Spektraris NMR
6a,7a-epoxy-3b ,5a,20b -trihydroxy-1-oxowitha-24-enolide
Common Name: 6a,7a-epoxy-3b ,5a,20b -trihydroxy-1-oxowitha-24-enolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O7/c1-13-10-20(34-24(31)14(13)2)27(5,32)18-7-6-16-21-17(8-9-25(16,18)3)26(4)19(30)11-15(29)12-28(26,33)23-22(21)35-23/h15-18,20-23,29,32-33H,6-12H2,1-5H3/t15-,16-,17-,18-,20+,21-,22-,23-,25-,26-,27+,28-/m0/s1
InChIKey: InChIKey=CXUVHKHTRCESOJ-YHYSGPNESA-N
Formula: C28H40O7
Molecular Weight: 488.61407
Exact Mass: 488.277404
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Choudhary, M.I., Yousuf, S., Nawaz, S.A., Ahmed, S., Atta ur, R. Chem Pharm Bull (2004) 52, 1358-61
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) | 210.8 |
| 2 (CH2) | 45.5 |
| 3 (CH) | 73.8 |
| 4 (CH2) | 41.2 |
| 5 (C) | 73.4 |
| 6 (CH) | 57.4 |
| 7 (CH) | 57.1 |
| 8 (CH) | 36.6 |
| 9 (CH) | 36.2 |
| 10 (C) | 54.3 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 39.3 |
| 13 (C) | 44.8 |
| 14 (CH) | 55.6 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 25.5 |
| 17 (CH) | 53 |
| 18 (CH3) | 14.4 |
| 19 (CH3) | 16.6 |
| 20 (C) | 76.2 |
| 21 (CH3) | 20.4 |
| 22 (CH) | 82.9 |
| 23 (CH2) | 32.7 |
| 24 (C) | 152.2 |
| 25 (C) | 122.5 |
| 26 (C) | 168.9 |
| 27 (CH3) | 12.35 |
| 28 (CH3) | 20.8 |
