Spektraris NMR
Withangulatin B
Common Name: Withangulatin B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O9/c1-13-10-20(36-22(32)14(13)2)25(5,33)26(34)12-19(31)27(35)16-11-21-28(37-21)18(30)7-6-17(29)24(28,4)15(16)8-9-23(26,27)3/h6-7,15-16,18-21,30-31,33-35H,8-12H2,1-5H3/t15-,16+,18-,19-,20+,21+,23+,24-,25-,26-,27-,28+/m0/s1
InChIKey: InChIKey=SPWPBRRAOLCYQT-BXPAMZKMSA-N
Formula: C28H38O9
Molecular Weight: 518.596998
Exact Mass: 518.251583
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) | 201.6 |
| 2 (CH) | 133 |
| 3 (CH) | 141.2 |
| 4 (CH) | 70.3 |
| 5 (C) | 64 |
| 6 (CH) | 62.9 |
| 7 (CH2) | 29.6 |
| 8 (CH) | 32.3 |
| 9 (CH) | 36.6 |
| 10 (C) | 47.7 |
| 11 (CH2) | 21.4 |
| 12 (CH2) | 34.1 |
| 13 (C) | 54.5 |
| 14 (C) | 81.7 |
| 15 (CH) | 77.4 |
| 16 (CH2) | 37.9 |
| 17 (C) | 87.6 |
| 18 (CH3) | 19.6 |
| 19 (CH3) | 16.7 |
| 20 (C) | 79 |
| 21 (CH3) | 20.6 |
| 22 (CH) | 79.4 |
| 23 (CH2) | 34.3 |
| 24 (C) | 150.5 |
| 25 (C) | 121.4 |
| 26 (C) | 165.7 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.6 |
