ChemWiki - User contributions [en]

Mod:Hunt Research Group/hpc connections

2009-06-25T10:58:42Z

Qhn04:

''First version on 25th June 09 – Hieu Nguyen''

HPC system runs on Unix so if you are using Macintosh, Linux or any other Unix-based operating systems, simply open a terminal and use the ssh command line:

e.g. : ssh username@login.cx1.hpc.ic.ac.uk

If you are Windows users, you have to use a ssh client in order to connect to HPC. There are quite a few available online for free such as PuTTY, OpenSSH ….

An example for using PuTTY will be demonstrated below:

- Go to : http://chiark.greenend.org.uk/~sgtatham/putty/download.html to download the latest version of the software. Choose to download the file putty.exe (make sure you allow authentication for your firewall/Anti-virus to run the file) to a destination on your PC.

- Run putty.exe. There will be a promt:

[[Image:Putty1.JPG]]

- In the Host Name (or IP address) box, type login.cx1.hpc.ic.ac.uk and press Open. It will open a terminal and a dialogue box:

[[Image:Putty2.JPG]]

- Click on Yes to continue.
- In the terminal window, key in your username in the space after ‘ login as ‘ and Enter. You will be required to type in your password in order to login in the next line:

[[Image:Putty3.JPG]]

- Press Enter after your password and you will be connected to HPC.

File:Putty3.JPG

2009-06-25T10:54:17Z

Qhn04:

File:Putty2.JPG

2009-06-25T10:54:11Z

Qhn04:

File:Putty1.JPG

2009-06-25T10:53:58Z

Qhn04: putty setup 1

putty setup 1

Mod:Hunt Research Group/hpc connections

2009-06-25T09:38:32Z

Qhn04: New page: ''First version on 25th June 09 – Hieu Nguyen'' HPC system runs on Unix so if you are using Macintosh, Linux or any other Unix-based operating systems, simply open a terminal and use t...

''First version on 25th June 09 – Hieu Nguyen''

HPC system runs on Unix so if you are using Macintosh, Linux or any other Unix-based operating systems, simply open a terminal and use the ssh command line:

e.g. : ssh username@login.cx1.hpc.ic.ac.uk

If you are Windows users, you have to use a ssh client in order to connect to HPC. There are quite a few available online for free such as PuTTY, OpenSSH ….

An example for using PuTTY will be demonstrated below:

- Go to : http://chiark.greenend.org.uk/~sgtatham/putty/download.html to download the latest version of the software. Choose to download the file putty.exe (make sure you allow authentication for your firewall/Anti-virus to run the file) to a destination on your PC.

- Run putty.exe. There will be a promt:

- In the Host Name (or IP address) box, type login.cx1.hpc.ic.ac.uk and press Open. It will open a terminal and a dialogue box:

- Click on Yes to continue.
- In the terminal window, key in your username in the space after ‘ login as ‘ and Enter. You will be required to type in your password in order to login in the next line:

- Press Enter after your password and you will be connected to HPC.

Mod:Hunt Research Group/test

2009-06-19T13:59:27Z

Qhn04: New page: Test 1 1 1 1

Test 1 1 1
1

It:Anandamide

2006-10-24T19:34:18Z

Qhn04:

== Introduction ==

Anandamide (which is also known as arachidonoylethanolamide) is a naturally occurring endogenous cannabinoid neurotransmitter that plays a role in pain relief, eating and sleeping patterns, depression, memory and fertility. It can be found in the organs of both humans and animals, in particular the brain. Anandamide is responsible for the narcotic effect of marijuana, which produces a natural high. It is also found in high concentrations in chocolate. It is thought that Anandamide attaches to the protein receptor THC (tetrahydrocannabinol) on the membrane of cells and triggers a reaction inside the cells that makes us feel high. Anandamide is broken down fast naturally by the body but chocolate contains two substances, N-oleoylethanolamine and N-linoleoylethaolamine, which inhibit the natural breakdown of anandamide, hence preserving the natural high.

Anandamide got its name from the "''Sanskrit''" word "ananda", which means "bliss" i.e. a state of extreme happiness and amide. It was first isolated and structurally discovered in 1992, by Lumír Ondřej Hanuš and William Anthony Devane in the Laboratory of Raphael Mechoulam, at the Hebrew University.

==

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Anandamide'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:anandamide-struct.gif]]
|-
!{{chembox header}}| General
|-
! Systematic Chemical name
| (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)
icosa-5,8,11,14-tetraenamide
|-
!Synonyms
| Arachidonylethanolamide(AEA)
Arachidonic acid N-(hydroxyethyl)amide
|-
!Appearance
|Light yellow oil
|-
! Chemical formula
|C<sub>22</sub>H<sub>37</sub>NO<sub>2</sub>
|-
! Molecular Weight
| 347.54
|-
! CAS number
| 94421-68-8
|-
! Smile string
|CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(NCCO)=O
|-
!{{chembox header}}| Physical Properties
|-
!Solubility
|Soluble in ethanol
|-
!Density
|0.92g/mL (at 25<sup>o</sup>C)
|-
!{{chembox header}}|Safety
|-
!Precautions
|Keep away from skin and eyes
|-
|}

<jmol>
<jmolApplet>
<size>400</size>
<color>#FF69B4</color>
<script>zoom 100; cpk on;frame 1; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 10.383 0.053 -2.692 0.00 0.00 C+0
ATOM 2 C 0 9.332 1.090 -2.291 0.00 0.00 C+0
ATOM 3 C 0 8.617 0.627 -1.021 0.00 0.00 C+0
ATOM 4 C 0 7.566 1.665 -0.620 0.00 0.00 C+0
ATOM 5 C 0 6.851 1.202 0.651 0.00 0.00 C+0
ATOM 6 C 0 5.816 2.224 1.045 0.00 0.00 C+0
ATOM 7 C 0 4.578 1.853 1.262 0.00 0.00 C+0
ATOM 8 C 0 4.223 0.388 1.280 0.00 0.00 C+0
ATOM 9 C 0 3.509 0.060 2.566 0.00 0.00 C+0
ATOM 10 C 0 2.354 -0.557 2.535 0.00 0.00 C+0
ATOM 11 C 0 1.817 -1.084 1.229 0.00 0.00 C+0
ATOM 12 C 0 1.480 -2.546 1.379 0.00 0.00 C+0
ATOM 13 C 0 0.288 -2.980 1.053 0.00 0.00 C+0
ATOM 14 C 0 -0.688 -2.059 0.368 0.00 0.00 C+0
ATOM 15 C 0 -1.192 -2.711 -0.894 0.00 0.00 C+0
ATOM 16 C 0 -2.480 -2.834 -1.099 0.00 0.00 C+0
ATOM 17 C 0 -3.458 -2.180 -0.157 0.00 0.00 C+0
ATOM 18 C 0 -4.447 -1.330 -0.958 0.00 0.00 C+0
ATOM 19 C 0 -5.440 -0.666 -0.002 0.00 0.00 C+0
ATOM 20 C 0 -6.413 0.171 -0.791 0.00 0.00 C+0
ATOM 21 N 0 -7.385 0.854 -0.154 0.00 0.00 N+0
ATOM 22 C 0 -8.332 1.668 -0.921 0.00 0.00 C+0
ATOM 23 C 0 -9.325 2.332 0.036 0.00 0.00 C+0
ATOM 24 O 0 -8.631 3.253 0.879 0.00 0.00 O+0
ATOM 25 O 0 -6.322 0.231 -1.999 0.00 0.00 O+0
ATOM 26 H 0 11.109 -0.059 -1.886 0.00 0.00 H+0
ATOM 27 H 0 9.896 -0.905 -2.877 0.00 0.00 H+0
ATOM 28 H 0 10.893 0.382 -3.597 0.00 0.00 H+0
ATOM 29 H 0 9.819 2.047 -2.106 0.00 0.00 H+0
ATOM 30 H 0 8.606 1.201 -3.097 0.00 0.00 H+0
ATOM 31 H 0 8.130 -0.330 -1.206 0.00 0.00 H+0
ATOM 32 H 0 9.343 0.516 -0.215 0.00 0.00 H+0
ATOM 33 H 0 8.053 2.622 -0.435 0.00 0.00 H+0
ATOM 34 H 0 6.840 1.776 -1.426 0.00 0.00 H+0
ATOM 35 H 0 6.364 0.245 0.466 0.00 0.00 H+0
ATOM 36 H 0 7.577 1.091 1.456 0.00 0.00 H+0
ATOM 37 H 0 6.094 3.262 1.148 0.00 0.00 H+0
ATOM 38 H 0 3.813 2.596 1.429 0.00 0.00 H+0
ATOM 39 H 0 3.573 0.162 0.436 0.00 0.00 H+0
ATOM 40 H 0 5.133 -0.207 1.208 0.00 0.00 H+0
ATOM 41 H 0 3.950 0.334 3.514 0.00 0.00 H+0
ATOM 42 H 0 1.786 -0.687 3.444 0.00 0.00 H+0
ATOM 43 H 0 0.918 -0.531 0.956 0.00 0.00 H+0
ATOM 44 H 0 2.570 -0.962 0.451 0.00 0.00 H+0
ATOM 45 H 0 2.223 -3.235 1.754 0.00 0.00 H+0
ATOM 46 H 0 0.005 -3.998 1.277 0.00 0.00 H+0
ATOM 47 H 0 -1.528 -1.859 1.033 0.00 0.00 H+0
ATOM 48 H 0 -0.190 -1.122 0.119 0.00 0.00 H+0
ATOM 49 H 0 -0.491 -3.078 -1.630 0.00 0.00 H+0
ATOM 50 H 0 -2.841 -3.403 -1.943 0.00 0.00 H+0
ATOM 51 H 0 -4.002 -2.948 0.393 0.00 0.00 H+0
ATOM 52 H 0 -2.918 -1.544 0.544 0.00 0.00 H+0
ATOM 53 H 0 -3.903 -0.562 -1.508 0.00 0.00 H+0
ATOM 54 H 0 -4.987 -1.965 -1.660 0.00 0.00 H+0
ATOM 55 H 0 -5.983 -1.434 0.548 0.00 0.00 H+0
ATOM 56 H 0 -4.899 -0.030 0.700 0.00 0.00 H+0
ATOM 57 H 0 -7.459 0.806 0.812 0.00 0.00 H+0
ATOM 58 H 0 -7.788 2.436 -1.471 0.00 0.00 H+0
ATOM 59 H 0 -8.872 1.032 -1.622 0.00 0.00 H+0
ATOM 60 H 0 -10.082 2.865 -0.540 0.00 0.00 H+0
ATOM 61 H 0 -9.805 1.569 0.648 0.00 0.00 H+0
ATOM 62 H 0 -9.291 3.648 1.464 0.00 0.00 H+0
CONECT 1 2 26 27 28 NONE 67
CONECT 2 1 3 29 30 NONE 68
CONECT 3 2 4 31 32 NONE 69
CONECT 4 3 5 33 34 NONE 70
CONECT 5 4 6 35 36 NONE 71
CONECT 6 5 7 37 0 NONE 72
CONECT 7 6 8 38 0 NONE 73
CONECT 8 7 9 39 40 NONE 74
CONECT 9 8 10 41 0 NONE 75
CONECT 10 9 11 42 0 NONE 76
CONECT 11 10 12 43 44 NONE 77
CONECT 12 11 13 45 0 NONE 78
CONECT 13 12 14 46 0 NONE 79
CONECT 14 13 15 47 48 NONE 80
CONECT 15 14 16 49 0 NONE 81
CONECT 16 15 17 50 0 NONE 82
CONECT 17 16 18 51 52 NONE 83
CONECT 18 17 19 53 54 NONE 84
CONECT 19 18 20 55 56 NONE 85
CONECT 20 19 21 25 0 NONE 86
CONECT 21 20 22 57 0 NONE 87
CONECT 22 21 23 58 59 NONE 88
CONECT 23 22 24 60 61 NONE 89
CONECT 24 23 62 0 0 NONE 90
CONECT 25 20 0 0 0 NONE 91
END NONE 92
</inlineContents>
</jmolApplet>
</jmol>
[[User:Smbc05|Smbc05]] 14:53, 20 October 2006 (BST)

==Structure==
Anandamide is fat-soluble due to its long hydrocarbon tail. It can pass through the hydrocarbon-rich curtain which isolates the brain from the bloodstream easily. Unlike THC, anandamide breaks down very quickly in the body; which is also the reason why anandamide does not produce an everlasting natural 'high'. [http://antoine.frostburg.edu/chem/senese/101/features/anandamide.shtml]

With the long unsaturated hydrocarbon chain, anandamide possesses a very flexible structure of 16 torsion angles allowing hundreds of conformers. However, researchs showed that the molecule lacks internal folding of the aliphatic chain and its structure is somewhere between linear and U-shaped. This may explain the function of anandamide as a ligand for cannabinoid receptors such as CB1 and CB2.
{|
|-
| align="center" colspan="2" bgcolor="#ffffff" |[[Image: Prefered_conformation_of_anandamide.jpg]] ||Summary of NMR-based structural calculation of AEA conformations in chloroform solution, 32 sets of conformational families were generated and grouped together with the cutoff energy of 36 kcal/mol, showing that AEA mainly assumes 36% of the conformers in extended pseudo helical shapes (A in a side view and a top view), 17% in the twisted “U”-shapes” (B), 17% in the “L” shapes, 6% in “Γ” shapes, and 24% in “C” shapes (E). The energy differences among these conformers are about 0.2~2.5 kcal/mol.
|-
|}
==Functions in human body==
Anandamide has certain functions in our body, and it is not as simple as producing happiness. Anandamide is synthesized in those areas in the brain that are important in memory and higher thought processes, as well as areas which control movements.

Other than the brain, anandamide can also be found in other parts of the body, such as in the uterus. In fact, the highest concentration of anandamide found in our body is not the brain, but in the uterus just before the implantation of the embryo; and its concentration varies with the receptivity of the uterus. Anandamide acts as a chemical messenger between the embryo and uterus during the implantation of the embryo in the uterine wall, which means one of the first communications that occurs between the mother and child is carried out by anandamide. [http://antoine.frostburg.edu/chem/senese/101/features/anandamide.shtml]

==Anandamide and Chocolate==
In 1996, Daniele Piomelli and co-workers at the Neurosciences Institute in San Diego discovered three other compounds in dark chocolate which were very similar to anandamide. Other compounds such as N-acylethanolamines were also found to block the breakdown of anandamide. Due to the inhibitation of the natural breakdown of anadamide, it may stick around in our body longer, making us feel good longer when we eat chocolate. Hence, the pleasure of chocolate is a result of the total effect of anandamide and anandamide-preserving N-acylethanolamines. [http://www.exploratorium.edu/exploring/exploring_chocolate/choc_8.html]

==Future use==
A new family of therapeutic drugs may be developed from the discovery of Anandamide.

==Reference==
http://en.wikipedia.org/wiki/Anandamide

http://antoine.frostburg.edu/chem/senese/101/features/anandamide.shtml

http://www.exploratorium.edu/exploring/exploring_chocolate/choc_8.html

Sigma-Aldrich Online MSDS: http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/A0580

C. Bonechi, A. B. V. B. M. F. A. D. C. R. (2001). Conformational analysis of <I>N</I>-arachidonylethanolamide (anandamide) using nuclear magnetic resonance and theoretical calculations. Magn. Res. Chem. 39: 432-437.

Chen, J.-Z., X.-W. Han, et al. (2005). "Preferred conformations of endogenous cannabinoid ligand anandamide." Life Sciences 76(18): 2053-2069.

It:Anandamide

2006-10-24T19:30:41Z

Qhn04: Adding conformation info

== Introduction ==

Anandamide (which is also known as arachidonoylethanolamide) is a naturally occurring endogenous cannabinoid neurotransmitter that plays a role in pain relief, eating and sleeping patterns, depression, memory and fertility. It can be found in the organs of both humans and animals, in particular the brain. Anandamide is responsible for the narcotic effect of marijuana, which produces a natural high. It is also found in high concentrations in chocolate. It is thought that Anandamide attaches to the protein receptor THC (tetrahydrocannabinol) on the membrane of cells and triggers a reaction inside the cells that makes us feel high. Anandamide is broken down fast naturally by the body but chocolate contains two substances, N-oleoylethanolamine and N-linoleoylethaolamine, which inhibit the natural breakdown of anandamide, hence preserving the natural high.

Anandamide got its name from the "''Sanskrit''" word "ananda", which means "bliss" i.e. a state of extreme happiness and amide. It was first isolated and structurally discovered in 1992, by Lumír Ondřej Hanuš and William Anthony Devane in the Laboratory of Raphael Mechoulam, at the Hebrew University.

==

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Anandamide'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:anandamide-struct.gif]]
|-
!{{chembox header}}| General
|-
! Systematic Chemical name
| (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)
icosa-5,8,11,14-tetraenamide
|-
!Synonyms
| Arachidonylethanolamide(AEA)
Arachidonic acid N-(hydroxyethyl)amide
|-
!Appearance
|Light yellow oil
|-
! Chemical formula
|C<sub>22</sub>H<sub>37</sub>NO<sub>2</sub>
|-
! Molecular Weight
| 347.54
|-
! CAS number
| 94421-68-8
|-
! Smile string
|CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(NCCO)=O
|-
!{{chembox header}}| Physical Properties
|-
!Solubility
|Soluble in ethanol
|-
!Density
|0.92g/mL (at 25<sup>o</sup>C)
|-
!{{chembox header}}|Safety
|-
!Precautions
|Keep away from skin and eyes
|-
|}

<jmol>
<jmolApplet>
<size>400</size>
<color>#FF69B4</color>
<script>zoom 100; cpk on;frame 1; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 10.383 0.053 -2.692 0.00 0.00 C+0
ATOM 2 C 0 9.332 1.090 -2.291 0.00 0.00 C+0
ATOM 3 C 0 8.617 0.627 -1.021 0.00 0.00 C+0
ATOM 4 C 0 7.566 1.665 -0.620 0.00 0.00 C+0
ATOM 5 C 0 6.851 1.202 0.651 0.00 0.00 C+0
ATOM 6 C 0 5.816 2.224 1.045 0.00 0.00 C+0
ATOM 7 C 0 4.578 1.853 1.262 0.00 0.00 C+0
ATOM 8 C 0 4.223 0.388 1.280 0.00 0.00 C+0
ATOM 9 C 0 3.509 0.060 2.566 0.00 0.00 C+0
ATOM 10 C 0 2.354 -0.557 2.535 0.00 0.00 C+0
ATOM 11 C 0 1.817 -1.084 1.229 0.00 0.00 C+0
ATOM 12 C 0 1.480 -2.546 1.379 0.00 0.00 C+0
ATOM 13 C 0 0.288 -2.980 1.053 0.00 0.00 C+0
ATOM 14 C 0 -0.688 -2.059 0.368 0.00 0.00 C+0
ATOM 15 C 0 -1.192 -2.711 -0.894 0.00 0.00 C+0
ATOM 16 C 0 -2.480 -2.834 -1.099 0.00 0.00 C+0
ATOM 17 C 0 -3.458 -2.180 -0.157 0.00 0.00 C+0
ATOM 18 C 0 -4.447 -1.330 -0.958 0.00 0.00 C+0
ATOM 19 C 0 -5.440 -0.666 -0.002 0.00 0.00 C+0
ATOM 20 C 0 -6.413 0.171 -0.791 0.00 0.00 C+0
ATOM 21 N 0 -7.385 0.854 -0.154 0.00 0.00 N+0
ATOM 22 C 0 -8.332 1.668 -0.921 0.00 0.00 C+0
ATOM 23 C 0 -9.325 2.332 0.036 0.00 0.00 C+0
ATOM 24 O 0 -8.631 3.253 0.879 0.00 0.00 O+0
ATOM 25 O 0 -6.322 0.231 -1.999 0.00 0.00 O+0
ATOM 26 H 0 11.109 -0.059 -1.886 0.00 0.00 H+0
ATOM 27 H 0 9.896 -0.905 -2.877 0.00 0.00 H+0
ATOM 28 H 0 10.893 0.382 -3.597 0.00 0.00 H+0
ATOM 29 H 0 9.819 2.047 -2.106 0.00 0.00 H+0
ATOM 30 H 0 8.606 1.201 -3.097 0.00 0.00 H+0
ATOM 31 H 0 8.130 -0.330 -1.206 0.00 0.00 H+0
ATOM 32 H 0 9.343 0.516 -0.215 0.00 0.00 H+0
ATOM 33 H 0 8.053 2.622 -0.435 0.00 0.00 H+0
ATOM 34 H 0 6.840 1.776 -1.426 0.00 0.00 H+0
ATOM 35 H 0 6.364 0.245 0.466 0.00 0.00 H+0
ATOM 36 H 0 7.577 1.091 1.456 0.00 0.00 H+0
ATOM 37 H 0 6.094 3.262 1.148 0.00 0.00 H+0
ATOM 38 H 0 3.813 2.596 1.429 0.00 0.00 H+0
ATOM 39 H 0 3.573 0.162 0.436 0.00 0.00 H+0
ATOM 40 H 0 5.133 -0.207 1.208 0.00 0.00 H+0
ATOM 41 H 0 3.950 0.334 3.514 0.00 0.00 H+0
ATOM 42 H 0 1.786 -0.687 3.444 0.00 0.00 H+0
ATOM 43 H 0 0.918 -0.531 0.956 0.00 0.00 H+0
ATOM 44 H 0 2.570 -0.962 0.451 0.00 0.00 H+0
ATOM 45 H 0 2.223 -3.235 1.754 0.00 0.00 H+0
ATOM 46 H 0 0.005 -3.998 1.277 0.00 0.00 H+0
ATOM 47 H 0 -1.528 -1.859 1.033 0.00 0.00 H+0
ATOM 48 H 0 -0.190 -1.122 0.119 0.00 0.00 H+0
ATOM 49 H 0 -0.491 -3.078 -1.630 0.00 0.00 H+0
ATOM 50 H 0 -2.841 -3.403 -1.943 0.00 0.00 H+0
ATOM 51 H 0 -4.002 -2.948 0.393 0.00 0.00 H+0
ATOM 52 H 0 -2.918 -1.544 0.544 0.00 0.00 H+0
ATOM 53 H 0 -3.903 -0.562 -1.508 0.00 0.00 H+0
ATOM 54 H 0 -4.987 -1.965 -1.660 0.00 0.00 H+0
ATOM 55 H 0 -5.983 -1.434 0.548 0.00 0.00 H+0
ATOM 56 H 0 -4.899 -0.030 0.700 0.00 0.00 H+0
ATOM 57 H 0 -7.459 0.806 0.812 0.00 0.00 H+0
ATOM 58 H 0 -7.788 2.436 -1.471 0.00 0.00 H+0
ATOM 59 H 0 -8.872 1.032 -1.622 0.00 0.00 H+0
ATOM 60 H 0 -10.082 2.865 -0.540 0.00 0.00 H+0
ATOM 61 H 0 -9.805 1.569 0.648 0.00 0.00 H+0
ATOM 62 H 0 -9.291 3.648 1.464 0.00 0.00 H+0
CONECT 1 2 26 27 28 NONE 67
CONECT 2 1 3 29 30 NONE 68
CONECT 3 2 4 31 32 NONE 69
CONECT 4 3 5 33 34 NONE 70
CONECT 5 4 6 35 36 NONE 71
CONECT 6 5 7 37 0 NONE 72
CONECT 7 6 8 38 0 NONE 73
CONECT 8 7 9 39 40 NONE 74
CONECT 9 8 10 41 0 NONE 75
CONECT 10 9 11 42 0 NONE 76
CONECT 11 10 12 43 44 NONE 77
CONECT 12 11 13 45 0 NONE 78
CONECT 13 12 14 46 0 NONE 79
CONECT 14 13 15 47 48 NONE 80
CONECT 15 14 16 49 0 NONE 81
CONECT 16 15 17 50 0 NONE 82
CONECT 17 16 18 51 52 NONE 83
CONECT 18 17 19 53 54 NONE 84
CONECT 19 18 20 55 56 NONE 85
CONECT 20 19 21 25 0 NONE 86
CONECT 21 20 22 57 0 NONE 87
CONECT 22 21 23 58 59 NONE 88
CONECT 23 22 24 60 61 NONE 89
CONECT 24 23 62 0 0 NONE 90
CONECT 25 20 0 0 0 NONE 91
END NONE 92
</inlineContents>
</jmolApplet>
</jmol>
[[User:Smbc05|Smbc05]] 14:53, 20 October 2006 (BST)

==Structure==
Anandamide is fat-soluble due to its long hydrocarbon tail. It can pass through the hydrocarbon-rich curtain which isolates the brain from the bloodstream easily. Unlike THC, anandamide breaks down very quickly in the body; which is also the reason why anandamide does not produce an everlasting natural 'high'. [http://antoine.frostburg.edu/chem/senese/101/features/anandamide.shtml]

With the long unsaturated hydrocarbon chain, anandamide possesses a very flexible structure of 16 torsion angles allowing hundreds of conformers. However, researchs showed that the molecule lacks internal folding of the aliphatic chain and its structure is somewhere between linear and U-shaped. This may explain the function of anandamide as a ligand for cannabinoid receptors such as CB1 and CB2.
{|
|-
| align="center" colspan="2" bgcolor="#ffffff" |[[Image: Prefered_conformation_of_anandamide.jpg]] ||Summary of NMR-based structural calculation of AEA conformations in chloroform solution, 32 sets of conformational families were generated and grouped together with the cutoff energy of 36 kcal/mol, showing that AEA mainly assumes 36% of the conformers in extended pseudo helical shapes (A in a side view and a top view), 17% in the twisted “U”-shapes” (B), 17% in the “L” shapes, 6% in “Γ” shapes, and 24% in “C” shapes (E). The energy differences among these conformers are about 0.2~2.5 kcal/mol.
|-
|}
==Functions in human body==
Anandamide has certain functions in our body, and it is not as simple as producing happiness. Anandamide is synthesized in those areas in the brain that are important in memory and higher thought processes, as well as areas which control movements.

Other than the brain, anandamide can also be found in other parts of the body, such as in the uterus. In fact, the highest concentration of anandamide found in our body is not the brain, but in the uterus just before the implantation of the embryo; and its concentration varies with the receptivity of the uterus. Anandamide acts as a chemical messenger between the embryo and uterus during the implantation of the embryo in the uterine wall, which means one of the first communications that occurs between the mother and child is carried out by anandamide. [http://antoine.frostburg.edu/chem/senese/101/features/anandamide.shtml]

==Anandamide and Chocolate==
In 1996, Daniele Piomelli and co-workers at the Neurosciences Institute in San Diego discovered three other compounds in dark chocolate which were very similar to anandamide. Other compounds such as N-acylethanolamines were also found to block the breakdown of anandamide. Due to the inhibitation of the natural breakdown of anadamide, it may stick around in our body longer, making us feel good longer when we eat chocolate. Hence, the pleasure of chocolate is a result of the total effect of anandamide and anandamide-preserving N-acylethanolamines. [http://www.exploratorium.edu/exploring/exploring_chocolate/choc_8.html]

==Future use==
A new family of therapeutic drugs may be developed from the discovery of Anandamide.

==Reference==
http://en.wikipedia.org/wiki/Anandamide

http://antoine.frostburg.edu/chem/senese/101/features/anandamide.shtml

http://www.exploratorium.edu/exploring/exploring_chocolate/choc_8.html

Sigma-Aldrich Online MSDS: http://www.sigmaaldrich.com/catalog/search/ProductDetail/SIGMA/A0580

C. Bonechi, A. B. V. B. M. F. A. D. C. R. (2001). Conformational analysis of <I>N</I>-arachidonylethanolamide (anandamide) using nuclear magnetic resonance and theoretical calculations. 39: 432-437.

Chen, J.-Z., X.-W. Han, et al. (2005). "Preferred conformations of endogenous cannabinoid ligand anandamide." Life Sciences 76(18): 2053-2069.

File:Prefered conformation of anandamide.jpg

2006-10-24T18:26:42Z

Qhn04:

It:Anandamide

2006-10-23T14:04:44Z

Qhn04: Adding discovery of Anandamide

== Anandamide ==

Anandamide (which is also known as arachidonoylethanolamide) is a naturally occurring endogenous cannabinoid neurotransmitter that plays a role in pain relief, eating and sleeping patterns, depression, memory and fertility. It can be found in the organs of both humans and animals, in particular the brain.

Anandamide got its name from the "''Sanskrit''" word "ananda", which means "bliss" i.e. a state of extreme happiness and amide. It was first isolated and structurally discovered in 1992, by Lumír Ondřej Hanuš and William Anthony Devane in the Laboratory of Raphael Mechoulam, at the Hebrew University.

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Anandamide'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:anandamide-struct.gif]]
|-
! Chemical name
| (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)
icosa-5,8,11,14-tetraenamide
|-
! Chemical formula
|C<sub>22</sub>H<sub>37</sub>NO<sub>2</sub>
|-
! Molecular Weight
| 347.54
|-
! CAS number
| 94421-68-8
|-
! Smile string
|CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(NCCO)=O
|}

<jmol>
<jmolApplet>
<size>400</size>
<color>#FF69B4</color>
<script>zoom 100; cpk on;frame 1; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 10.383 0.053 -2.692 0.00 0.00 C+0
ATOM 2 C 0 9.332 1.090 -2.291 0.00 0.00 C+0
ATOM 3 C 0 8.617 0.627 -1.021 0.00 0.00 C+0
ATOM 4 C 0 7.566 1.665 -0.620 0.00 0.00 C+0
ATOM 5 C 0 6.851 1.202 0.651 0.00 0.00 C+0
ATOM 6 C 0 5.816 2.224 1.045 0.00 0.00 C+0
ATOM 7 C 0 4.578 1.853 1.262 0.00 0.00 C+0
ATOM 8 C 0 4.223 0.388 1.280 0.00 0.00 C+0
ATOM 9 C 0 3.509 0.060 2.566 0.00 0.00 C+0
ATOM 10 C 0 2.354 -0.557 2.535 0.00 0.00 C+0
ATOM 11 C 0 1.817 -1.084 1.229 0.00 0.00 C+0
ATOM 12 C 0 1.480 -2.546 1.379 0.00 0.00 C+0
ATOM 13 C 0 0.288 -2.980 1.053 0.00 0.00 C+0
ATOM 14 C 0 -0.688 -2.059 0.368 0.00 0.00 C+0
ATOM 15 C 0 -1.192 -2.711 -0.894 0.00 0.00 C+0
ATOM 16 C 0 -2.480 -2.834 -1.099 0.00 0.00 C+0
ATOM 17 C 0 -3.458 -2.180 -0.157 0.00 0.00 C+0
ATOM 18 C 0 -4.447 -1.330 -0.958 0.00 0.00 C+0
ATOM 19 C 0 -5.440 -0.666 -0.002 0.00 0.00 C+0
ATOM 20 C 0 -6.413 0.171 -0.791 0.00 0.00 C+0
ATOM 21 N 0 -7.385 0.854 -0.154 0.00 0.00 N+0
ATOM 22 C 0 -8.332 1.668 -0.921 0.00 0.00 C+0
ATOM 23 C 0 -9.325 2.332 0.036 0.00 0.00 C+0
ATOM 24 O 0 -8.631 3.253 0.879 0.00 0.00 O+0
ATOM 25 O 0 -6.322 0.231 -1.999 0.00 0.00 O+0
ATOM 26 H 0 11.109 -0.059 -1.886 0.00 0.00 H+0
ATOM 27 H 0 9.896 -0.905 -2.877 0.00 0.00 H+0
ATOM 28 H 0 10.893 0.382 -3.597 0.00 0.00 H+0
ATOM 29 H 0 9.819 2.047 -2.106 0.00 0.00 H+0
ATOM 30 H 0 8.606 1.201 -3.097 0.00 0.00 H+0
ATOM 31 H 0 8.130 -0.330 -1.206 0.00 0.00 H+0
ATOM 32 H 0 9.343 0.516 -0.215 0.00 0.00 H+0
ATOM 33 H 0 8.053 2.622 -0.435 0.00 0.00 H+0
ATOM 34 H 0 6.840 1.776 -1.426 0.00 0.00 H+0
ATOM 35 H 0 6.364 0.245 0.466 0.00 0.00 H+0
ATOM 36 H 0 7.577 1.091 1.456 0.00 0.00 H+0
ATOM 37 H 0 6.094 3.262 1.148 0.00 0.00 H+0
ATOM 38 H 0 3.813 2.596 1.429 0.00 0.00 H+0
ATOM 39 H 0 3.573 0.162 0.436 0.00 0.00 H+0
ATOM 40 H 0 5.133 -0.207 1.208 0.00 0.00 H+0
ATOM 41 H 0 3.950 0.334 3.514 0.00 0.00 H+0
ATOM 42 H 0 1.786 -0.687 3.444 0.00 0.00 H+0
ATOM 43 H 0 0.918 -0.531 0.956 0.00 0.00 H+0
ATOM 44 H 0 2.570 -0.962 0.451 0.00 0.00 H+0
ATOM 45 H 0 2.223 -3.235 1.754 0.00 0.00 H+0
ATOM 46 H 0 0.005 -3.998 1.277 0.00 0.00 H+0
ATOM 47 H 0 -1.528 -1.859 1.033 0.00 0.00 H+0
ATOM 48 H 0 -0.190 -1.122 0.119 0.00 0.00 H+0
ATOM 49 H 0 -0.491 -3.078 -1.630 0.00 0.00 H+0
ATOM 50 H 0 -2.841 -3.403 -1.943 0.00 0.00 H+0
ATOM 51 H 0 -4.002 -2.948 0.393 0.00 0.00 H+0
ATOM 52 H 0 -2.918 -1.544 0.544 0.00 0.00 H+0
ATOM 53 H 0 -3.903 -0.562 -1.508 0.00 0.00 H+0
ATOM 54 H 0 -4.987 -1.965 -1.660 0.00 0.00 H+0
ATOM 55 H 0 -5.983 -1.434 0.548 0.00 0.00 H+0
ATOM 56 H 0 -4.899 -0.030 0.700 0.00 0.00 H+0
ATOM 57 H 0 -7.459 0.806 0.812 0.00 0.00 H+0
ATOM 58 H 0 -7.788 2.436 -1.471 0.00 0.00 H+0
ATOM 59 H 0 -8.872 1.032 -1.622 0.00 0.00 H+0
ATOM 60 H 0 -10.082 2.865 -0.540 0.00 0.00 H+0
ATOM 61 H 0 -9.805 1.569 0.648 0.00 0.00 H+0
ATOM 62 H 0 -9.291 3.648 1.464 0.00 0.00 H+0
CONECT 1 2 26 27 28 NONE 67
CONECT 2 1 3 29 30 NONE 68
CONECT 3 2 4 31 32 NONE 69
CONECT 4 3 5 33 34 NONE 70
CONECT 5 4 6 35 36 NONE 71
CONECT 6 5 7 37 0 NONE 72
CONECT 7 6 8 38 0 NONE 73
CONECT 8 7 9 39 40 NONE 74
CONECT 9 8 10 41 0 NONE 75
CONECT 10 9 11 42 0 NONE 76
CONECT 11 10 12 43 44 NONE 77
CONECT 12 11 13 45 0 NONE 78
CONECT 13 12 14 46 0 NONE 79
CONECT 14 13 15 47 48 NONE 80
CONECT 15 14 16 49 0 NONE 81
CONECT 16 15 17 50 0 NONE 82
CONECT 17 16 18 51 52 NONE 83
CONECT 18 17 19 53 54 NONE 84
CONECT 19 18 20 55 56 NONE 85
CONECT 20 19 21 25 0 NONE 86
CONECT 21 20 22 57 0 NONE 87
CONECT 22 21 23 58 59 NONE 88
CONECT 23 22 24 60 61 NONE 89
CONECT 24 23 62 0 0 NONE 90
CONECT 25 20 0 0 0 NONE 91
END NONE 92
</inlineContents>
</jmolApplet>
</jmol>
[[User:Smbc05|Smbc05]] 14:53, 20 October 2006 (BST)

It:Anandamide

2006-10-23T13:24:04Z

Qhn04: General info

== Anandamide ==

Anandamide (which is also known as arachidonoylethanolamide) is a naturally occurring endogenous cannabinoid neurotransmitter that plays a role in pain relief, eating and sleeping patterns, depression, memory and fertility. It can be found in the organs of both humans and animals, in particular the brain.

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Anandamide'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:anandamide-struct.gif]]
|-
! Chemical name
| (5Z,8Z,11Z,14Z)-N-(2-hydroxyethyl)
icosa-5,8,11,14-tetraenamide
|-
! Chemical formula
|C<sub>22</sub>H<sub>37</sub>NO<sub>2</sub>
|-
! Molecular Weight
| 347.54
|-
! CAS number
| 94421-68-8
|-
! Smile string
|CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(NCCO)=O
|}

<jmol>
<jmolApplet>
<size>400</size>
<color>#FF69B4</color>
<script>zoom 100; cpk on;frame 1; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 10.383 0.053 -2.692 0.00 0.00 C+0
ATOM 2 C 0 9.332 1.090 -2.291 0.00 0.00 C+0
ATOM 3 C 0 8.617 0.627 -1.021 0.00 0.00 C+0
ATOM 4 C 0 7.566 1.665 -0.620 0.00 0.00 C+0
ATOM 5 C 0 6.851 1.202 0.651 0.00 0.00 C+0
ATOM 6 C 0 5.816 2.224 1.045 0.00 0.00 C+0
ATOM 7 C 0 4.578 1.853 1.262 0.00 0.00 C+0
ATOM 8 C 0 4.223 0.388 1.280 0.00 0.00 C+0
ATOM 9 C 0 3.509 0.060 2.566 0.00 0.00 C+0
ATOM 10 C 0 2.354 -0.557 2.535 0.00 0.00 C+0
ATOM 11 C 0 1.817 -1.084 1.229 0.00 0.00 C+0
ATOM 12 C 0 1.480 -2.546 1.379 0.00 0.00 C+0
ATOM 13 C 0 0.288 -2.980 1.053 0.00 0.00 C+0
ATOM 14 C 0 -0.688 -2.059 0.368 0.00 0.00 C+0
ATOM 15 C 0 -1.192 -2.711 -0.894 0.00 0.00 C+0
ATOM 16 C 0 -2.480 -2.834 -1.099 0.00 0.00 C+0
ATOM 17 C 0 -3.458 -2.180 -0.157 0.00 0.00 C+0
ATOM 18 C 0 -4.447 -1.330 -0.958 0.00 0.00 C+0
ATOM 19 C 0 -5.440 -0.666 -0.002 0.00 0.00 C+0
ATOM 20 C 0 -6.413 0.171 -0.791 0.00 0.00 C+0
ATOM 21 N 0 -7.385 0.854 -0.154 0.00 0.00 N+0
ATOM 22 C 0 -8.332 1.668 -0.921 0.00 0.00 C+0
ATOM 23 C 0 -9.325 2.332 0.036 0.00 0.00 C+0
ATOM 24 O 0 -8.631 3.253 0.879 0.00 0.00 O+0
ATOM 25 O 0 -6.322 0.231 -1.999 0.00 0.00 O+0
ATOM 26 H 0 11.109 -0.059 -1.886 0.00 0.00 H+0
ATOM 27 H 0 9.896 -0.905 -2.877 0.00 0.00 H+0
ATOM 28 H 0 10.893 0.382 -3.597 0.00 0.00 H+0
ATOM 29 H 0 9.819 2.047 -2.106 0.00 0.00 H+0
ATOM 30 H 0 8.606 1.201 -3.097 0.00 0.00 H+0
ATOM 31 H 0 8.130 -0.330 -1.206 0.00 0.00 H+0
ATOM 32 H 0 9.343 0.516 -0.215 0.00 0.00 H+0
ATOM 33 H 0 8.053 2.622 -0.435 0.00 0.00 H+0
ATOM 34 H 0 6.840 1.776 -1.426 0.00 0.00 H+0
ATOM 35 H 0 6.364 0.245 0.466 0.00 0.00 H+0
ATOM 36 H 0 7.577 1.091 1.456 0.00 0.00 H+0
ATOM 37 H 0 6.094 3.262 1.148 0.00 0.00 H+0
ATOM 38 H 0 3.813 2.596 1.429 0.00 0.00 H+0
ATOM 39 H 0 3.573 0.162 0.436 0.00 0.00 H+0
ATOM 40 H 0 5.133 -0.207 1.208 0.00 0.00 H+0
ATOM 41 H 0 3.950 0.334 3.514 0.00 0.00 H+0
ATOM 42 H 0 1.786 -0.687 3.444 0.00 0.00 H+0
ATOM 43 H 0 0.918 -0.531 0.956 0.00 0.00 H+0
ATOM 44 H 0 2.570 -0.962 0.451 0.00 0.00 H+0
ATOM 45 H 0 2.223 -3.235 1.754 0.00 0.00 H+0
ATOM 46 H 0 0.005 -3.998 1.277 0.00 0.00 H+0
ATOM 47 H 0 -1.528 -1.859 1.033 0.00 0.00 H+0
ATOM 48 H 0 -0.190 -1.122 0.119 0.00 0.00 H+0
ATOM 49 H 0 -0.491 -3.078 -1.630 0.00 0.00 H+0
ATOM 50 H 0 -2.841 -3.403 -1.943 0.00 0.00 H+0
ATOM 51 H 0 -4.002 -2.948 0.393 0.00 0.00 H+0
ATOM 52 H 0 -2.918 -1.544 0.544 0.00 0.00 H+0
ATOM 53 H 0 -3.903 -0.562 -1.508 0.00 0.00 H+0
ATOM 54 H 0 -4.987 -1.965 -1.660 0.00 0.00 H+0
ATOM 55 H 0 -5.983 -1.434 0.548 0.00 0.00 H+0
ATOM 56 H 0 -4.899 -0.030 0.700 0.00 0.00 H+0
ATOM 57 H 0 -7.459 0.806 0.812 0.00 0.00 H+0
ATOM 58 H 0 -7.788 2.436 -1.471 0.00 0.00 H+0
ATOM 59 H 0 -8.872 1.032 -1.622 0.00 0.00 H+0
ATOM 60 H 0 -10.082 2.865 -0.540 0.00 0.00 H+0
ATOM 61 H 0 -9.805 1.569 0.648 0.00 0.00 H+0
ATOM 62 H 0 -9.291 3.648 1.464 0.00 0.00 H+0
CONECT 1 2 26 27 28 NONE 67
CONECT 2 1 3 29 30 NONE 68
CONECT 3 2 4 31 32 NONE 69
CONECT 4 3 5 33 34 NONE 70
CONECT 5 4 6 35 36 NONE 71
CONECT 6 5 7 37 0 NONE 72
CONECT 7 6 8 38 0 NONE 73
CONECT 8 7 9 39 40 NONE 74
CONECT 9 8 10 41 0 NONE 75
CONECT 10 9 11 42 0 NONE 76
CONECT 11 10 12 43 44 NONE 77
CONECT 12 11 13 45 0 NONE 78
CONECT 13 12 14 46 0 NONE 79
CONECT 14 13 15 47 48 NONE 80
CONECT 15 14 16 49 0 NONE 81
CONECT 16 15 17 50 0 NONE 82
CONECT 17 16 18 51 52 NONE 83
CONECT 18 17 19 53 54 NONE 84
CONECT 19 18 20 55 56 NONE 85
CONECT 20 19 21 25 0 NONE 86
CONECT 21 20 22 57 0 NONE 87
CONECT 22 21 23 58 59 NONE 88
CONECT 23 22 24 60 61 NONE 89
CONECT 24 23 62 0 0 NONE 90
CONECT 25 20 0 0 0 NONE 91
END NONE 92
</inlineContents>
</jmolApplet>
</jmol>
[[User:Smbc05|Smbc05]] 14:53, 20 October 2006 (BST)

It:Jacobsen

2006-10-20T14:50:11Z

Qhn04: /* '''Preparation of the catalyst''' */

=='''Jacobsen Catalyst'''==
==='''Introduction'''===
Jacobsen catalyst is the most efficient and commercially available compound among the chiral manganese(III)-salen complexes with the IUPAC name: ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''. As the name suggests, the compound is widely used as a catalyst in the epoxidation of olefins for its enantioseletivity.

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Jacobsen Catalyst'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:Jacobsen_catalyst.gif]]
|-
| [[IUPAC nomenclature|Chemical name]]
| ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''
|-
| [[CAS nummber]]
| 138124-32-0
|-
| [[Chemical formula]]
| {{{formula|C<sub>36</sub>H<sub>52</sub>ClMnN<sub>2</sub>O<sub>2</sub>
|-
| [[Molecular mass]]
| {{{mol_mass|635.21 g/mol
|-
| [[Simplified molecular input line entry specification|SMILES]]
| {{{SMILES|[Me3C]C(C=C2C(C)(C)C)=CC1=C2O[Mn+3]45[N]([C@H]3[C@H]
([N]4=CC(C=C(C(C)(C)C)C=C6[Me3C])=C6O5)CCCC3)=C1
|-
| [[Colour]]
| {{{Colour| Brown
|-
|}

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.987 -2.724 0.763 0.00 0.00 C+0
ATOM 2 C 0 -5.157 -2.243 -0.430 0.00 0.00 C+0
ATOM 3 C 0 -3.953 -1.487 0.069 0.00 0.00 C+0
ATOM 4 C 0 -3.029 -2.117 0.886 0.00 0.00 C+0
ATOM 5 C 0 -1.915 -1.431 1.316 0.00 0.00 C+0
ATOM 6 C 0 -0.915 -2.125 2.205 0.00 0.00 C+0
ATOM 7 C 0 -1.395 -3.547 2.500 0.00 0.00 C+0
ATOM 8 C 0 0.442 -2.181 1.499 0.00 0.00 C+0
ATOM 9 C 0 -0.776 -1.350 3.517 0.00 0.00 C+0
ATOM 10 C 0 -3.768 -0.176 -0.292 0.00 0.00 C+0
ATOM 11 C 0 -2.649 0.553 0.160 0.00 0.00 C+0
ATOM 12 C 0 -1.697 -0.105 0.941 0.00 0.00 C+0
ATOM 13 O 0 -0.457 0.388 1.349 0.00 0.00 O+0
ATOM 14 Mn 0 -0.037 1.374 -0.073 0.00 0.00 Mn+3
ATOM 15 N 0 -1.515 2.546 -0.267 0.00 0.00 N+0
ATOM 16 C 0 -0.898 3.821 -0.006 0.00 0.00 C+0
ATOM 17 H 0 -1.110 4.047 1.039 0.00 0.00 H+0
ATOM 18 C 0 0.645 3.896 -0.139 0.00 0.00 C+0
ATOM 19 H 0 0.866 4.224 -1.154 0.00 0.00 H+0
ATOM 20 N 0 1.363 2.659 0.121 0.00 0.00 N+0
ATOM 21 C 0 2.516 2.124 0.253 0.00 0.00 C+0
ATOM 22 C 0 2.606 0.693 -0.168 0.00 0.00 C+0
ATOM 23 C 0 3.768 0.042 0.299 0.00 0.00 C+0
ATOM 24 C 0 4.040 -1.260 -0.032 0.00 0.00 C+0
ATOM 25 C 0 5.286 -1.927 0.491 0.00 0.00 C+0
ATOM 26 C 0 6.066 -0.938 1.360 0.00 0.00 C+0
ATOM 27 C 0 4.898 -3.147 1.329 0.00 0.00 C+0
ATOM 28 C 0 6.159 -2.372 -0.684 0.00 0.00 C+0
ATOM 29 C 0 3.169 -1.964 -0.848 0.00 0.00 C+0
ATOM 30 C 0 2.020 -1.356 -1.300 0.00 0.00 C+0
ATOM 31 C 0 1.077 -2.126 -2.189 0.00 0.00 C+0
ATOM 32 C 0 1.620 -3.540 -2.405 0.00 0.00 C+0
ATOM 33 C 0 -0.300 -2.204 -1.527 0.00 0.00 C+0
ATOM 34 C 0 0.955 -1.415 -3.539 0.00 0.00 C+0
ATOM 35 C 0 1.711 -0.042 -0.950 0.00 0.00 C+0
ATOM 36 O 0 0.480 0.395 -1.461 0.00 0.00 O+0
ATOM 37 C 0 1.058 5.040 0.808 0.00 0.00 C+0
ATOM 38 C 0 0.492 6.328 0.192 0.00 0.00 C+0
ATOM 39 C 0 -1.021 6.266 0.017 0.00 0.00 C+0
ATOM 40 C 0 -1.434 5.015 -0.798 0.00 0.00 C+0
ATOM 41 C 0 -2.677 2.003 -0.219 0.00 0.00 C+0
ATOM 42 C 0 -4.698 -3.449 -1.252 0.00 0.00 C+0
ATOM 43 C 0 -6.010 -1.323 -1.306 0.00 0.00 C+0
ATOM 44 H 0 -6.313 -1.865 1.348 0.00 0.00 H+0
ATOM 45 H 0 -6.858 -3.271 0.402 0.00 0.00 H+0
ATOM 46 H 0 -5.379 -3.379 1.387 0.00 0.00 H+0
ATOM 47 H 0 -3.182 -3.143 1.186 0.00 0.00 H+0
ATOM 48 H 0 -1.494 -4.099 1.565 0.00 0.00 H+0
ATOM 49 H 0 -0.672 -4.049 3.143 0.00 0.00 H+0
ATOM 50 H 0 -2.361 -3.507 3.003 0.00 0.00 H+0
ATOM 51 H 0 0.709 -1.185 1.146 0.00 0.00 H+0
ATOM 52 H 0 1.200 -2.534 2.198 0.00 0.00 H+0
ATOM 53 H 0 0.382 -2.863 0.651 0.00 0.00 H+0
ATOM 54 H 0 -1.742 -1.311 4.019 0.00 0.00 H+0
ATOM 55 H 0 -0.052 -1.852 4.160 0.00 0.00 H+0
ATOM 56 H 0 -0.433 -0.337 3.306 0.00 0.00 H+0
ATOM 57 H 0 -4.491 0.306 -0.932 0.00 0.00 H+0
ATOM 58 H 0 3.365 2.667 0.640 0.00 0.00 H+0
ATOM 59 H 0 4.458 0.582 0.931 0.00 0.00 H+0
ATOM 60 H 0 5.445 -0.621 2.198 0.00 0.00 H+0
ATOM 61 H 0 6.968 -1.420 1.739 0.00 0.00 H+0
ATOM 62 H 0 6.343 -0.069 0.764 0.00 0.00 H+0
ATOM 63 H 0 4.343 -3.851 0.710 0.00 0.00 H+0
ATOM 64 H 0 5.800 -3.629 1.708 0.00 0.00 H+0
ATOM 65 H 0 4.277 -2.830 2.167 0.00 0.00 H+0
ATOM 66 H 0 6.435 -1.502 -1.281 0.00 0.00 H+0
ATOM 67 H 0 7.060 -2.854 -0.305 0.00 0.00 H+0
ATOM 68 H 0 5.603 -3.076 -1.303 0.00 0.00 H+0
ATOM 69 H 0 3.390 -2.983 -1.128 0.00 0.00 H+0
ATOM 70 H 0 1.708 -4.046 -1.444 0.00 0.00 H+0
ATOM 71 H 0 0.938 -4.096 -3.049 0.00 0.00 H+0
ATOM 72 H 0 2.601 -3.484 -2.877 0.00 0.00 H+0
ATOM 73 H 0 -0.558 -1.230 -1.111 0.00 0.00 H+0
ATOM 74 H 0 -1.044 -2.491 -2.269 0.00 0.00 H+0
ATOM 75 H 0 -0.277 -2.946 -0.729 0.00 0.00 H+0
ATOM 76 H 0 1.936 -1.359 -4.011 0.00 0.00 H+0
ATOM 77 H 0 0.273 -1.971 -4.182 0.00 0.00 H+0
ATOM 78 H 0 0.568 -0.407 -3.385 0.00 0.00 H+0
ATOM 79 H 0 0.632 4.879 1.799 0.00 0.00 H+0
ATOM 80 H 0 2.145 5.100 0.871 0.00 0.00 H+0
ATOM 81 H 0 0.739 7.169 0.840 0.00 0.00 H+0
ATOM 82 H 0 0.954 6.487 -0.782 0.00 0.00 H+0
ATOM 83 H 0 -1.492 6.240 1.000 0.00 0.00 H+0
ATOM 84 H 0 -1.355 7.159 -0.512 0.00 0.00 H+0
ATOM 85 H 0 -1.003 5.059 -1.798 0.00 0.00 H+0
ATOM 86 H 0 -2.521 4.948 -0.858 0.00 0.00 H+0
ATOM 87 H 0 -3.589 2.540 -0.431 0.00 0.00 H+0
ATOM 88 H 0 -5.570 -3.995 -1.612 0.00 0.00 H+0
ATOM 89 H 0 -4.107 -3.106 -2.101 0.00 0.00 H+0
ATOM 90 H 0 -4.091 -4.104 -0.628 0.00 0.00 H+0
ATOM 91 H 0 -6.337 -0.464 -0.720 0.00 0.00 H+0
ATOM 92 H 0 -5.419 -0.980 -2.155 0.00 0.00 H+0
ATOM 93 H 0 -6.881 -1.869 -1.666 0.00 0.00 H+0
CONECT 1 2 44 45 46 NONE 98
CONECT 2 1 3 42 43 NONE 99
CONECT 3 2 4 10 0 NONE 100
CONECT 4 3 5 47 0 NONE 101
CONECT 5 4 12 6 0 NONE 102
CONECT 6 5 7 8 9 NONE 103
CONECT 7 6 48 49 50 NONE 104
CONECT 8 6 51 52 53 NONE 105
CONECT 9 6 54 55 56 NONE 106
CONECT 10 3 11 57 0 NONE 107
CONECT 11 10 41 12 0 NONE 108
CONECT 12 11 5 13 0 NONE 109
CONECT 13 12 14 0 0 NONE 110
CONECT 14 13 20 36 15 NONE 111
CONECT 15 14 16 41 0 NONE 112
CONECT 16 15 17 40 18 NONE 113
CONECT 18 16 19 20 37 NONE 114
CONECT 20 18 14 21 0 NONE 115
CONECT 21 20 22 58 0 NONE 116
CONECT 22 21 23 35 0 NONE 117
CONECT 23 22 24 59 0 NONE 118
CONECT 24 23 25 29 0 NONE 119
CONECT 25 24 26 27 28 NONE 120
CONECT 26 25 60 61 62 NONE 121
CONECT 27 25 63 64 65 NONE 122
CONECT 28 25 66 67 68 NONE 123
CONECT 29 24 30 69 0 NONE 124
CONECT 30 29 35 31 0 NONE 125
CONECT 31 30 32 33 34 NONE 126
CONECT 32 31 70 71 72 NONE 127
CONECT 33 31 73 74 75 NONE 128
CONECT 34 31 76 77 78 NONE 129
CONECT 35 22 30 36 0 NONE 130
CONECT 36 35 14 0 0 NONE 131
CONECT 37 18 38 79 80 NONE 132
CONECT 38 37 39 81 82 NONE 133
CONECT 39 38 40 83 84 NONE 134
CONECT 40 39 16 85 86 NONE 135
CONECT 41 15 11 87 0 NONE 136
CONECT 42 2 88 89 90 NONE 137
CONECT 43 2 91 92 93 NONE 138
END NONE 139
</inlineContents>
</jmolApplet>
</jmol>

The compound was developed by Professor Jacobsen of Harvard University from around 1990s.

----

==='''Preparation of the catalyst'''===
[[Image: Jacobsen catalyst preparation.gif ]]
----

==='''Reference'''===
1. Cepanec, I. I. (2001). "An improved method for synthesis of Jacobsen's catalyst." Synthetic communications 31(19): 2913.

2. Flessner, T. T. (1999). "N,N'-bis(3,5-di-t-butylsalicylidene)-1,2-cyclohexanediaminomanganese(III) chloride. The Jacobsen catalyst." 341(5): 436.

3. Jacobsen, E. N. E. (1991). "Highly enantioselective epoxidation catalysts derived from 1,2-diaminocyclohexane." Journal of the American Chemical Society 113(18): 7063.

File:Jacobsen catalyst preparation.gif

2006-10-20T14:49:22Z

Qhn04:

It:Jacobsen

2006-10-20T14:15:55Z

Qhn04: adding reference

=='''Jacobsen Catalyst'''==
==='''Introduction'''===
Jacobsen catalyst is the most efficient and commercially available compound among the chiral manganese(III)-salen complexes with the IUPAC name: ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''. As the name suggests, the compound is widely used as a catalyst in the epoxidation of olefins for its enantioseletivity.

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Jacobsen Catalyst'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:Jacobsen_catalyst.gif]]
|-
| [[IUPAC nomenclature|Chemical name]]
| ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''
|-
| [[CAS nummber]]
| 138124-32-0
|-
| [[Chemical formula]]
| {{{formula|C<sub>36</sub>H<sub>52</sub>ClMnN<sub>2</sub>O<sub>2</sub>
|-
| [[Molecular mass]]
| {{{mol_mass|635.21 g/mol
|-
| [[Simplified molecular input line entry specification|SMILES]]
| {{{SMILES|[Me3C]C(C=C2C(C)(C)C)=CC1=C2O[Mn+3]45[N]([C@H]3[C@H]
([N]4=CC(C=C(C(C)(C)C)C=C6[Me3C])=C6O5)CCCC3)=C1
|-
| [[Colour]]
| {{{Colour| Brown
|-
|}

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.987 -2.724 0.763 0.00 0.00 C+0
ATOM 2 C 0 -5.157 -2.243 -0.430 0.00 0.00 C+0
ATOM 3 C 0 -3.953 -1.487 0.069 0.00 0.00 C+0
ATOM 4 C 0 -3.029 -2.117 0.886 0.00 0.00 C+0
ATOM 5 C 0 -1.915 -1.431 1.316 0.00 0.00 C+0
ATOM 6 C 0 -0.915 -2.125 2.205 0.00 0.00 C+0
ATOM 7 C 0 -1.395 -3.547 2.500 0.00 0.00 C+0
ATOM 8 C 0 0.442 -2.181 1.499 0.00 0.00 C+0
ATOM 9 C 0 -0.776 -1.350 3.517 0.00 0.00 C+0
ATOM 10 C 0 -3.768 -0.176 -0.292 0.00 0.00 C+0
ATOM 11 C 0 -2.649 0.553 0.160 0.00 0.00 C+0
ATOM 12 C 0 -1.697 -0.105 0.941 0.00 0.00 C+0
ATOM 13 O 0 -0.457 0.388 1.349 0.00 0.00 O+0
ATOM 14 Mn 0 -0.037 1.374 -0.073 0.00 0.00 Mn+3
ATOM 15 N 0 -1.515 2.546 -0.267 0.00 0.00 N+0
ATOM 16 C 0 -0.898 3.821 -0.006 0.00 0.00 C+0
ATOM 17 H 0 -1.110 4.047 1.039 0.00 0.00 H+0
ATOM 18 C 0 0.645 3.896 -0.139 0.00 0.00 C+0
ATOM 19 H 0 0.866 4.224 -1.154 0.00 0.00 H+0
ATOM 20 N 0 1.363 2.659 0.121 0.00 0.00 N+0
ATOM 21 C 0 2.516 2.124 0.253 0.00 0.00 C+0
ATOM 22 C 0 2.606 0.693 -0.168 0.00 0.00 C+0
ATOM 23 C 0 3.768 0.042 0.299 0.00 0.00 C+0
ATOM 24 C 0 4.040 -1.260 -0.032 0.00 0.00 C+0
ATOM 25 C 0 5.286 -1.927 0.491 0.00 0.00 C+0
ATOM 26 C 0 6.066 -0.938 1.360 0.00 0.00 C+0
ATOM 27 C 0 4.898 -3.147 1.329 0.00 0.00 C+0
ATOM 28 C 0 6.159 -2.372 -0.684 0.00 0.00 C+0
ATOM 29 C 0 3.169 -1.964 -0.848 0.00 0.00 C+0
ATOM 30 C 0 2.020 -1.356 -1.300 0.00 0.00 C+0
ATOM 31 C 0 1.077 -2.126 -2.189 0.00 0.00 C+0
ATOM 32 C 0 1.620 -3.540 -2.405 0.00 0.00 C+0
ATOM 33 C 0 -0.300 -2.204 -1.527 0.00 0.00 C+0
ATOM 34 C 0 0.955 -1.415 -3.539 0.00 0.00 C+0
ATOM 35 C 0 1.711 -0.042 -0.950 0.00 0.00 C+0
ATOM 36 O 0 0.480 0.395 -1.461 0.00 0.00 O+0
ATOM 37 C 0 1.058 5.040 0.808 0.00 0.00 C+0
ATOM 38 C 0 0.492 6.328 0.192 0.00 0.00 C+0
ATOM 39 C 0 -1.021 6.266 0.017 0.00 0.00 C+0
ATOM 40 C 0 -1.434 5.015 -0.798 0.00 0.00 C+0
ATOM 41 C 0 -2.677 2.003 -0.219 0.00 0.00 C+0
ATOM 42 C 0 -4.698 -3.449 -1.252 0.00 0.00 C+0
ATOM 43 C 0 -6.010 -1.323 -1.306 0.00 0.00 C+0
ATOM 44 H 0 -6.313 -1.865 1.348 0.00 0.00 H+0
ATOM 45 H 0 -6.858 -3.271 0.402 0.00 0.00 H+0
ATOM 46 H 0 -5.379 -3.379 1.387 0.00 0.00 H+0
ATOM 47 H 0 -3.182 -3.143 1.186 0.00 0.00 H+0
ATOM 48 H 0 -1.494 -4.099 1.565 0.00 0.00 H+0
ATOM 49 H 0 -0.672 -4.049 3.143 0.00 0.00 H+0
ATOM 50 H 0 -2.361 -3.507 3.003 0.00 0.00 H+0
ATOM 51 H 0 0.709 -1.185 1.146 0.00 0.00 H+0
ATOM 52 H 0 1.200 -2.534 2.198 0.00 0.00 H+0
ATOM 53 H 0 0.382 -2.863 0.651 0.00 0.00 H+0
ATOM 54 H 0 -1.742 -1.311 4.019 0.00 0.00 H+0
ATOM 55 H 0 -0.052 -1.852 4.160 0.00 0.00 H+0
ATOM 56 H 0 -0.433 -0.337 3.306 0.00 0.00 H+0
ATOM 57 H 0 -4.491 0.306 -0.932 0.00 0.00 H+0
ATOM 58 H 0 3.365 2.667 0.640 0.00 0.00 H+0
ATOM 59 H 0 4.458 0.582 0.931 0.00 0.00 H+0
ATOM 60 H 0 5.445 -0.621 2.198 0.00 0.00 H+0
ATOM 61 H 0 6.968 -1.420 1.739 0.00 0.00 H+0
ATOM 62 H 0 6.343 -0.069 0.764 0.00 0.00 H+0
ATOM 63 H 0 4.343 -3.851 0.710 0.00 0.00 H+0
ATOM 64 H 0 5.800 -3.629 1.708 0.00 0.00 H+0
ATOM 65 H 0 4.277 -2.830 2.167 0.00 0.00 H+0
ATOM 66 H 0 6.435 -1.502 -1.281 0.00 0.00 H+0
ATOM 67 H 0 7.060 -2.854 -0.305 0.00 0.00 H+0
ATOM 68 H 0 5.603 -3.076 -1.303 0.00 0.00 H+0
ATOM 69 H 0 3.390 -2.983 -1.128 0.00 0.00 H+0
ATOM 70 H 0 1.708 -4.046 -1.444 0.00 0.00 H+0
ATOM 71 H 0 0.938 -4.096 -3.049 0.00 0.00 H+0
ATOM 72 H 0 2.601 -3.484 -2.877 0.00 0.00 H+0
ATOM 73 H 0 -0.558 -1.230 -1.111 0.00 0.00 H+0
ATOM 74 H 0 -1.044 -2.491 -2.269 0.00 0.00 H+0
ATOM 75 H 0 -0.277 -2.946 -0.729 0.00 0.00 H+0
ATOM 76 H 0 1.936 -1.359 -4.011 0.00 0.00 H+0
ATOM 77 H 0 0.273 -1.971 -4.182 0.00 0.00 H+0
ATOM 78 H 0 0.568 -0.407 -3.385 0.00 0.00 H+0
ATOM 79 H 0 0.632 4.879 1.799 0.00 0.00 H+0
ATOM 80 H 0 2.145 5.100 0.871 0.00 0.00 H+0
ATOM 81 H 0 0.739 7.169 0.840 0.00 0.00 H+0
ATOM 82 H 0 0.954 6.487 -0.782 0.00 0.00 H+0
ATOM 83 H 0 -1.492 6.240 1.000 0.00 0.00 H+0
ATOM 84 H 0 -1.355 7.159 -0.512 0.00 0.00 H+0
ATOM 85 H 0 -1.003 5.059 -1.798 0.00 0.00 H+0
ATOM 86 H 0 -2.521 4.948 -0.858 0.00 0.00 H+0
ATOM 87 H 0 -3.589 2.540 -0.431 0.00 0.00 H+0
ATOM 88 H 0 -5.570 -3.995 -1.612 0.00 0.00 H+0
ATOM 89 H 0 -4.107 -3.106 -2.101 0.00 0.00 H+0
ATOM 90 H 0 -4.091 -4.104 -0.628 0.00 0.00 H+0
ATOM 91 H 0 -6.337 -0.464 -0.720 0.00 0.00 H+0
ATOM 92 H 0 -5.419 -0.980 -2.155 0.00 0.00 H+0
ATOM 93 H 0 -6.881 -1.869 -1.666 0.00 0.00 H+0
CONECT 1 2 44 45 46 NONE 98
CONECT 2 1 3 42 43 NONE 99
CONECT 3 2 4 10 0 NONE 100
CONECT 4 3 5 47 0 NONE 101
CONECT 5 4 12 6 0 NONE 102
CONECT 6 5 7 8 9 NONE 103
CONECT 7 6 48 49 50 NONE 104
CONECT 8 6 51 52 53 NONE 105
CONECT 9 6 54 55 56 NONE 106
CONECT 10 3 11 57 0 NONE 107
CONECT 11 10 41 12 0 NONE 108
CONECT 12 11 5 13 0 NONE 109
CONECT 13 12 14 0 0 NONE 110
CONECT 14 13 20 36 15 NONE 111
CONECT 15 14 16 41 0 NONE 112
CONECT 16 15 17 40 18 NONE 113
CONECT 18 16 19 20 37 NONE 114
CONECT 20 18 14 21 0 NONE 115
CONECT 21 20 22 58 0 NONE 116
CONECT 22 21 23 35 0 NONE 117
CONECT 23 22 24 59 0 NONE 118
CONECT 24 23 25 29 0 NONE 119
CONECT 25 24 26 27 28 NONE 120
CONECT 26 25 60 61 62 NONE 121
CONECT 27 25 63 64 65 NONE 122
CONECT 28 25 66 67 68 NONE 123
CONECT 29 24 30 69 0 NONE 124
CONECT 30 29 35 31 0 NONE 125
CONECT 31 30 32 33 34 NONE 126
CONECT 32 31 70 71 72 NONE 127
CONECT 33 31 73 74 75 NONE 128
CONECT 34 31 76 77 78 NONE 129
CONECT 35 22 30 36 0 NONE 130
CONECT 36 35 14 0 0 NONE 131
CONECT 37 18 38 79 80 NONE 132
CONECT 38 37 39 81 82 NONE 133
CONECT 39 38 40 83 84 NONE 134
CONECT 40 39 16 85 86 NONE 135
CONECT 41 15 11 87 0 NONE 136
CONECT 42 2 88 89 90 NONE 137
CONECT 43 2 91 92 93 NONE 138
END NONE 139
</inlineContents>
</jmolApplet>
</jmol>

The compound was developed by Professor Jacobsen of Harvard University from around 1990s.

----

==='''Preparation of the catalyst'''===
----

==='''Reference'''===
1. Cepanec, I. I. (2001). "An improved method for synthesis of Jacobsen's catalyst." Synthetic communications 31(19): 2913.

2. Flessner, T. T. (1999). "N,N'-bis(3,5-di-t-butylsalicylidene)-1,2-cyclohexanediaminomanganese(III) chloride. The Jacobsen catalyst." 341(5): 436.

3. Jacobsen, E. N. E. (1991). "Highly enantioselective epoxidation catalysts derived from 1,2-diaminocyclohexane." Journal of the American Chemical Society 113(18): 7063.

It:Jacobsen

2006-10-20T13:56:09Z

Qhn04: /* '''Introduction''' */

It:Jacobsen

2006-10-20T13:53:07Z

Qhn04:

=='''Jacobsen Catalyst'''==
==='''Introduction'''===
Jacobsen catalyst is the most efficient and commercially available compound among the chiral manganese(III)-salen complexes with the IUPAC name: ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''. As the name suggests, the compound is widely used as a catalyst in the epoxidation of olefins for its enantioseletivity.

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''Jacobsen Catalyst'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:Jacobsen_catalyst.gif]]
|-
| [[IUPAC nomenclature|Chemical name]]
| ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''
|-
| [[Chemical formula]]
| {{{formula|C<sub>36</sub>H<sub>52</sub>ClMnN<sub>2</sub>O<sub>2</sub>
|-
| [[Molecular mass]]
| {{{mol_mass|635.21 g/mol
|-
| [[Simplified molecular input line entry specification|SMILES]]
| {{{SMILES|[Me3C]C(C=C2C(C)(C)C)=CC1=C2O[Mn+3]45[N]([C@H]3[C@H]
([N]4=CC(C=C(C(C)(C)C)C=C6[Me3C])=C6O5)CCCC3)=C1
|-
| [[Colour]]
| {{{Colour| Brown
|-
|}

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.987 -2.724 0.763 0.00 0.00 C+0
ATOM 2 C 0 -5.157 -2.243 -0.430 0.00 0.00 C+0
ATOM 3 C 0 -3.953 -1.487 0.069 0.00 0.00 C+0
ATOM 4 C 0 -3.029 -2.117 0.886 0.00 0.00 C+0
ATOM 5 C 0 -1.915 -1.431 1.316 0.00 0.00 C+0
ATOM 6 C 0 -0.915 -2.125 2.205 0.00 0.00 C+0
ATOM 7 C 0 -1.395 -3.547 2.500 0.00 0.00 C+0
ATOM 8 C 0 0.442 -2.181 1.499 0.00 0.00 C+0
ATOM 9 C 0 -0.776 -1.350 3.517 0.00 0.00 C+0
ATOM 10 C 0 -3.768 -0.176 -0.292 0.00 0.00 C+0
ATOM 11 C 0 -2.649 0.553 0.160 0.00 0.00 C+0
ATOM 12 C 0 -1.697 -0.105 0.941 0.00 0.00 C+0
ATOM 13 O 0 -0.457 0.388 1.349 0.00 0.00 O+0
ATOM 14 Mn 0 -0.037 1.374 -0.073 0.00 0.00 Mn+3
ATOM 15 N 0 -1.515 2.546 -0.267 0.00 0.00 N+0
ATOM 16 C 0 -0.898 3.821 -0.006 0.00 0.00 C+0
ATOM 17 H 0 -1.110 4.047 1.039 0.00 0.00 H+0
ATOM 18 C 0 0.645 3.896 -0.139 0.00 0.00 C+0
ATOM 19 H 0 0.866 4.224 -1.154 0.00 0.00 H+0
ATOM 20 N 0 1.363 2.659 0.121 0.00 0.00 N+0
ATOM 21 C 0 2.516 2.124 0.253 0.00 0.00 C+0
ATOM 22 C 0 2.606 0.693 -0.168 0.00 0.00 C+0
ATOM 23 C 0 3.768 0.042 0.299 0.00 0.00 C+0
ATOM 24 C 0 4.040 -1.260 -0.032 0.00 0.00 C+0
ATOM 25 C 0 5.286 -1.927 0.491 0.00 0.00 C+0
ATOM 26 C 0 6.066 -0.938 1.360 0.00 0.00 C+0
ATOM 27 C 0 4.898 -3.147 1.329 0.00 0.00 C+0
ATOM 28 C 0 6.159 -2.372 -0.684 0.00 0.00 C+0
ATOM 29 C 0 3.169 -1.964 -0.848 0.00 0.00 C+0
ATOM 30 C 0 2.020 -1.356 -1.300 0.00 0.00 C+0
ATOM 31 C 0 1.077 -2.126 -2.189 0.00 0.00 C+0
ATOM 32 C 0 1.620 -3.540 -2.405 0.00 0.00 C+0
ATOM 33 C 0 -0.300 -2.204 -1.527 0.00 0.00 C+0
ATOM 34 C 0 0.955 -1.415 -3.539 0.00 0.00 C+0
ATOM 35 C 0 1.711 -0.042 -0.950 0.00 0.00 C+0
ATOM 36 O 0 0.480 0.395 -1.461 0.00 0.00 O+0
ATOM 37 C 0 1.058 5.040 0.808 0.00 0.00 C+0
ATOM 38 C 0 0.492 6.328 0.192 0.00 0.00 C+0
ATOM 39 C 0 -1.021 6.266 0.017 0.00 0.00 C+0
ATOM 40 C 0 -1.434 5.015 -0.798 0.00 0.00 C+0
ATOM 41 C 0 -2.677 2.003 -0.219 0.00 0.00 C+0
ATOM 42 C 0 -4.698 -3.449 -1.252 0.00 0.00 C+0
ATOM 43 C 0 -6.010 -1.323 -1.306 0.00 0.00 C+0
ATOM 44 H 0 -6.313 -1.865 1.348 0.00 0.00 H+0
ATOM 45 H 0 -6.858 -3.271 0.402 0.00 0.00 H+0
ATOM 46 H 0 -5.379 -3.379 1.387 0.00 0.00 H+0
ATOM 47 H 0 -3.182 -3.143 1.186 0.00 0.00 H+0
ATOM 48 H 0 -1.494 -4.099 1.565 0.00 0.00 H+0
ATOM 49 H 0 -0.672 -4.049 3.143 0.00 0.00 H+0
ATOM 50 H 0 -2.361 -3.507 3.003 0.00 0.00 H+0
ATOM 51 H 0 0.709 -1.185 1.146 0.00 0.00 H+0
ATOM 52 H 0 1.200 -2.534 2.198 0.00 0.00 H+0
ATOM 53 H 0 0.382 -2.863 0.651 0.00 0.00 H+0
ATOM 54 H 0 -1.742 -1.311 4.019 0.00 0.00 H+0
ATOM 55 H 0 -0.052 -1.852 4.160 0.00 0.00 H+0
ATOM 56 H 0 -0.433 -0.337 3.306 0.00 0.00 H+0
ATOM 57 H 0 -4.491 0.306 -0.932 0.00 0.00 H+0
ATOM 58 H 0 3.365 2.667 0.640 0.00 0.00 H+0
ATOM 59 H 0 4.458 0.582 0.931 0.00 0.00 H+0
ATOM 60 H 0 5.445 -0.621 2.198 0.00 0.00 H+0
ATOM 61 H 0 6.968 -1.420 1.739 0.00 0.00 H+0
ATOM 62 H 0 6.343 -0.069 0.764 0.00 0.00 H+0
ATOM 63 H 0 4.343 -3.851 0.710 0.00 0.00 H+0
ATOM 64 H 0 5.800 -3.629 1.708 0.00 0.00 H+0
ATOM 65 H 0 4.277 -2.830 2.167 0.00 0.00 H+0
ATOM 66 H 0 6.435 -1.502 -1.281 0.00 0.00 H+0
ATOM 67 H 0 7.060 -2.854 -0.305 0.00 0.00 H+0
ATOM 68 H 0 5.603 -3.076 -1.303 0.00 0.00 H+0
ATOM 69 H 0 3.390 -2.983 -1.128 0.00 0.00 H+0
ATOM 70 H 0 1.708 -4.046 -1.444 0.00 0.00 H+0
ATOM 71 H 0 0.938 -4.096 -3.049 0.00 0.00 H+0
ATOM 72 H 0 2.601 -3.484 -2.877 0.00 0.00 H+0
ATOM 73 H 0 -0.558 -1.230 -1.111 0.00 0.00 H+0
ATOM 74 H 0 -1.044 -2.491 -2.269 0.00 0.00 H+0
ATOM 75 H 0 -0.277 -2.946 -0.729 0.00 0.00 H+0
ATOM 76 H 0 1.936 -1.359 -4.011 0.00 0.00 H+0
ATOM 77 H 0 0.273 -1.971 -4.182 0.00 0.00 H+0
ATOM 78 H 0 0.568 -0.407 -3.385 0.00 0.00 H+0
ATOM 79 H 0 0.632 4.879 1.799 0.00 0.00 H+0
ATOM 80 H 0 2.145 5.100 0.871 0.00 0.00 H+0
ATOM 81 H 0 0.739 7.169 0.840 0.00 0.00 H+0
ATOM 82 H 0 0.954 6.487 -0.782 0.00 0.00 H+0
ATOM 83 H 0 -1.492 6.240 1.000 0.00 0.00 H+0
ATOM 84 H 0 -1.355 7.159 -0.512 0.00 0.00 H+0
ATOM 85 H 0 -1.003 5.059 -1.798 0.00 0.00 H+0
ATOM 86 H 0 -2.521 4.948 -0.858 0.00 0.00 H+0
ATOM 87 H 0 -3.589 2.540 -0.431 0.00 0.00 H+0
ATOM 88 H 0 -5.570 -3.995 -1.612 0.00 0.00 H+0
ATOM 89 H 0 -4.107 -3.106 -2.101 0.00 0.00 H+0
ATOM 90 H 0 -4.091 -4.104 -0.628 0.00 0.00 H+0
ATOM 91 H 0 -6.337 -0.464 -0.720 0.00 0.00 H+0
ATOM 92 H 0 -5.419 -0.980 -2.155 0.00 0.00 H+0
ATOM 93 H 0 -6.881 -1.869 -1.666 0.00 0.00 H+0
CONECT 1 2 44 45 46 NONE 98
CONECT 2 1 3 42 43 NONE 99
CONECT 3 2 4 10 0 NONE 100
CONECT 4 3 5 47 0 NONE 101
CONECT 5 4 12 6 0 NONE 102
CONECT 6 5 7 8 9 NONE 103
CONECT 7 6 48 49 50 NONE 104
CONECT 8 6 51 52 53 NONE 105
CONECT 9 6 54 55 56 NONE 106
CONECT 10 3 11 57 0 NONE 107
CONECT 11 10 41 12 0 NONE 108
CONECT 12 11 5 13 0 NONE 109
CONECT 13 12 14 0 0 NONE 110
CONECT 14 13 20 36 15 NONE 111
CONECT 15 14 16 41 0 NONE 112
CONECT 16 15 17 40 18 NONE 113
CONECT 18 16 19 20 37 NONE 114
CONECT 20 18 14 21 0 NONE 115
CONECT 21 20 22 58 0 NONE 116
CONECT 22 21 23 35 0 NONE 117
CONECT 23 22 24 59 0 NONE 118
CONECT 24 23 25 29 0 NONE 119
CONECT 25 24 26 27 28 NONE 120
CONECT 26 25 60 61 62 NONE 121
CONECT 27 25 63 64 65 NONE 122
CONECT 28 25 66 67 68 NONE 123
CONECT 29 24 30 69 0 NONE 124
CONECT 30 29 35 31 0 NONE 125
CONECT 31 30 32 33 34 NONE 126
CONECT 32 31 70 71 72 NONE 127
CONECT 33 31 73 74 75 NONE 128
CONECT 34 31 76 77 78 NONE 129
CONECT 35 22 30 36 0 NONE 130
CONECT 36 35 14 0 0 NONE 131
CONECT 37 18 38 79 80 NONE 132
CONECT 38 37 39 81 82 NONE 133
CONECT 39 38 40 83 84 NONE 134
CONECT 40 39 16 85 86 NONE 135
CONECT 41 15 11 87 0 NONE 136
CONECT 42 2 88 89 90 NONE 137
CONECT 43 2 91 92 93 NONE 138
END NONE 139
</inlineContents>
</jmolApplet>
</jmol>

The compound was developed by Professor Jacobsen of Harvard University from around 1990s.

It:Jacobsen

2006-10-20T13:48:39Z

Qhn04: Adding info into box template

=='''Jacobsen Catalyst'''==
==='''Introduction'''===
Jacobsen catalyst is the most efficient and commercially available compound among the chiral manganese(III)-salen complexes with the IUPAC name: ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''. As the name suggests, the compound is widely used as a catalyst in the epoxidation of olefins for its enantioseletivity.

{| class="toccolours" border="1" style="float: right; clear: right; margin: 0 0 1em 1em; border-collapse: collapse;"
! {{chembox header}}| '''{{{name|Jacobsen Catalyst}}}'''
|-
| align="center" colspan="2" bgcolor="#ffffff" | [[Image:Jacobsen_catalyst.gif]]
|-
| [[IUPAC nomenclature|Chemical name]]
| ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''
|-
| [[Chemical formula]]
| {{{formula|C<sub>36</sub>H<sub>52</sub>ClMnN<sub>2</sub>O<sub>2</sub>
|-
| [[Molecular mass]]
| {{{mol_mass|635.21 g/mol
|-
| [[Simplified molecular input line entry specification|SMILES]]
| {{{SMILES|[Me3C]C(C=C2C(C)(C)C)=CC1=C2O[Mn+3]45[N]([C@H]3[C@H]([N]4=CC(C=C(C(C)(C)C)C=C6[Me3C])=C6O5)CCCC3)=C1
|-
| [[Colour]]
| {{{Colour| Brown
|-
|}

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.987 -2.724 0.763 0.00 0.00 C+0
ATOM 2 C 0 -5.157 -2.243 -0.430 0.00 0.00 C+0
ATOM 3 C 0 -3.953 -1.487 0.069 0.00 0.00 C+0
ATOM 4 C 0 -3.029 -2.117 0.886 0.00 0.00 C+0
ATOM 5 C 0 -1.915 -1.431 1.316 0.00 0.00 C+0
ATOM 6 C 0 -0.915 -2.125 2.205 0.00 0.00 C+0
ATOM 7 C 0 -1.395 -3.547 2.500 0.00 0.00 C+0
ATOM 8 C 0 0.442 -2.181 1.499 0.00 0.00 C+0
ATOM 9 C 0 -0.776 -1.350 3.517 0.00 0.00 C+0
ATOM 10 C 0 -3.768 -0.176 -0.292 0.00 0.00 C+0
ATOM 11 C 0 -2.649 0.553 0.160 0.00 0.00 C+0
ATOM 12 C 0 -1.697 -0.105 0.941 0.00 0.00 C+0
ATOM 13 O 0 -0.457 0.388 1.349 0.00 0.00 O+0
ATOM 14 Mn 0 -0.037 1.374 -0.073 0.00 0.00 Mn+3
ATOM 15 N 0 -1.515 2.546 -0.267 0.00 0.00 N+0
ATOM 16 C 0 -0.898 3.821 -0.006 0.00 0.00 C+0
ATOM 17 H 0 -1.110 4.047 1.039 0.00 0.00 H+0
ATOM 18 C 0 0.645 3.896 -0.139 0.00 0.00 C+0
ATOM 19 H 0 0.866 4.224 -1.154 0.00 0.00 H+0
ATOM 20 N 0 1.363 2.659 0.121 0.00 0.00 N+0
ATOM 21 C 0 2.516 2.124 0.253 0.00 0.00 C+0
ATOM 22 C 0 2.606 0.693 -0.168 0.00 0.00 C+0
ATOM 23 C 0 3.768 0.042 0.299 0.00 0.00 C+0
ATOM 24 C 0 4.040 -1.260 -0.032 0.00 0.00 C+0
ATOM 25 C 0 5.286 -1.927 0.491 0.00 0.00 C+0
ATOM 26 C 0 6.066 -0.938 1.360 0.00 0.00 C+0
ATOM 27 C 0 4.898 -3.147 1.329 0.00 0.00 C+0
ATOM 28 C 0 6.159 -2.372 -0.684 0.00 0.00 C+0
ATOM 29 C 0 3.169 -1.964 -0.848 0.00 0.00 C+0
ATOM 30 C 0 2.020 -1.356 -1.300 0.00 0.00 C+0
ATOM 31 C 0 1.077 -2.126 -2.189 0.00 0.00 C+0
ATOM 32 C 0 1.620 -3.540 -2.405 0.00 0.00 C+0
ATOM 33 C 0 -0.300 -2.204 -1.527 0.00 0.00 C+0
ATOM 34 C 0 0.955 -1.415 -3.539 0.00 0.00 C+0
ATOM 35 C 0 1.711 -0.042 -0.950 0.00 0.00 C+0
ATOM 36 O 0 0.480 0.395 -1.461 0.00 0.00 O+0
ATOM 37 C 0 1.058 5.040 0.808 0.00 0.00 C+0
ATOM 38 C 0 0.492 6.328 0.192 0.00 0.00 C+0
ATOM 39 C 0 -1.021 6.266 0.017 0.00 0.00 C+0
ATOM 40 C 0 -1.434 5.015 -0.798 0.00 0.00 C+0
ATOM 41 C 0 -2.677 2.003 -0.219 0.00 0.00 C+0
ATOM 42 C 0 -4.698 -3.449 -1.252 0.00 0.00 C+0
ATOM 43 C 0 -6.010 -1.323 -1.306 0.00 0.00 C+0
ATOM 44 H 0 -6.313 -1.865 1.348 0.00 0.00 H+0
ATOM 45 H 0 -6.858 -3.271 0.402 0.00 0.00 H+0
ATOM 46 H 0 -5.379 -3.379 1.387 0.00 0.00 H+0
ATOM 47 H 0 -3.182 -3.143 1.186 0.00 0.00 H+0
ATOM 48 H 0 -1.494 -4.099 1.565 0.00 0.00 H+0
ATOM 49 H 0 -0.672 -4.049 3.143 0.00 0.00 H+0
ATOM 50 H 0 -2.361 -3.507 3.003 0.00 0.00 H+0
ATOM 51 H 0 0.709 -1.185 1.146 0.00 0.00 H+0
ATOM 52 H 0 1.200 -2.534 2.198 0.00 0.00 H+0
ATOM 53 H 0 0.382 -2.863 0.651 0.00 0.00 H+0
ATOM 54 H 0 -1.742 -1.311 4.019 0.00 0.00 H+0
ATOM 55 H 0 -0.052 -1.852 4.160 0.00 0.00 H+0
ATOM 56 H 0 -0.433 -0.337 3.306 0.00 0.00 H+0
ATOM 57 H 0 -4.491 0.306 -0.932 0.00 0.00 H+0
ATOM 58 H 0 3.365 2.667 0.640 0.00 0.00 H+0
ATOM 59 H 0 4.458 0.582 0.931 0.00 0.00 H+0
ATOM 60 H 0 5.445 -0.621 2.198 0.00 0.00 H+0
ATOM 61 H 0 6.968 -1.420 1.739 0.00 0.00 H+0
ATOM 62 H 0 6.343 -0.069 0.764 0.00 0.00 H+0
ATOM 63 H 0 4.343 -3.851 0.710 0.00 0.00 H+0
ATOM 64 H 0 5.800 -3.629 1.708 0.00 0.00 H+0
ATOM 65 H 0 4.277 -2.830 2.167 0.00 0.00 H+0
ATOM 66 H 0 6.435 -1.502 -1.281 0.00 0.00 H+0
ATOM 67 H 0 7.060 -2.854 -0.305 0.00 0.00 H+0
ATOM 68 H 0 5.603 -3.076 -1.303 0.00 0.00 H+0
ATOM 69 H 0 3.390 -2.983 -1.128 0.00 0.00 H+0
ATOM 70 H 0 1.708 -4.046 -1.444 0.00 0.00 H+0
ATOM 71 H 0 0.938 -4.096 -3.049 0.00 0.00 H+0
ATOM 72 H 0 2.601 -3.484 -2.877 0.00 0.00 H+0
ATOM 73 H 0 -0.558 -1.230 -1.111 0.00 0.00 H+0
ATOM 74 H 0 -1.044 -2.491 -2.269 0.00 0.00 H+0
ATOM 75 H 0 -0.277 -2.946 -0.729 0.00 0.00 H+0
ATOM 76 H 0 1.936 -1.359 -4.011 0.00 0.00 H+0
ATOM 77 H 0 0.273 -1.971 -4.182 0.00 0.00 H+0
ATOM 78 H 0 0.568 -0.407 -3.385 0.00 0.00 H+0
ATOM 79 H 0 0.632 4.879 1.799 0.00 0.00 H+0
ATOM 80 H 0 2.145 5.100 0.871 0.00 0.00 H+0
ATOM 81 H 0 0.739 7.169 0.840 0.00 0.00 H+0
ATOM 82 H 0 0.954 6.487 -0.782 0.00 0.00 H+0
ATOM 83 H 0 -1.492 6.240 1.000 0.00 0.00 H+0
ATOM 84 H 0 -1.355 7.159 -0.512 0.00 0.00 H+0
ATOM 85 H 0 -1.003 5.059 -1.798 0.00 0.00 H+0
ATOM 86 H 0 -2.521 4.948 -0.858 0.00 0.00 H+0
ATOM 87 H 0 -3.589 2.540 -0.431 0.00 0.00 H+0
ATOM 88 H 0 -5.570 -3.995 -1.612 0.00 0.00 H+0
ATOM 89 H 0 -4.107 -3.106 -2.101 0.00 0.00 H+0
ATOM 90 H 0 -4.091 -4.104 -0.628 0.00 0.00 H+0
ATOM 91 H 0 -6.337 -0.464 -0.720 0.00 0.00 H+0
ATOM 92 H 0 -5.419 -0.980 -2.155 0.00 0.00 H+0
ATOM 93 H 0 -6.881 -1.869 -1.666 0.00 0.00 H+0
CONECT 1 2 44 45 46 NONE 98
CONECT 2 1 3 42 43 NONE 99
CONECT 3 2 4 10 0 NONE 100
CONECT 4 3 5 47 0 NONE 101
CONECT 5 4 12 6 0 NONE 102
CONECT 6 5 7 8 9 NONE 103
CONECT 7 6 48 49 50 NONE 104
CONECT 8 6 51 52 53 NONE 105
CONECT 9 6 54 55 56 NONE 106
CONECT 10 3 11 57 0 NONE 107
CONECT 11 10 41 12 0 NONE 108
CONECT 12 11 5 13 0 NONE 109
CONECT 13 12 14 0 0 NONE 110
CONECT 14 13 20 36 15 NONE 111
CONECT 15 14 16 41 0 NONE 112
CONECT 16 15 17 40 18 NONE 113
CONECT 18 16 19 20 37 NONE 114
CONECT 20 18 14 21 0 NONE 115
CONECT 21 20 22 58 0 NONE 116
CONECT 22 21 23 35 0 NONE 117
CONECT 23 22 24 59 0 NONE 118
CONECT 24 23 25 29 0 NONE 119
CONECT 25 24 26 27 28 NONE 120
CONECT 26 25 60 61 62 NONE 121
CONECT 27 25 63 64 65 NONE 122
CONECT 28 25 66 67 68 NONE 123
CONECT 29 24 30 69 0 NONE 124
CONECT 30 29 35 31 0 NONE 125
CONECT 31 30 32 33 34 NONE 126
CONECT 32 31 70 71 72 NONE 127
CONECT 33 31 73 74 75 NONE 128
CONECT 34 31 76 77 78 NONE 129
CONECT 35 22 30 36 0 NONE 130
CONECT 36 35 14 0 0 NONE 131
CONECT 37 18 38 79 80 NONE 132
CONECT 38 37 39 81 82 NONE 133
CONECT 39 38 40 83 84 NONE 134
CONECT 40 39 16 85 86 NONE 135
CONECT 41 15 11 87 0 NONE 136
CONECT 42 2 88 89 90 NONE 137
CONECT 43 2 91 92 93 NONE 138
END NONE 139
</inlineContents>
</jmolApplet>
</jmol>

The compound was developed by Professor Jacobsen of Harvard University from around 1990s.

Talk:It:Anandamide

2006-10-20T10:09:35Z

Qhn04: typo mistake

Hi there, do you wanna correct the typo of Structure?

It:Jacobsen

2006-10-19T16:11:31Z

Qhn04: Adding Introduction + heading

=='''Jacobsen Catalyst'''==
==='''Introduction'''===
Jacobsen catalyst is the most efficient and commercially available compound among the chiral manganese(III)-salen complexes with the IUPAC name: ''N,N'-Bis(3,5-di-tert-butylsalicylidene)-1,2-diaminocyclohexylmanganese(III) chloride''. As the name suggests, the compound is widely used as a catalyst in the epoxidation of olefins for its enantioseletivity.

[[Image:Jacobsen_catalyst.gif]] Jacobsen catalyst

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.987 -2.724 0.763 0.00 0.00 C+0
ATOM 2 C 0 -5.157 -2.243 -0.430 0.00 0.00 C+0
ATOM 3 C 0 -3.953 -1.487 0.069 0.00 0.00 C+0
ATOM 4 C 0 -3.029 -2.117 0.886 0.00 0.00 C+0
ATOM 5 C 0 -1.915 -1.431 1.316 0.00 0.00 C+0
ATOM 6 C 0 -0.915 -2.125 2.205 0.00 0.00 C+0
ATOM 7 C 0 -1.395 -3.547 2.500 0.00 0.00 C+0
ATOM 8 C 0 0.442 -2.181 1.499 0.00 0.00 C+0
ATOM 9 C 0 -0.776 -1.350 3.517 0.00 0.00 C+0
ATOM 10 C 0 -3.768 -0.176 -0.292 0.00 0.00 C+0
ATOM 11 C 0 -2.649 0.553 0.160 0.00 0.00 C+0
ATOM 12 C 0 -1.697 -0.105 0.941 0.00 0.00 C+0
ATOM 13 O 0 -0.457 0.388 1.349 0.00 0.00 O+0
ATOM 14 Mn 0 -0.037 1.374 -0.073 0.00 0.00 Mn+3
ATOM 15 N 0 -1.515 2.546 -0.267 0.00 0.00 N+0
ATOM 16 C 0 -0.898 3.821 -0.006 0.00 0.00 C+0
ATOM 17 H 0 -1.110 4.047 1.039 0.00 0.00 H+0
ATOM 18 C 0 0.645 3.896 -0.139 0.00 0.00 C+0
ATOM 19 H 0 0.866 4.224 -1.154 0.00 0.00 H+0
ATOM 20 N 0 1.363 2.659 0.121 0.00 0.00 N+0
ATOM 21 C 0 2.516 2.124 0.253 0.00 0.00 C+0
ATOM 22 C 0 2.606 0.693 -0.168 0.00 0.00 C+0
ATOM 23 C 0 3.768 0.042 0.299 0.00 0.00 C+0
ATOM 24 C 0 4.040 -1.260 -0.032 0.00 0.00 C+0
ATOM 25 C 0 5.286 -1.927 0.491 0.00 0.00 C+0
ATOM 26 C 0 6.066 -0.938 1.360 0.00 0.00 C+0
ATOM 27 C 0 4.898 -3.147 1.329 0.00 0.00 C+0
ATOM 28 C 0 6.159 -2.372 -0.684 0.00 0.00 C+0
ATOM 29 C 0 3.169 -1.964 -0.848 0.00 0.00 C+0
ATOM 30 C 0 2.020 -1.356 -1.300 0.00 0.00 C+0
ATOM 31 C 0 1.077 -2.126 -2.189 0.00 0.00 C+0
ATOM 32 C 0 1.620 -3.540 -2.405 0.00 0.00 C+0
ATOM 33 C 0 -0.300 -2.204 -1.527 0.00 0.00 C+0
ATOM 34 C 0 0.955 -1.415 -3.539 0.00 0.00 C+0
ATOM 35 C 0 1.711 -0.042 -0.950 0.00 0.00 C+0
ATOM 36 O 0 0.480 0.395 -1.461 0.00 0.00 O+0
ATOM 37 C 0 1.058 5.040 0.808 0.00 0.00 C+0
ATOM 38 C 0 0.492 6.328 0.192 0.00 0.00 C+0
ATOM 39 C 0 -1.021 6.266 0.017 0.00 0.00 C+0
ATOM 40 C 0 -1.434 5.015 -0.798 0.00 0.00 C+0
ATOM 41 C 0 -2.677 2.003 -0.219 0.00 0.00 C+0
ATOM 42 C 0 -4.698 -3.449 -1.252 0.00 0.00 C+0
ATOM 43 C 0 -6.010 -1.323 -1.306 0.00 0.00 C+0
ATOM 44 H 0 -6.313 -1.865 1.348 0.00 0.00 H+0
ATOM 45 H 0 -6.858 -3.271 0.402 0.00 0.00 H+0
ATOM 46 H 0 -5.379 -3.379 1.387 0.00 0.00 H+0
ATOM 47 H 0 -3.182 -3.143 1.186 0.00 0.00 H+0
ATOM 48 H 0 -1.494 -4.099 1.565 0.00 0.00 H+0
ATOM 49 H 0 -0.672 -4.049 3.143 0.00 0.00 H+0
ATOM 50 H 0 -2.361 -3.507 3.003 0.00 0.00 H+0
ATOM 51 H 0 0.709 -1.185 1.146 0.00 0.00 H+0
ATOM 52 H 0 1.200 -2.534 2.198 0.00 0.00 H+0
ATOM 53 H 0 0.382 -2.863 0.651 0.00 0.00 H+0
ATOM 54 H 0 -1.742 -1.311 4.019 0.00 0.00 H+0
ATOM 55 H 0 -0.052 -1.852 4.160 0.00 0.00 H+0
ATOM 56 H 0 -0.433 -0.337 3.306 0.00 0.00 H+0
ATOM 57 H 0 -4.491 0.306 -0.932 0.00 0.00 H+0
ATOM 58 H 0 3.365 2.667 0.640 0.00 0.00 H+0
ATOM 59 H 0 4.458 0.582 0.931 0.00 0.00 H+0
ATOM 60 H 0 5.445 -0.621 2.198 0.00 0.00 H+0
ATOM 61 H 0 6.968 -1.420 1.739 0.00 0.00 H+0
ATOM 62 H 0 6.343 -0.069 0.764 0.00 0.00 H+0
ATOM 63 H 0 4.343 -3.851 0.710 0.00 0.00 H+0
ATOM 64 H 0 5.800 -3.629 1.708 0.00 0.00 H+0
ATOM 65 H 0 4.277 -2.830 2.167 0.00 0.00 H+0
ATOM 66 H 0 6.435 -1.502 -1.281 0.00 0.00 H+0
ATOM 67 H 0 7.060 -2.854 -0.305 0.00 0.00 H+0
ATOM 68 H 0 5.603 -3.076 -1.303 0.00 0.00 H+0
ATOM 69 H 0 3.390 -2.983 -1.128 0.00 0.00 H+0
ATOM 70 H 0 1.708 -4.046 -1.444 0.00 0.00 H+0
ATOM 71 H 0 0.938 -4.096 -3.049 0.00 0.00 H+0
ATOM 72 H 0 2.601 -3.484 -2.877 0.00 0.00 H+0
ATOM 73 H 0 -0.558 -1.230 -1.111 0.00 0.00 H+0
ATOM 74 H 0 -1.044 -2.491 -2.269 0.00 0.00 H+0
ATOM 75 H 0 -0.277 -2.946 -0.729 0.00 0.00 H+0
ATOM 76 H 0 1.936 -1.359 -4.011 0.00 0.00 H+0
ATOM 77 H 0 0.273 -1.971 -4.182 0.00 0.00 H+0
ATOM 78 H 0 0.568 -0.407 -3.385 0.00 0.00 H+0
ATOM 79 H 0 0.632 4.879 1.799 0.00 0.00 H+0
ATOM 80 H 0 2.145 5.100 0.871 0.00 0.00 H+0
ATOM 81 H 0 0.739 7.169 0.840 0.00 0.00 H+0
ATOM 82 H 0 0.954 6.487 -0.782 0.00 0.00 H+0
ATOM 83 H 0 -1.492 6.240 1.000 0.00 0.00 H+0
ATOM 84 H 0 -1.355 7.159 -0.512 0.00 0.00 H+0
ATOM 85 H 0 -1.003 5.059 -1.798 0.00 0.00 H+0
ATOM 86 H 0 -2.521 4.948 -0.858 0.00 0.00 H+0
ATOM 87 H 0 -3.589 2.540 -0.431 0.00 0.00 H+0
ATOM 88 H 0 -5.570 -3.995 -1.612 0.00 0.00 H+0
ATOM 89 H 0 -4.107 -3.106 -2.101 0.00 0.00 H+0
ATOM 90 H 0 -4.091 -4.104 -0.628 0.00 0.00 H+0
ATOM 91 H 0 -6.337 -0.464 -0.720 0.00 0.00 H+0
ATOM 92 H 0 -5.419 -0.980 -2.155 0.00 0.00 H+0
ATOM 93 H 0 -6.881 -1.869 -1.666 0.00 0.00 H+0
CONECT 1 2 44 45 46 NONE 98
CONECT 2 1 3 42 43 NONE 99
CONECT 3 2 4 10 0 NONE 100
CONECT 4 3 5 47 0 NONE 101
CONECT 5 4 12 6 0 NONE 102
CONECT 6 5 7 8 9 NONE 103
CONECT 7 6 48 49 50 NONE 104
CONECT 8 6 51 52 53 NONE 105
CONECT 9 6 54 55 56 NONE 106
CONECT 10 3 11 57 0 NONE 107
CONECT 11 10 41 12 0 NONE 108
CONECT 12 11 5 13 0 NONE 109
CONECT 13 12 14 0 0 NONE 110
CONECT 14 13 20 36 15 NONE 111
CONECT 15 14 16 41 0 NONE 112
CONECT 16 15 17 40 18 NONE 113
CONECT 18 16 19 20 37 NONE 114
CONECT 20 18 14 21 0 NONE 115
CONECT 21 20 22 58 0 NONE 116
CONECT 22 21 23 35 0 NONE 117
CONECT 23 22 24 59 0 NONE 118
CONECT 24 23 25 29 0 NONE 119
CONECT 25 24 26 27 28 NONE 120
CONECT 26 25 60 61 62 NONE 121
CONECT 27 25 63 64 65 NONE 122
CONECT 28 25 66 67 68 NONE 123
CONECT 29 24 30 69 0 NONE 124
CONECT 30 29 35 31 0 NONE 125
CONECT 31 30 32 33 34 NONE 126
CONECT 32 31 70 71 72 NONE 127
CONECT 33 31 73 74 75 NONE 128
CONECT 34 31 76 77 78 NONE 129
CONECT 35 22 30 36 0 NONE 130
CONECT 36 35 14 0 0 NONE 131
CONECT 37 18 38 79 80 NONE 132
CONECT 38 37 39 81 82 NONE 133
CONECT 39 38 40 83 84 NONE 134
CONECT 40 39 16 85 86 NONE 135
CONECT 41 15 11 87 0 NONE 136
CONECT 42 2 88 89 90 NONE 137
CONECT 43 2 91 92 93 NONE 138
END NONE 139
</inlineContents>
</jmolApplet>
</jmol>

The compound was developed by Professor Jacobsen of Harvard University from around 1990s.

It:Jacobsen

2006-10-19T15:39:22Z

Qhn04: Correction to the structure

[[Image:Jacobsen_catalyst.gif]]

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>HEADER NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.987 -2.724 0.763 0.00 0.00 C+0
ATOM 2 C 0 -5.157 -2.243 -0.430 0.00 0.00 C+0
ATOM 3 C 0 -3.953 -1.487 0.069 0.00 0.00 C+0
ATOM 4 C 0 -3.029 -2.117 0.886 0.00 0.00 C+0
ATOM 5 C 0 -1.915 -1.431 1.316 0.00 0.00 C+0
ATOM 6 C 0 -0.915 -2.125 2.205 0.00 0.00 C+0
ATOM 7 C 0 -1.395 -3.547 2.500 0.00 0.00 C+0
ATOM 8 C 0 0.442 -2.181 1.499 0.00 0.00 C+0
ATOM 9 C 0 -0.776 -1.350 3.517 0.00 0.00 C+0
ATOM 10 C 0 -3.768 -0.176 -0.292 0.00 0.00 C+0
ATOM 11 C 0 -2.649 0.553 0.160 0.00 0.00 C+0
ATOM 12 C 0 -1.697 -0.105 0.941 0.00 0.00 C+0
ATOM 13 O 0 -0.457 0.388 1.349 0.00 0.00 O+0
ATOM 14 Mn 0 -0.037 1.374 -0.073 0.00 0.00 Mn+3
ATOM 15 N 0 -1.515 2.546 -0.267 0.00 0.00 N+0
ATOM 16 C 0 -0.898 3.821 -0.006 0.00 0.00 C+0
ATOM 17 H 0 -1.110 4.047 1.039 0.00 0.00 H+0
ATOM 18 C 0 0.645 3.896 -0.139 0.00 0.00 C+0
ATOM 19 H 0 0.866 4.224 -1.154 0.00 0.00 H+0
ATOM 20 N 0 1.363 2.659 0.121 0.00 0.00 N+0
ATOM 21 C 0 2.516 2.124 0.253 0.00 0.00 C+0
ATOM 22 C 0 2.606 0.693 -0.168 0.00 0.00 C+0
ATOM 23 C 0 3.768 0.042 0.299 0.00 0.00 C+0
ATOM 24 C 0 4.040 -1.260 -0.032 0.00 0.00 C+0
ATOM 25 C 0 5.286 -1.927 0.491 0.00 0.00 C+0
ATOM 26 C 0 6.066 -0.938 1.360 0.00 0.00 C+0
ATOM 27 C 0 4.898 -3.147 1.329 0.00 0.00 C+0
ATOM 28 C 0 6.159 -2.372 -0.684 0.00 0.00 C+0
ATOM 29 C 0 3.169 -1.964 -0.848 0.00 0.00 C+0
ATOM 30 C 0 2.020 -1.356 -1.300 0.00 0.00 C+0
ATOM 31 C 0 1.077 -2.126 -2.189 0.00 0.00 C+0
ATOM 32 C 0 1.620 -3.540 -2.405 0.00 0.00 C+0
ATOM 33 C 0 -0.300 -2.204 -1.527 0.00 0.00 C+0
ATOM 34 C 0 0.955 -1.415 -3.539 0.00 0.00 C+0
ATOM 35 C 0 1.711 -0.042 -0.950 0.00 0.00 C+0
ATOM 36 O 0 0.480 0.395 -1.461 0.00 0.00 O+0
ATOM 37 C 0 1.058 5.040 0.808 0.00 0.00 C+0
ATOM 38 C 0 0.492 6.328 0.192 0.00 0.00 C+0
ATOM 39 C 0 -1.021 6.266 0.017 0.00 0.00 C+0
ATOM 40 C 0 -1.434 5.015 -0.798 0.00 0.00 C+0
ATOM 41 C 0 -2.677 2.003 -0.219 0.00 0.00 C+0
ATOM 42 C 0 -4.698 -3.449 -1.252 0.00 0.00 C+0
ATOM 43 C 0 -6.010 -1.323 -1.306 0.00 0.00 C+0
ATOM 44 H 0 -6.313 -1.865 1.348 0.00 0.00 H+0
ATOM 45 H 0 -6.858 -3.271 0.402 0.00 0.00 H+0
ATOM 46 H 0 -5.379 -3.379 1.387 0.00 0.00 H+0
ATOM 47 H 0 -3.182 -3.143 1.186 0.00 0.00 H+0
ATOM 48 H 0 -1.494 -4.099 1.565 0.00 0.00 H+0
ATOM 49 H 0 -0.672 -4.049 3.143 0.00 0.00 H+0
ATOM 50 H 0 -2.361 -3.507 3.003 0.00 0.00 H+0
ATOM 51 H 0 0.709 -1.185 1.146 0.00 0.00 H+0
ATOM 52 H 0 1.200 -2.534 2.198 0.00 0.00 H+0
ATOM 53 H 0 0.382 -2.863 0.651 0.00 0.00 H+0
ATOM 54 H 0 -1.742 -1.311 4.019 0.00 0.00 H+0
ATOM 55 H 0 -0.052 -1.852 4.160 0.00 0.00 H+0
ATOM 56 H 0 -0.433 -0.337 3.306 0.00 0.00 H+0
ATOM 57 H 0 -4.491 0.306 -0.932 0.00 0.00 H+0
ATOM 58 H 0 3.365 2.667 0.640 0.00 0.00 H+0
ATOM 59 H 0 4.458 0.582 0.931 0.00 0.00 H+0
ATOM 60 H 0 5.445 -0.621 2.198 0.00 0.00 H+0
ATOM 61 H 0 6.968 -1.420 1.739 0.00 0.00 H+0
ATOM 62 H 0 6.343 -0.069 0.764 0.00 0.00 H+0
ATOM 63 H 0 4.343 -3.851 0.710 0.00 0.00 H+0
ATOM 64 H 0 5.800 -3.629 1.708 0.00 0.00 H+0
ATOM 65 H 0 4.277 -2.830 2.167 0.00 0.00 H+0
ATOM 66 H 0 6.435 -1.502 -1.281 0.00 0.00 H+0
ATOM 67 H 0 7.060 -2.854 -0.305 0.00 0.00 H+0
ATOM 68 H 0 5.603 -3.076 -1.303 0.00 0.00 H+0
ATOM 69 H 0 3.390 -2.983 -1.128 0.00 0.00 H+0
ATOM 70 H 0 1.708 -4.046 -1.444 0.00 0.00 H+0
ATOM 71 H 0 0.938 -4.096 -3.049 0.00 0.00 H+0
ATOM 72 H 0 2.601 -3.484 -2.877 0.00 0.00 H+0
ATOM 73 H 0 -0.558 -1.230 -1.111 0.00 0.00 H+0
ATOM 74 H 0 -1.044 -2.491 -2.269 0.00 0.00 H+0
ATOM 75 H 0 -0.277 -2.946 -0.729 0.00 0.00 H+0
ATOM 76 H 0 1.936 -1.359 -4.011 0.00 0.00 H+0
ATOM 77 H 0 0.273 -1.971 -4.182 0.00 0.00 H+0
ATOM 78 H 0 0.568 -0.407 -3.385 0.00 0.00 H+0
ATOM 79 H 0 0.632 4.879 1.799 0.00 0.00 H+0
ATOM 80 H 0 2.145 5.100 0.871 0.00 0.00 H+0
ATOM 81 H 0 0.739 7.169 0.840 0.00 0.00 H+0
ATOM 82 H 0 0.954 6.487 -0.782 0.00 0.00 H+0
ATOM 83 H 0 -1.492 6.240 1.000 0.00 0.00 H+0
ATOM 84 H 0 -1.355 7.159 -0.512 0.00 0.00 H+0
ATOM 85 H 0 -1.003 5.059 -1.798 0.00 0.00 H+0
ATOM 86 H 0 -2.521 4.948 -0.858 0.00 0.00 H+0
ATOM 87 H 0 -3.589 2.540 -0.431 0.00 0.00 H+0
ATOM 88 H 0 -5.570 -3.995 -1.612 0.00 0.00 H+0
ATOM 89 H 0 -4.107 -3.106 -2.101 0.00 0.00 H+0
ATOM 90 H 0 -4.091 -4.104 -0.628 0.00 0.00 H+0
ATOM 91 H 0 -6.337 -0.464 -0.720 0.00 0.00 H+0
ATOM 92 H 0 -5.419 -0.980 -2.155 0.00 0.00 H+0
ATOM 93 H 0 -6.881 -1.869 -1.666 0.00 0.00 H+0
CONECT 1 2 44 45 46 NONE 98
CONECT 2 1 3 42 43 NONE 99
CONECT 3 2 4 10 0 NONE 100
CONECT 4 3 5 47 0 NONE 101
CONECT 5 4 12 6 0 NONE 102
CONECT 6 5 7 8 9 NONE 103
CONECT 7 6 48 49 50 NONE 104
CONECT 8 6 51 52 53 NONE 105
CONECT 9 6 54 55 56 NONE 106
CONECT 10 3 11 57 0 NONE 107
CONECT 11 10 41 12 0 NONE 108
CONECT 12 11 5 13 0 NONE 109
CONECT 13 12 14 0 0 NONE 110
CONECT 14 13 20 36 15 NONE 111
CONECT 15 14 16 41 0 NONE 112
CONECT 16 15 17 40 18 NONE 113
CONECT 18 16 19 20 37 NONE 114
CONECT 20 18 14 21 0 NONE 115
CONECT 21 20 22 58 0 NONE 116
CONECT 22 21 23 35 0 NONE 117
CONECT 23 22 24 59 0 NONE 118
CONECT 24 23 25 29 0 NONE 119
CONECT 25 24 26 27 28 NONE 120
CONECT 26 25 60 61 62 NONE 121
CONECT 27 25 63 64 65 NONE 122
CONECT 28 25 66 67 68 NONE 123
CONECT 29 24 30 69 0 NONE 124
CONECT 30 29 35 31 0 NONE 125
CONECT 31 30 32 33 34 NONE 126
CONECT 32 31 70 71 72 NONE 127
CONECT 33 31 73 74 75 NONE 128
CONECT 34 31 76 77 78 NONE 129
CONECT 35 22 30 36 0 NONE 130
CONECT 36 35 14 0 0 NONE 131
CONECT 37 18 38 79 80 NONE 132
CONECT 38 37 39 81 82 NONE 133
CONECT 39 38 40 83 84 NONE 134
CONECT 40 39 16 85 86 NONE 135
CONECT 41 15 11 87 0 NONE 136
CONECT 42 2 88 89 90 NONE 137
CONECT 43 2 91 92 93 NONE 138
END NONE 139
</inlineContents>
</jmolApplet>
</jmol>

It:Jacobsen

2006-10-19T14:57:58Z

Qhn04: Adding 2D structure

[[Image:Jacobsen_catalyst.gif]]

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>JACOBSEN_CATALYST NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.812 -3.443 1.108 0.00 0.00 C+0
ATOM 2 C 0 -4.901 -3.374 -0.119 0.00 0.00 C+0
ATOM 3 C 0 -3.804 -2.369 0.124 0.00 0.00 C+0
ATOM 4 C 0 -2.927 -2.541 1.182 0.00 0.00 C+0
ATOM 5 C 0 -1.916 -1.632 1.387 0.00 0.00 C+0
ATOM 6 C 0 -0.968 -1.829 2.542 0.00 0.00 C+0
ATOM 7 C 0 -1.425 -3.025 3.378 0.00 0.00 C+0
ATOM 8 C 0 0.441 -2.090 2.006 0.00 0.00 C+0
ATOM 9 C 0 -0.957 -0.572 3.413 0.00 0.00 C+0
ATOM 10 C 0 -3.669 -1.284 -0.704 0.00 0.00 C+0
ATOM 11 C 0 -2.651 -0.331 -0.499 0.00 0.00 C+0
ATOM 12 C 0 -1.750 -0.527 0.545 0.00 0.00 C+0
ATOM 13 O 0 -0.624 0.216 0.851 0.00 0.00 O+0
ATOM 14 Mn 0 -0.068 0.785 -0.737 0.00 0.00 Mn+3
ATOM 15 N 0 -1.619 1.471 -1.596 0.00 0.00 N+0
ATOM 16 C 0 -1.169 2.796 -2.046 0.00 0.00 C+0
ATOM 17 C 0 -0.013 3.339 -1.150 0.00 0.00 C+0
ATOM 18 C 0 -0.590 4.327 -0.195 0.00 0.00 C+0
ATOM 19 C 0 -0.142 4.338 1.248 0.00 0.00 C+0
ATOM 20 C 0 -0.844 5.523 1.934 0.00 0.00 C+0
ATOM 21 C 0 -2.361 5.426 1.805 0.00 0.00 C+0
ATOM 22 C 0 -2.798 5.289 0.337 0.00 0.00 C+0
ATOM 23 C 0 -2.118 4.052 -0.219 0.00 0.00 C+0
ATOM 24 C 0 -2.363 3.756 -1.704 0.00 0.00 C+0
ATOM 25 N 0 0.969 2.393 -0.733 0.00 0.00 N+0
ATOM 26 C 0 2.216 2.240 -0.472 0.00 0.00 C+0
ATOM 27 C 0 2.735 0.842 -0.481 0.00 0.00 C+0
ATOM 28 C 0 3.976 0.698 0.176 0.00 0.00 C+0
ATOM 29 C 0 4.618 -0.512 0.230 0.00 0.00 C+0
ATOM 30 C 0 5.939 -0.635 0.945 0.00 0.00 C+0
ATOM 31 C 0 6.339 0.727 1.516 0.00 0.00 C+0
ATOM 32 C 0 5.811 -1.648 2.084 0.00 0.00 C+0
ATOM 33 C 0 7.010 -1.108 -0.041 0.00 0.00 C+0
ATOM 34 C 0 4.049 -1.622 -0.373 0.00 0.00 C+0
ATOM 35 C 0 2.833 -1.506 -1.005 0.00 0.00 C+0
ATOM 36 C 0 2.224 -2.718 -1.661 0.00 0.00 C+0
ATOM 37 C 0 3.199 -3.894 -1.564 0.00 0.00 C+0
ATOM 38 C 0 0.918 -3.080 -0.952 0.00 0.00 C+0
ATOM 39 C 0 1.939 -2.412 -3.132 0.00 0.00 C+0
ATOM 40 C 0 2.150 -0.286 -1.051 0.00 0.00 C+0
ATOM 41 O 0 0.902 -0.393 -1.637 0.00 0.00 O+0
ATOM 42 C 0 -2.714 0.828 -1.441 0.00 0.00 C+0
ATOM 43 C 0 -4.283 -4.751 -0.373 0.00 0.00 C+0
ATOM 44 C 0 -5.720 -2.950 -1.340 0.00 0.00 C+0
ATOM 45 H 0 -6.252 -2.462 1.288 0.00 0.00 H+0
ATOM 46 H 0 -6.605 -4.170 0.931 0.00 0.00 H+0
ATOM 47 H 0 -5.229 -3.745 1.977 0.00 0.00 H+0
ATOM 48 H 0 -3.036 -3.387 1.845 0.00 0.00 H+0
ATOM 49 H 0 -1.433 -3.921 2.757 0.00 0.00 H+0
ATOM 50 H 0 -0.740 -3.168 4.213 0.00 0.00 H+0
ATOM 51 H 0 -2.429 -2.839 3.760 0.00 0.00 H+0
ATOM 52 H 0 0.712 -1.307 1.298 0.00 0.00 H+0
ATOM 53 H 0 1.150 -2.094 2.833 0.00 0.00 H+0
ATOM 54 H 0 0.465 -3.058 1.503 0.00 0.00 H+0
ATOM 55 H 0 -1.960 -0.385 3.795 0.00 0.00 H+0
ATOM 56 H 0 -0.271 -0.714 4.248 0.00 0.00 H+0
ATOM 57 H 0 -0.631 0.281 2.817 0.00 0.00 H+0
ATOM 58 H 0 -4.355 -1.158 -1.529 0.00 0.00 H+0
ATOM 59 H 0 -0.905 2.801 -3.103 0.00 0.00 H+0
ATOM 60 H 0 0.540 3.971 -1.845 0.00 0.00 H+0
ATOM 61 H 0 -0.439 5.325 -0.605 0.00 0.00 H+0
ATOM 62 H 0 -0.430 3.405 1.733 0.00 0.00 H+0
ATOM 63 H 0 0.939 4.466 1.300 0.00 0.00 H+0
ATOM 64 H 0 -0.576 5.533 2.991 0.00 0.00 H+0
ATOM 65 H 0 -0.506 6.452 1.474 0.00 0.00 H+0
ATOM 66 H 0 -2.710 4.557 2.363 0.00 0.00 H+0
ATOM 67 H 0 -2.812 6.323 2.228 0.00 0.00 H+0
ATOM 68 H 0 -3.880 5.174 0.281 0.00 0.00 H+0
ATOM 69 H 0 -2.487 6.168 -0.227 0.00 0.00 H+0
ATOM 70 H 0 -2.356 3.182 0.394 0.00 0.00 H+0
ATOM 71 H 0 -2.311 4.669 -2.296 0.00 0.00 H+0
ATOM 72 H 0 -3.320 3.254 -1.848 0.00 0.00 H+0
ATOM 73 H 0 2.857 3.081 -0.258 0.00 0.00 H+0
ATOM 74 H 0 4.430 1.559 0.644 0.00 0.00 H+0
ATOM 75 H 0 5.576 1.065 2.218 0.00 0.00 H+0
ATOM 76 H 0 7.294 0.639 2.032 0.00 0.00 H+0
ATOM 77 H 0 6.430 1.449 0.704 0.00 0.00 H+0
ATOM 78 H 0 5.527 -2.618 1.677 0.00 0.00 H+0
ATOM 79 H 0 6.767 -1.736 2.601 0.00 0.00 H+0
ATOM 80 H 0 5.049 -1.310 2.786 0.00 0.00 H+0
ATOM 81 H 0 7.101 -0.387 -0.853 0.00 0.00 H+0
ATOM 82 H 0 7.965 -1.197 0.476 0.00 0.00 H+0
ATOM 83 H 0 6.725 -2.079 -0.448 0.00 0.00 H+0
ATOM 84 H 0 4.558 -2.574 -0.347 0.00 0.00 H+0
ATOM 85 H 0 3.402 -4.112 -0.516 0.00 0.00 H+0
ATOM 86 H 0 2.758 -4.771 -2.039 0.00 0.00 H+0
ATOM 87 H 0 4.130 -3.637 -2.069 0.00 0.00 H+0
ATOM 88 H 0 0.277 -2.199 -0.900 0.00 0.00 H+0
ATOM 89 H 0 0.408 -3.867 -1.508 0.00 0.00 H+0
ATOM 90 H 0 1.136 -3.430 0.057 0.00 0.00 H+0
ATOM 91 H 0 2.870 -2.155 -3.637 0.00 0.00 H+0
ATOM 92 H 0 1.498 -3.289 -3.607 0.00 0.00 H+0
ATOM 93 H 0 1.244 -1.575 -3.201 0.00 0.00 H+0
ATOM 94 H 0 -3.622 1.104 -1.956 0.00 0.00 H+0
ATOM 95 H 0 -5.076 -5.478 -0.550 0.00 0.00 H+0
ATOM 96 H 0 -3.634 -4.702 -1.247 0.00 0.00 H+0
ATOM 97 H 0 -3.700 -5.053 0.496 0.00 0.00 H+0
ATOM 98 H 0 -6.160 -1.969 -1.159 0.00 0.00 H+0
ATOM 99 H 0 -5.070 -2.901 -2.214 0.00 0.00 H+0
ATOM 100 H 0 -6.512 -3.677 -1.516 0.00 0.00 H+0
CONECT 1 2 45 46 47 NONE 105
CONECT 2 1 3 43 44 NONE 106
CONECT 3 2 4 10 0 NONE 107
CONECT 4 3 5 48 0 NONE 108
CONECT 5 4 12 6 0 NONE 109
CONECT 6 5 7 8 9 NONE 110
CONECT 7 6 49 50 51 NONE 111
CONECT 8 6 52 53 54 NONE 112
CONECT 9 6 55 56 57 NONE 113
CONECT 10 3 11 58 0 NONE 114
CONECT 11 10 42 12 0 NONE 115
CONECT 12 11 5 13 0 NONE 116
CONECT 13 12 14 0 0 NONE 117
CONECT 14 13 25 41 15 NONE 118
CONECT 15 14 16 42 0 NONE 119
CONECT 16 15 24 17 59 NONE 120
CONECT 17 16 18 25 60 NONE 121
CONECT 18 17 19 23 61 NONE 122
CONECT 19 18 20 62 63 NONE 123
CONECT 20 19 21 64 65 NONE 124
CONECT 21 20 22 66 67 NONE 125
CONECT 22 21 23 68 69 NONE 126
CONECT 23 18 22 24 70 NONE 127
CONECT 24 23 16 71 72 NONE 128
CONECT 25 17 14 26 0 NONE 129
CONECT 26 25 27 73 0 NONE 130
CONECT 27 26 28 40 0 NONE 131
CONECT 28 27 29 74 0 NONE 132
CONECT 29 28 30 34 0 NONE 133
CONECT 30 29 31 32 33 NONE 134
CONECT 31 30 75 76 77 NONE 135
CONECT 32 30 78 79 80 NONE 136
CONECT 33 30 81 82 83 NONE 137
CONECT 34 29 35 84 0 NONE 138
CONECT 35 34 40 36 0 NONE 139
CONECT 36 35 37 38 39 NONE 140
CONECT 37 36 85 86 87 NONE 141
CONECT 38 36 88 89 90 NONE 142
CONECT 39 36 91 92 93 NONE 143
CONECT 40 27 35 41 0 NONE 144
CONECT 41 40 14 0 0 NONE 145
CONECT 42 15 11 94 0 NONE 146
CONECT 43 2 95 96 97 NONE 147
CONECT 44 2 98 99 100 NONE 148
END NONE 149
</inlineContents>
</jmolApplet>
</jmol>

File:Jacobsen catalyst.gif

2006-10-19T14:56:04Z

Qhn04:

It:Jacobsen

2006-10-19T14:51:04Z

Qhn04: Adding 3D structure

<jmol>
<jmolApplet>
<size>300</size>
<color>white</color>
<script>zoom 100; cpk off;frame 3; move 10 -20 10 0 0 0 0 0 3; delay 1;</script>
<inlineContents>JACOBSEN_CATALYST NONAME 19-Oct-06 NONE 1
TITLE NONE 2
AUTHOR WWW daemon apache NONE 3
REVDAT 1 19-Oct-06 0 NONE 4
ATOM 1 C 0 -5.812 -3.443 1.108 0.00 0.00 C+0
ATOM 2 C 0 -4.901 -3.374 -0.119 0.00 0.00 C+0
ATOM 3 C 0 -3.804 -2.369 0.124 0.00 0.00 C+0
ATOM 4 C 0 -2.927 -2.541 1.182 0.00 0.00 C+0
ATOM 5 C 0 -1.916 -1.632 1.387 0.00 0.00 C+0
ATOM 6 C 0 -0.968 -1.829 2.542 0.00 0.00 C+0
ATOM 7 C 0 -1.425 -3.025 3.378 0.00 0.00 C+0
ATOM 8 C 0 0.441 -2.090 2.006 0.00 0.00 C+0
ATOM 9 C 0 -0.957 -0.572 3.413 0.00 0.00 C+0
ATOM 10 C 0 -3.669 -1.284 -0.704 0.00 0.00 C+0
ATOM 11 C 0 -2.651 -0.331 -0.499 0.00 0.00 C+0
ATOM 12 C 0 -1.750 -0.527 0.545 0.00 0.00 C+0
ATOM 13 O 0 -0.624 0.216 0.851 0.00 0.00 O+0
ATOM 14 Mn 0 -0.068 0.785 -0.737 0.00 0.00 Mn+3
ATOM 15 N 0 -1.619 1.471 -1.596 0.00 0.00 N+0
ATOM 16 C 0 -1.169 2.796 -2.046 0.00 0.00 C+0
ATOM 17 C 0 -0.013 3.339 -1.150 0.00 0.00 C+0
ATOM 18 C 0 -0.590 4.327 -0.195 0.00 0.00 C+0
ATOM 19 C 0 -0.142 4.338 1.248 0.00 0.00 C+0
ATOM 20 C 0 -0.844 5.523 1.934 0.00 0.00 C+0
ATOM 21 C 0 -2.361 5.426 1.805 0.00 0.00 C+0
ATOM 22 C 0 -2.798 5.289 0.337 0.00 0.00 C+0
ATOM 23 C 0 -2.118 4.052 -0.219 0.00 0.00 C+0
ATOM 24 C 0 -2.363 3.756 -1.704 0.00 0.00 C+0
ATOM 25 N 0 0.969 2.393 -0.733 0.00 0.00 N+0
ATOM 26 C 0 2.216 2.240 -0.472 0.00 0.00 C+0
ATOM 27 C 0 2.735 0.842 -0.481 0.00 0.00 C+0
ATOM 28 C 0 3.976 0.698 0.176 0.00 0.00 C+0
ATOM 29 C 0 4.618 -0.512 0.230 0.00 0.00 C+0
ATOM 30 C 0 5.939 -0.635 0.945 0.00 0.00 C+0
ATOM 31 C 0 6.339 0.727 1.516 0.00 0.00 C+0
ATOM 32 C 0 5.811 -1.648 2.084 0.00 0.00 C+0
ATOM 33 C 0 7.010 -1.108 -0.041 0.00 0.00 C+0
ATOM 34 C 0 4.049 -1.622 -0.373 0.00 0.00 C+0
ATOM 35 C 0 2.833 -1.506 -1.005 0.00 0.00 C+0
ATOM 36 C 0 2.224 -2.718 -1.661 0.00 0.00 C+0
ATOM 37 C 0 3.199 -3.894 -1.564 0.00 0.00 C+0
ATOM 38 C 0 0.918 -3.080 -0.952 0.00 0.00 C+0
ATOM 39 C 0 1.939 -2.412 -3.132 0.00 0.00 C+0
ATOM 40 C 0 2.150 -0.286 -1.051 0.00 0.00 C+0
ATOM 41 O 0 0.902 -0.393 -1.637 0.00 0.00 O+0
ATOM 42 C 0 -2.714 0.828 -1.441 0.00 0.00 C+0
ATOM 43 C 0 -4.283 -4.751 -0.373 0.00 0.00 C+0
ATOM 44 C 0 -5.720 -2.950 -1.340 0.00 0.00 C+0
ATOM 45 H 0 -6.252 -2.462 1.288 0.00 0.00 H+0
ATOM 46 H 0 -6.605 -4.170 0.931 0.00 0.00 H+0
ATOM 47 H 0 -5.229 -3.745 1.977 0.00 0.00 H+0
ATOM 48 H 0 -3.036 -3.387 1.845 0.00 0.00 H+0
ATOM 49 H 0 -1.433 -3.921 2.757 0.00 0.00 H+0
ATOM 50 H 0 -0.740 -3.168 4.213 0.00 0.00 H+0
ATOM 51 H 0 -2.429 -2.839 3.760 0.00 0.00 H+0
ATOM 52 H 0 0.712 -1.307 1.298 0.00 0.00 H+0
ATOM 53 H 0 1.150 -2.094 2.833 0.00 0.00 H+0
ATOM 54 H 0 0.465 -3.058 1.503 0.00 0.00 H+0
ATOM 55 H 0 -1.960 -0.385 3.795 0.00 0.00 H+0
ATOM 56 H 0 -0.271 -0.714 4.248 0.00 0.00 H+0
ATOM 57 H 0 -0.631 0.281 2.817 0.00 0.00 H+0
ATOM 58 H 0 -4.355 -1.158 -1.529 0.00 0.00 H+0
ATOM 59 H 0 -0.905 2.801 -3.103 0.00 0.00 H+0
ATOM 60 H 0 0.540 3.971 -1.845 0.00 0.00 H+0
ATOM 61 H 0 -0.439 5.325 -0.605 0.00 0.00 H+0
ATOM 62 H 0 -0.430 3.405 1.733 0.00 0.00 H+0
ATOM 63 H 0 0.939 4.466 1.300 0.00 0.00 H+0
ATOM 64 H 0 -0.576 5.533 2.991 0.00 0.00 H+0
ATOM 65 H 0 -0.506 6.452 1.474 0.00 0.00 H+0
ATOM 66 H 0 -2.710 4.557 2.363 0.00 0.00 H+0
ATOM 67 H 0 -2.812 6.323 2.228 0.00 0.00 H+0
ATOM 68 H 0 -3.880 5.174 0.281 0.00 0.00 H+0
ATOM 69 H 0 -2.487 6.168 -0.227 0.00 0.00 H+0
ATOM 70 H 0 -2.356 3.182 0.394 0.00 0.00 H+0
ATOM 71 H 0 -2.311 4.669 -2.296 0.00 0.00 H+0
ATOM 72 H 0 -3.320 3.254 -1.848 0.00 0.00 H+0
ATOM 73 H 0 2.857 3.081 -0.258 0.00 0.00 H+0
ATOM 74 H 0 4.430 1.559 0.644 0.00 0.00 H+0
ATOM 75 H 0 5.576 1.065 2.218 0.00 0.00 H+0
ATOM 76 H 0 7.294 0.639 2.032 0.00 0.00 H+0
ATOM 77 H 0 6.430 1.449 0.704 0.00 0.00 H+0
ATOM 78 H 0 5.527 -2.618 1.677 0.00 0.00 H+0
ATOM 79 H 0 6.767 -1.736 2.601 0.00 0.00 H+0
ATOM 80 H 0 5.049 -1.310 2.786 0.00 0.00 H+0
ATOM 81 H 0 7.101 -0.387 -0.853 0.00 0.00 H+0
ATOM 82 H 0 7.965 -1.197 0.476 0.00 0.00 H+0
ATOM 83 H 0 6.725 -2.079 -0.448 0.00 0.00 H+0
ATOM 84 H 0 4.558 -2.574 -0.347 0.00 0.00 H+0
ATOM 85 H 0 3.402 -4.112 -0.516 0.00 0.00 H+0
ATOM 86 H 0 2.758 -4.771 -2.039 0.00 0.00 H+0
ATOM 87 H 0 4.130 -3.637 -2.069 0.00 0.00 H+0
ATOM 88 H 0 0.277 -2.199 -0.900 0.00 0.00 H+0
ATOM 89 H 0 0.408 -3.867 -1.508 0.00 0.00 H+0
ATOM 90 H 0 1.136 -3.430 0.057 0.00 0.00 H+0
ATOM 91 H 0 2.870 -2.155 -3.637 0.00 0.00 H+0
ATOM 92 H 0 1.498 -3.289 -3.607 0.00 0.00 H+0
ATOM 93 H 0 1.244 -1.575 -3.201 0.00 0.00 H+0
ATOM 94 H 0 -3.622 1.104 -1.956 0.00 0.00 H+0
ATOM 95 H 0 -5.076 -5.478 -0.550 0.00 0.00 H+0
ATOM 96 H 0 -3.634 -4.702 -1.247 0.00 0.00 H+0
ATOM 97 H 0 -3.700 -5.053 0.496 0.00 0.00 H+0
ATOM 98 H 0 -6.160 -1.969 -1.159 0.00 0.00 H+0
ATOM 99 H 0 -5.070 -2.901 -2.214 0.00 0.00 H+0
ATOM 100 H 0 -6.512 -3.677 -1.516 0.00 0.00 H+0
CONECT 1 2 45 46 47 NONE 105
CONECT 2 1 3 43 44 NONE 106
CONECT 3 2 4 10 0 NONE 107
CONECT 4 3 5 48 0 NONE 108
CONECT 5 4 12 6 0 NONE 109
CONECT 6 5 7 8 9 NONE 110
CONECT 7 6 49 50 51 NONE 111
CONECT 8 6 52 53 54 NONE 112
CONECT 9 6 55 56 57 NONE 113
CONECT 10 3 11 58 0 NONE 114
CONECT 11 10 42 12 0 NONE 115
CONECT 12 11 5 13 0 NONE 116
CONECT 13 12 14 0 0 NONE 117
CONECT 14 13 25 41 15 NONE 118
CONECT 15 14 16 42 0 NONE 119
CONECT 16 15 24 17 59 NONE 120
CONECT 17 16 18 25 60 NONE 121
CONECT 18 17 19 23 61 NONE 122
CONECT 19 18 20 62 63 NONE 123
CONECT 20 19 21 64 65 NONE 124
CONECT 21 20 22 66 67 NONE 125
CONECT 22 21 23 68 69 NONE 126
CONECT 23 18 22 24 70 NONE 127
CONECT 24 23 16 71 72 NONE 128
CONECT 25 17 14 26 0 NONE 129
CONECT 26 25 27 73 0 NONE 130
CONECT 27 26 28 40 0 NONE 131
CONECT 28 27 29 74 0 NONE 132
CONECT 29 28 30 34 0 NONE 133
CONECT 30 29 31 32 33 NONE 134
CONECT 31 30 75 76 77 NONE 135
CONECT 32 30 78 79 80 NONE 136
CONECT 33 30 81 82 83 NONE 137
CONECT 34 29 35 84 0 NONE 138
CONECT 35 34 40 36 0 NONE 139
CONECT 36 35 37 38 39 NONE 140
CONECT 37 36 85 86 87 NONE 141
CONECT 38 36 88 89 90 NONE 142
CONECT 39 36 91 92 93 NONE 143
CONECT 40 27 35 41 0 NONE 144
CONECT 41 40 14 0 0 NONE 145
CONECT 42 15 11 94 0 NONE 146
CONECT 43 2 95 96 97 NONE 147
CONECT 44 2 98 99 100 NONE 148
END NONE 149
</inlineContents>
</jmolApplet>
</jmol>