Spektraris NMR
Withanolide J
Common Name: Withanolide J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-16-15-22(34-23(30)17(16)2)26(5,31)28(33)14-13-27(32)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6,8-9,19-20,22,31-33H,7,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26-,27+,28+/m0/s1
InChIKey: InChIKey=GQHHHBATDOXAEP-WEJNEFSASA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
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) | 204.1 |
| 2 (CH) | 127.4 |
| 3 (CH) | 146.8 |
| 4 (CH2) | 33.3 |
| 5 (C) | 135.8 |
| 6 (CH) | 124.8 |
| 7 (CH2) | 24.8 |
| 8 (CH) | 35.9 |
| 9 (CH) | 36.2 |
| 10 (C) | 51.5 |
| 11 (CH2) | 22.2 |
| 12 (CH2) | 27.1 |
| 13 (C) | 50.6 |
| 14 (C) | 85.3 |
| 15 (CH2) | 32.9 |
| 16 (CH2) | 33.6 |
| 17 (C) | 87.8 |
| 18 (CH3) | 18.3 |
| 19 (CH3) | 18.7 |
| 20 (C) | 77 |
| 21 (CH3) | 19.7 |
| 22 (CH) | 80.1 |
| 23 (CH2) | 31.6 |
| 24 (C) | 151.1 |
| 25 (C) | 120.3 |
| 26 (C) | 166.4 |
| 27 (CH3) | 20.2 |
| 28 (CH3) | 12.1 |
