Spektraris NMR
Ashwagandhanolide
Common Name: Ashwagandhanolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C56H78O12S/c1-27-21-41(67-49(63)33(27)25-57)29(3)35-9-11-37-31-23-47(55(65)45(61)15-13-43(59)53(55,7)39(31)17-19-51(35,37)5)69-48-24-32-38-12-10-36(30(4)42-22-28(2)34(26-58)50(64)68-42)52(38,6)20-18-40(32)54(8)44(60)14-16-46(62)56(48,54)66/h13-16,29-32,35-42,45-48,57-58,61-62,65-66H,9-12,17-26H2,1-8H3/t29-,30-,31-,32-,35+,36+,37-,38-,39-,40-,41+,42+,45-,46-,47-,48-,51+,52+,53-,54-,55+,56+/m0/s1
InChIKey: InChIKey=OCURLCGFNKYNMO-DHHZIUIOSA-N
Formula: C56H78O12S1
Molecular Weight: 975.279533
Exact Mass: 974.521399
NMR Solvent: CDDl3 + DMSO-d6
MHz:
Calibration:
NMR references: 13C - Subbaraju, G.V., Vanisree, M., Rao, C.V., Sivaramakrishna, C., Sridhar, P., Jayaprakasam, B., Nair, M.G. J Nat Prod (2006) 69, 1790-2
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) | 200.9 |
| 2 (CH) | 125.6 |
| 3 (CH) | 146.7 |
| 4 (CH) | 64.8 |
| 5 (C) | 78.8 |
| 6 (CH) | 51.7 |
| 7 (CH2) | 36.6 |
| 8 (CH) | 34.9 |
| 9 (CH) | 44.9 |
| 10 (C) | 56.3 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 38.5 |
| 13 (C) | 42.6 |
| 14 (CH) | 54.6 |
| 15 (CH2) | 23.4 |
| 16 (CH2) | 26.6 |
| 17 (CH) | 51 |
| 18 (CH3) | 11.6 |
| 19 (CH3) | 9.3 |
| 20 (CH) | 38.3 |
| 21 (CH3) | 12.8 |
| 22 (CH) | 77.4 |
| 23 (CH2) | 29.2 |
| 24 (C) | 153.6 |
| 25 (C) | 125.5 |
| 26 (C) | 165.3 |
| 27 (CH2) | 54.7 |
| 28 (CH3) | 19.8 |
| 1' (C) | 200.9 |
| 2' (CH) | 125.6 |
| 3' (CH) | 146.7 |
| 4' (CH) | 64.8 |
| 5' (C) | 78.8 |
| 6' (CH) | 51.7 |
| 7' (CH2) | 36.6 |
| 8' (CH) | 34.9 |
| 9' (CH) | 44.9 |
| 10' (C) | 56.3 |
| 11' (CH2) | 22.5 |
| 12' (CH2) | 38.5 |
| 13' (C) | 42.6 |
| 14' (CH) | 54.6 |
| 15' (CH2) | 23.4 |
| 16' (CH2) | 26.6 |
| 17' (CH) | 51 |
| 18' (CH3) | 11.6 |
| 19' (CH3) | 9.3 |
| 20' (CH) | 38.3 |
| 21' (CH3) | 12.8 |
| 22' (CH) | 77.4 |
| 23' (CH2) | 29.2 |
| 24' (C) | 153.6 |
| 25' (C) | 125.5 |
| 26' (C) | 165.3 |
| 27' (CH2) | 54.7 |
| 28' (CH3) | 19.8 |
