Spektraris NMR
Nigellamine A3
Common Name: Nigellamine A3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H48N2O7/c1-6-7-8-13-33(41)44-24-38-17-16-29(25(2)3)34(38)30(45-35(42)27-11-9-18-39-22-27)21-37(5)31(47-37)15-14-26(4)20-32(38)46-36(43)28-12-10-19-40-23-28/h9-12,18-20,22-23,30-32,34H,6-8,13-17,21,24H2,1-5H3/b26-20+/t30-,31-,32+,34-,37+,38+/m1/s1
InChIKey: InChIKey=JGXMTDDFGOABOH-RNBDTYCPSA-N
Formula: C38H48N2O7
Molecular Weight: 644.798441
Exact Mass: 644.346152
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Morikawa, T., Xu, F., Ninomiya, K., Matsuda, H., Yoshikawa, M. Chem Pharm Bull (2004) 52, 494-7
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Dolabellanes; 13 C Spectrum from Naproc 13: José Luis López-Pérez, Roberto Therón, Esther del Olmo, David Díaz: NAPROC-13: a database for the dereplication of natural product mixtures in bioassay-guided protocols. Bioinformatics 23(23):3256-3257 (2007)
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 1 (C) | 56.1 |
| 2 (CH) | 73.5 |
| 3 (CH) | 123.4 |
| 4 (C) | 140.2 |
| 5 (CH2) | 37.9 |
| 6 (CH2) | 22.7 |
| 7 (CH) | 65.2 |
| 8 (C) | 58.6 |
| 9 (CH2) | 41.8 |
| 10 (CH) | 75.3 |
| 11 (CH) | 47.7 |
| 12 (C) | 135.7 |
| 13 (CH2) | 28 |
| 14 (CH2) | 31.1 |
| 15 (CH2) | 66.3 |
| 16 (CH3) | 16.4 |
| 17 (CH3) | 18.4 |
| 18 (C) | 127.2 |
| 19 (CH3) | 22.5 |
| 20 (CH3) | 21.8 |
| 2a (C) | 164.9 |
| 2b (C) | 126.3 |
| 2c (CH) | 150.8 |
| 2d (CH) | 153.6 |
| 2e (CH) | 123.3 |
| 2f (CH) | 137 |
| 10a (C) | 164.4 |
| 10b (C) | 125.8 |
| 10c (CH) | 151 |
| 10d (CH) | 153.7 |
| 10e (CH) | 123.5 |
| 10f (CH) | 137.1 |
| 15a (C) | 173.8 |
| 15b (CH2) | 34.6 |
| 15c (CH2) | 24.8 |
| 15d (CH2) | 31.4 |
| 15e (CH2) | 22.3 |
| 15f (CH3) | 13.9 |
