Spektraris NMR
17a-hydroxy-5~.6/3epoxy-1-oxo-22R-witha-2,24-dienolide
Common Name: 17a-hydroxy-5~.6/3epoxy-1-oxo-22R-witha-2,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H38O5/c1-15-13-21(32-24(30)16(15)2)17(3)27(31)12-9-19-18-14-23-28(33-23)10-6-7-22(29)26(28,5)20(18)8-11-25(19,27)4/h6-7,17-21,23,31H,8-14H2,1-5H3/t17-,18+,19+,20+,21-,23-,25+,26+,27+,28-/m1/s1
InChIKey: InChIKey=VAPIOEVNHJBIKG-FNMGNDPVSA-N
Formula: C28H38O5
Molecular Weight: 454.599378
Exact Mass: 454.271924
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lavie, D., Gottlieb, H.E., Pestchanker, M.J., Giordano, O.S. Phytochemistry (1986) 25, 1765-6
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) | 203.63 |
| 2 (CH) | 129.25 |
| 3 (CH) | 144.58 |
| 4 (CH2) | 33 |
| 5 (C) | 61.99 |
| 6 (CH) | 63.31 |
| 7 (CH2) | 31.21 |
| 8 (CH) | 30.16 |
| 9 (CH) | 44.37 |
| 10 (C) | 47.9 |
| 11 (CH2) | 23.45 |
| 12 (CH2) | 32.18 |
| 13 (C) | 48.4 |
| 14 (CH) | 50.07 |
| 15 (CH2) | 23.57 |
| 16 (CH2) | 36.38 |
| 17 (C) | 85.05 |
| 18 (CH3) | 14.82 |
| 19 (CH3) | 15.05 |
| 20 (CH) | 42.71 |
| 21 (CH3) | 9.39 |
| 22 (CH) | 78.76 |
| 23 (CH2) | 32.74 |
| 24 (C) | 130.36 |
| 25 (C) | 121.44 |
| 26 (C) | 167.13 |
| 27 (CH3) | 12.33 |
| 28 (CH3) | 20.46 |
