Spektraris NMR
5b ,6b -epoxy-4b ,17a,27-trihydroxy-1-oxowitha-2,24-dienolide
Common Name: 5b ,6b -epoxy-4b ,17a,27-trihydroxy-1-oxowitha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O8/c1-14-11-21(35-23(32)16(14)13-29)26(4,33)27(34)10-8-17-15-12-22-28(36-22)20(31)6-5-19(30)25(28,3)18(15)7-9-24(17,27)2/h5-6,15,17-18,20-22,29,31,33-34H,7-13H2,1-4H3/t15-,17-,18-,20-,21+,22-,24-,25-,26-,27+,28-/m0/s1
InChIKey: InChIKey=PVHJSYUTNBEXOR-BJBHXIDUSA-N
Formula: C28H38O8
Molecular Weight: 502.597593
Exact Mass: 502.256668
NMR Solvent: CDCl3
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) | 202.2 |
| 2 (CH) | 141.9 |
| 3 (CH) | 132.1 |
| 4 (CH) | 69.8 |
| 5 (C) | 63.7 |
| 6 (CH) | 62.6 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 42.5 |
| 9 (CH) | 50.2 |
| 10 (C) | 47.5 |
| 11 (CH2) | 22 |
| 12 (CH2) | 23 |
| 13 (C) | 47.8 |
| 14 (CH) | 43.7 |
| 15 (CH2) | 31.8 |
| 16 (CH2) | 36.3 |
| 17 (C) | 84.8 |
| 18 (CH3) | 14.6 |
| 19 (CH3) | 9.4 |
| 20 (C) | 30.1 |
| 21 (CH3) | 17.4 |
| 22 (CH) | 79.1 |
| 23 (CH2) | 32.9 |
| 24 (C) | 153.9 |
| 25 (C) | 125.2 |
| 26 (C) | 166.9 |
| 27 (CH2) | 57.4 |
| 28 (CH3) | 19.9 |
