Brevianamide A
(+)-Brevianamide A
Molecular Structure and Experimental ECD Spectrum
(+)-Brevianamide A |
| Similar molecule in CSD | Entry | Reference |
| 5-bromobrevianamide A | BREVIA | [1] |
ECD Calculations
B3LYP Functional
| Functional | Basis set | Solvent model | Solvent | Log files |
| B3LYP | 6-31(d,p) | CPCM | TFE | D-Space |
| B3LYP | 6-31+(d,p) | CPCM | TFE | D-Space |
| B3LYP | 6-31++(d,p) | CPCM | TFE | D-Space |
| B3LYP | 6-311(d,p) | CPCM | TFE | D-Space |
| B3LYP | 6-311+(d,p) | CPCM | TFE | D-Space |
| B3LYP | 6-311++(d,p) | CPCM | TFE | D-Space |
| Functional | Basis set | Solvent model | Solvent | Log files |
| B3LYP | 6-31(d,p) | CPCM | DCM | D-Space |
| B3LYP | 6-31+(d,p) | CPCM | DCM | D-Space |
| B3LYP | 6-31++(d,p) | CPCM | DCM | D-Space |
| B3LYP | 6-311(d,p) | CPCM | DCM | D-Space |
| B3LYP | 6-311+(d,p) | CPCM | DCM | D-Space |
| B3LYP | 6-311++(d,p) | CPCM | DCM | D-Space |
| B3LYP | cc-pV++(T+d) | CPCM | DCM | D-Space |
CAM-B3LYP Functional
| Functional | Basis set | Solvent model | Solvent | Log files |
| CAM-B3LYP | 6-31(d,p) | CPCM | TFE | D-Space |
| CAM-B3LYP | 6-31+(d,p) | CPCM | TFE | D-Space |
| CAM-B3LYP | 6-31++(d,p) | CPCM | TFE | D-Space |
| CAM-B3LYP | 6-311(d,p) | CPCM | TFE | D-Space |
| CAM-B3LYP | 6-311+(d,p) | CPCM | TFE | D-Space |
| CAM-B3LYP | 6-311++(d,p) | CPCM | TFE | D-Space |
| CAM-B3LYP | cc-pV++(T+d) | CPCM | TFE | D-Space |
| Functional | Basis set | Solvent model | Solvent | Log files |
| CAM-B3LYP | 6-31(d,p) | CPCM | DCM | D-Space |
| CAM-B3LYP | 6-31+(d,p) | CPCM | DCM | D-Space |
| CAM-B3LYP | 6-31++(d,p) | CPCM | DCM | D-Space |
| CAM-B3LYP | 6-311(d,p) | CPCM | DCM | D-Space |
| CAM-B3LYP | 6-311+(d,p) | CPCM | DCM | D-Space |
| CAM-B3LYP | 6-311++(d,p) | CPCM | DCM | D-Space |
| CAM-B3LYP | cc-pV++(T+d) | CPCM | DCM | D-Space |
LC-BLYP Functional
| Functional | Basis set | Solvent model | Solvent | Log files |
| LC-BLYP | 6-31(d,p) | CPCM | TFE | D-Space |
| LC-BLYP | 6-31+(d,p) | CPCM | TFE | D-Space |
| LC-BLYP | 6-31++(d,p) | CPCM | TFE | D-Space |
| LC-BLYP | 6-311(d,p) | CPCM | TFE | D-Space |
| LC-BLYP | 6-311+(d,p) | CPCM | TFE | D-Space |
| LC-BLYP | 6-311++(d,p) | CPCM | TFE | D-Space |
| Functional | Basis set | Solvent model | Solvent | Log files |
| LC-BLYP | 6-31(d,p) | CPCM | DCM | D-Space |
| LC-BLYP | 6-31+(d,p) | CPCM | DCM | D-Space |
| LC-BLYP | 6-31++(d,p) | CPCM | DCM | D-Space |
| LC-BLYP | 6-311(d,p) | CPCM | DCM | D-Space |
| LC-BLYP | 6-311+(d,p) | CPCM | DCM | D-Space |
| LC-BLYP | 6-311++(d,p) | CPCM | DCM | D-Space |
M06 Functional
| Functional | Basis set | Solvent model | Solvent | Log files |
| M06 | 6-31(d,p) | CPCM | TFE | D-Space |
| M06 | 6-31+(d,p) | CPCM | TFE | D-Space |
| M06 | 6-31++(d,p) | CPCM | TFE | D-Space |
| M06 | 6-311(d,p) | CPCM | TFE | D-Space |
| M06 | 6-311+(d,p) | CPCM | TFE | D-Space |
| M06 | 6-311++(d,p) | CPCM | TFE | D-Space |
| Functional | Basis set | Solvent model | Solvent | Log files |
| M06 | 6-31(d,p) | CPCM | DCM | D-Space |
| M06 | 6-31+(d,p) | CPCM | DCM | D-Space |
| M06 | 6-31++(d,p) | CPCM | DCM | D-Space |
| M06 | 6-311(d,p) | CPCM | DCM | D-Space |
| M06 | 6-311+(d,p) | CPCM | DCM | D-Space |
| M06 | 6-311++(d,p) | CPCM | DCM | D-Space |
| M06 | cc-pV++(T+d) | CPCM | DCM | D-Space |
M062X Functional
| Functional | Basis set | Solvent model | Solvent | Log files |
| M062X | 6-31(d,p) | CPCM | TFE | D-Space |
| M062X | 6-31+(d,p) | CPCM | TFE | D-Space |
| M062X | 6-31++(d,p) | CPCM | TFE | D-Space |
| M062X | 6-311(d,p) | CPCM | TFE | D-Space |
| M062X | 6-311+(d,p) | CPCM | TFE | D-Space |
| M062X | 6-311++(d,p) | CPCM | TFE | D-Space |
| M062X | cc-pV++(T+d) | CPCM | TFE | D-Space |
| Functional | Basis set | Solvent model | Solvent | Log files |
| M062X | 6-31(d,p) | CPCM | DCM | D-Space |
| M062X | 6-31+(d,p) | CPCM | DCM | D-Space |
| M062X | 6-31++(d,p) | CPCM | DCM | D-Space |
| M062X | 6-311(d,p) | CPCM | DCM | D-Space |
| M062X | 6-311+(d,p) | CPCM | DCM | D-Space |
| M062X | 6-311++(d,p) | CPCM | DCM | D-Space |
| M062X | cc-pV++(T+d) | CPCM | DCM | D-Space |
wB97XD Functional
| Functional | Basis set | Solvent model | Solvent | Log files |
| wB97XD | 6-31(d,p) | CPCM | TFE | D-Space |
| wB97XD | 6-31+(d,p) | CPCM | TFE | D-Space |
| wB97XD | 6-31++(d,p) | CPCM | TFE | D-Space |
| wB97XD | 6-311(d,p) | CPCM | TFE | D-Space |
| wB97XD | 6-311+(d,p) | CPCM | TFE | D-Space |
| wB97XD | 6-311++(d,p) | CPCM | TFE | D-Space |
| Functional | Basis set | Solvent model | Solvent | Log files |
| wB97XD | 6-31(d,p) | CPCM | DCM | D-Space |
| wB97XD | 6-31+(d,p) | CPCM | DCM | D-Space |
| wB97XD | 6-31++(d,p) | CPCM | DCM | D-Space |
| wB97XD | 6-311(d,p) | CPCM | DCM | D-Space |
| wB97XD | 6-311+(d,p) | CPCM | DCM | D-Space |
| wB97XD | 6-311++(d,p) | CPCM | DCM | D-Space |
| wB97XD | cc-pV++(T+d) | CPCM | DCM | D-Space |
Specific Rotation Calculation
| Functional | Basis set | Solvent model | Solvent | Log files | Calc. Specific Rotation (deg) | Expt. Specific Rotation (deg) |
| M062X | 6-311++G(d,p) | CPCM | MeOH | log.file | +228.90 | +381[2] |
References
- ↑ J. Coetzer, Acta Cryst., 1974, B30, 2254-2256. DOI:10.1107/S0567740874006881
- ↑ G. Bringmann, G. Lang, S. Steffens and K. Schaumann, Journal of Natural Products, 2004, 67, 311-315.DOI:10.1021/np034015x