Spektraris NMR
Nigellamine A5
Common Name: Nigellamine A5
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H44N2O7/c1-26(2)31-16-17-40(25-46-35(43)21-28-10-6-5-7-11-28)34(48-38(45)30-13-9-19-42-24-30)20-27(3)14-15-33-39(4,49-33)22-32(36(31)40)47-37(44)29-12-8-18-41-23-29/h5-13,18-20,23-24,32-34,36H,14-17,21-22,25H2,1-4H3/b27-20+/t32-,33-,34+,36-,39+,40+/m1/s1
InChIKey: InChIKey=ISDXMFLGMQJRBT-YOJNSCNXSA-N
Formula: C40H44N2O7
Molecular Weight: 664.78815
Exact Mass: 664.314852
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) | 123.3 |
| 4 (C) | 140.2 |
| 5 (CH2) | 37.8 |
| 6 (CH2) | 22.6 |
| 7 (CH) | 65.1 |
| 8 (C) | 58.5 |
| 9 (CH2) | 41.8 |
| 10 (CH) | 75.3 |
| 11 (CH) | 47.7 |
| 12 (C) | 135.7 |
| 13 (CH2) | 28 |
| 14 (CH2) | 31.2 |
| 15 (CH2) | 67.1 |
| 16 (CH3) | 16.4 |
| 17 (CH3) | 18.4 |
| 18 (C) | 127.3 |
| 19 (CH3) | 22.5 |
| 20 (CH3) | 21.8 |
| 2a (C) | 164.9 |
| 2b (C) | 126.2 |
| 2c (CH) | 151 |
| 2d (CH) | 153.6 |
| 2e (CH) | 123.4 |
| 2f (CH) | 137 |
| 10a (C) | 164.3 |
| 10b (C) | 125.8 |
| 10c (CH) | 150.8 |
| 10d (CH) | 153.7 |
| 10e (CH) | 123.5 |
| 10f (CH) | 137.1 |
| 15a (C) | 171.8 |
| 15b (CH2) | 41.4 |
| 15c (C) | 133.6 |
| 15d (CH) | 129.1 |
| 15e (CH) | 128.6 |
| 15f (CH) | 127.3 |
| 15g (CH) | 128.6 |
| 15h (CH) | 129.1 |
