Spektraris NMR
coagulanolide
Common Name: coagulanolide
Synonyms: coagulanolide
CAS Registry Number:
InChI: InChI=1S/C28H38O7/c1-15-13-22(35-23(31)16(15)2)26(5,32)27(33)14-21(30)28(34)19-10-9-17-7-6-8-20(29)25(17,4)18(19)11-12-24(27,28)3/h6,8-9,18-19,21-22,30,32-34H,7,10-14H2,1-5H3/t18-,19+,21-,22+,24+,25-,26-,27-,28-/m0/s1
InChIKey: InChIKey=XAEUKOBJPRGERY-VLXOZLMASA-N
Formula: C28H38O7
Molecular Weight: 486.598188
Exact Mass: 486.261754
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Abdeljebbar, L.H., Humam, M., Christen, P., Jeannerat, D., Vitorge, B., Amzazi, S., Benjouad, A., Hostettmann, K., Bekkouche, K. Helv Chim Acta (2007) 90, 346-52
Species:
Notes: Family : Steroids, Type : Ergostanes, Group : Withanolides; 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) | 203.1 |
| 2 (CH) | 127 |
| 3 (CH) | 146.4 |
| 4 (CH2) | 32.9 |
| 5 (C) | 135.1 |
| 6 (CH) | 125.1 |
| 7 (CH2) | 25.5 |
| 8 (CH) | 32.9 |
| 9 (CH) | 35.2 |
| 10 (C) | 50.3 |
| 11 (CH2) | 22.7 |
| 12 (CH2) | 31.7 |
| 13 (C) | 53.1 |
| 14 (C) | 82.1 |
| 15 (CH) | 74.5 |
| 16 (CH2) | 46.4 |
| 17 (C) | 88 |
| 18 (CH3) | 20 |
| 19 (CH3) | 18.2 |
| 20 (C) | 78.2 |
| 21 (CH3) | 19.4 |
| 22 (CH) | 80.9 |
| 23 (CH2) | 34.3 |
| 24 (C) | 150.7 |
| 25 (C) | 120.2 |
| 26 (C) | 165.9 |
| 27 (CH3) | 20.2 |
| 28 (CH3) | 12.1 |
