Spektraris NMR
Withangulatin H
Common Name: Withangulatin H
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O9/c1-14-9-21(37-23(32)15(14)2)26(5,33)29(35)20(31)13-27(34)18-11-22-28(38-22)12-16(36-6)10-19(30)25(28,4)17(18)7-8-24(27,29)3/h16-18,20-22,31,33-35H,7-13H2,1-6H3/t16-,17-,18+,20-,21+,22+,24-,25-,26-,27+,28+,29-/m0/s1
InChIKey: InChIKey=NOHSWOPJQMNCOF-KTIQDBGTSA-N
Formula: C29H42O9
Molecular Weight: 534.639497
Exact Mass: 534.282883
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Damu, A.G., Kuo, P.C., Su, C.R., Kuo, T.H., Chen, T.H., Bastow, K.F., Lee, K.H., Wu, T.S. J Nat Prod (2007) 70, 1146-52
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) | 209.9 |
| 2 (CH2) | 41.4 |
| 3 (CH) | 78 |
| 4 (CH2) | 37.1 |
| 5 (C) | 65.4 |
| 6 (CH) | 60.2 |
| 7 (CH2) | 26.9 |
| 8 (CH) | 33.2 |
| 9 (CH) | 35.3 |
| 10 (C) | 51.3 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 30.5 |
| 13 (C) | 55.2 |
| 14 (C) | 81.9 |
| 15 (CH2) | 37.2 |
| 16 (CH) | 75.1 |
| 17 (C) | 88.5 |
| 18 (CH3) | 21 |
| 19 (CH3) | 15.3 |
| 20 (C) | 79.5 |
| 21 (CH3) | 20.4 |
| 22 (CH) | 81.8 |
| 23 (CH2) | 35.4 |
| 24 (C) | 151.2 |
| 25 (C) | 121.7 |
| 26 (C) | 167.1 |
| 27 (CH3) | 12.7 |
| 28 (CH3) | 20.4 |
| 3a (CH3) | 56.9 |
