Spektraris NMR
withanolide A
Common Name: withanolide A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O6/c1-14-13-20(33-24(30)15(14)2)27(5,31)18-9-8-16-21-17(10-12-25(16,18)3)26(4)19(29)7-6-11-28(26,32)23-22(21)34-23/h6-7,16-18,20-23,31-32H,8-13H2,1-5H3/t16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKey: InChIKey=DXWHOKCXBGLTMQ-SFQAJKIESA-N
Formula: C28H38O6
Molecular Weight: 470.598783
Exact Mass: 470.266839
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Vankar, P.S., Srivastava, J., Molcanov, K., Kojic-Prodic, B. Phytochemistry Lett (2009) 2, 67-71
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) | 203.5 |
| 2 (CH) | 128.7 |
| 3 (CH) | 145.3 |
| 4 (CH2) | 31.2 |
| 5 (C) | 72.4 |
| 6 (CH) | 67.6 |
| 7 (CH) | 50.4 |
| 8 (CH) | 26.8 |
| 9 (CH) | 25.5 |
| 10 (C) | 56.4 |
| 11 (CH2) | 23 |
| 12 (CH2) | 33 |
| 13 (C) | 36.1 |
| 14 (CH) | 46.3 |
| 15 (CH2) | 23.7 |
| 16 (CH2) | 14.7 |
| 17 (CH) | 50.6 |
| 18 (CH3) | 20.3 |
| 19 (CH3) | 9.3 |
| 20 (C) | 74.5 |
| 21 (CH3) | 20.4 |
| 22 (CH) | 86.9 |
| 23 (CH2) | 31.5 |
| 24 (C) | 149.6 |
| 25 (C) | 121.7 |
| 26 (C) | 171 |
| 27 (CH3) | 11.4 |
| 28 (CH3) | 16 |
