Spektraris NMR
Withangulatin C
Common Name: Withangulatin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O9/c1-14-11-20(37-23(32)15(14)2)26(5,33)27(34)13-22(36-6)28(35)17-12-21-29(38-21)19(31)8-7-18(30)25(29,4)16(17)9-10-24(27,28)3/h16-17,19-22,31,33-35H,7-13H2,1-6H3/t16-,17+,19-,20+,21+,22-,24+,25-,26-,27-,28-,29+/m0/s1
InChIKey: InChIKey=HHRFLEWOTNKYIA-PSVFIAKZSA-N
Formula: C29H42O9
Molecular Weight: 534.639497
Exact Mass: 534.282883
NMR Solvent: CDCl3
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) | 209.6 |
| 2 (CH2) | 33.8 |
| 3 (CH2) | 25.7 |
| 4 (CH) | 75.6 |
| 5 (C) | 64.8 |
| 6 (CH) | 60.4 |
| 7 (CH2) | 29.3 |
| 8 (CH) | 32.2 |
| 9 (CH) | 35.7 |
| 10 (C) | 50.3 |
| 11 (CH2) | 20.9 |
| 12 (CH2) | 37.8 |
| 13 (C) | 54.5 |
| 14 (C) | 81.6 |
| 15 (CH) | 77.4 |
| 16 (CH2) | 40 |
| 17 (C) | 87.6 |
| 18 (CH3) | 19.6 |
| 19 (CH3) | 14.8 |
| 20 (C) | 79 |
| 21 (CH3) | 20.1 |
| 22 (CH) | 79.5 |
| 23 (CH2) | 34.2 |
| 24 (C) | 150.6 |
| 25 (C) | 121.4 |
| 26 (C) | 165.8 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.6 |
| 15a (CH3) | 56.7 |
