Spektraris NMR
Withangulatin E
Common Name: Withangulatin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O8/c1-15-13-21(36-23(31)16(15)2)26(5,32)28(34)12-11-27(33)18-14-22-29(37-22)20(35-6)8-7-19(30)25(29,4)17(18)9-10-24(27,28)3/h17-18,20-22,32-34H,7-14H2,1-6H3/t17-,18+,20-,21+,22+,24-,25-,26-,27+,28-,29+/m0/s1
InChIKey: InChIKey=RVCHUXQIKHDNFT-MTFPZNCHSA-N
Formula: C29H42O8
Molecular Weight: 518.640092
Exact Mass: 518.287968
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) | 210.7 |
| 2 (CH2) | 33.5 |
| 3 (CH2) | 26.1 |
| 4 (CH) | 72.4 |
| 5 (C) | 62.1 |
| 6 (CH) | 61.7 |
| 7 (CH2) | 29.4 |
| 8 (CH) | 32.2 |
| 9 (CH) | 36.4 |
| 10 (C) | 52.2 |
| 11 (CH2) | 21.3 |
| 12 (CH2) | 37.8 |
| 13 (C) | 54.6 |
| 14 (C) | 81.6 |
| 15 (CH2) | 35.2 |
| 16 (CH2) | 42.6 |
| 17 (C) | 87.6 |
| 18 (CH3) | 19.6 |
| 19 (CH3) | 12.7 |
| 20 (C) | 79 |
| 21 (CH3) | 20.2 |
| 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 |
| 4a (CH3) | 55.9 |
