Spektraris NMR
(20S,22R)-4b ,27-Diacetoxy-3a ,6a -epoxy-5b -hydroxy-1-oxowitha-24-enolide
Common Name: (20S,22R)-4b ,27-Diacetoxy-3a ,6a -epoxy-5b -hydroxy-1-oxowitha-24-enolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H44O9/c1-15-11-24(41-29(36)20(15)14-38-17(3)33)16(2)21-7-8-22-19-12-27-32(37)28(39-18(4)34)25(40-27)13-26(35)31(32,6)23(19)9-10-30(21,22)5/h16,19,21-25,27-28,37H,7-14H2,1-6H3/t16-,19-,21+,22-,23-,24+,25+,27-,28-,30+,31-,32-/m0/s1
InChIKey: InChIKey=ZUNLCKHDOYAVFG-KPSZTDACSA-N
Formula: C32H44O9
Molecular Weight: 572.687586
Exact Mass: 572.298533
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Zhao, J., Nakamura, N., Hattori, M., Kuboyama, T., Tohda, C., Komatsu, K. Chem Pharm Bull (2002) 50, 760-5
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) | 208.7 |
| 2 (CH2) | 42 |
| 3 (CH) | 71.1 |
| 4 (CH) | 80.4 |
| 5 (C) | 75.9 |
| 6 (CH) | 77.2 |
| 7 (CH2) | 31.8 |
| 8 (CH) | 30.6 |
| 9 (CH) | 41 |
| 10 (C) | 55.5 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 39.2 |
| 13 (C) | 42.8 |
| 14 (CH) | 57.8 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 27.4 |
| 17 (CH) | 51.7 |
| 18 (CH3) | 11.7 |
| 19 (CH3) | 14.6 |
| 20 (CH) | 38.9 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.2 |
| 23 (CH2) | 30.1 |
| 24 (C) | 157 |
| 25 (C) | 121.9 |
| 26 (C) | 165.3 |
| 27 (CH2) | 58 |
| 28 (CH3) | 20.7 |
| 4a (C) | 170.9 |
| 4b (CH3) | 20.9 |
| 27a (C) | 172.4 |
| 27b (CH3) | 20.6 |
