Spektraris NMR
17b-hydroxy-14a, 20a-epoxy-1-oxo-(22R)-witha-3,5,24-trienolide
Common Name: 17b-hydroxy-14a, 20a-epoxy-1-oxo-(22R)-witha-3,5,24-trienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H36O5/c1-16-15-22(32-23(30)17(16)2)26(5)28(31)14-13-27(33-26)20-10-9-18-7-6-8-21(29)25(18,4)19(20)11-12-24(27,28)3/h6-7,9,19-20,22,31H,8,10-15H2,1-5H3/t19-,20+,22+,24-,25-,26+,27+,28-/m0/s1
InChIKey: InChIKey=KOYNICXFSFFIPU-NIPFBDEWSA-N
Formula: C28H36O5
Molecular Weight: 452.583497
Exact Mass: 452.256274
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - ur-Rahman, A., Dur e, S., Naz, A., Choudhary, M.I. Phytochemistry (2003) 63, 387-90
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) | 211 |
| 2 (CH2) | 39.6 |
| 3 (CH) | 129.3 |
| 4 (CH) | 127.3 |
| 5 (C) | 136.6 |
| 6 (CH) | 121 |
| 7 (CH2) | 33.9 |
| 8 (CH) | 36.6 |
| 9 (CH) | 36.2 |
| 10 (C) | 52.3 |
| 11 (CH2) | 22.1 |
| 12 (CH2) | 26.4 |
| 13 (C) | 54.3 |
| 14 (C) | 88 |
| 15 (CH2) | 30.8 |
| 16 (CH2) | 33.6 |
| 17 (C) | 78.5 |
| 18 (CH3) | 17.3 |
| 19 (CH3) | 20.3 |
| 20 (C) | 84 |
| 21 (CH3) | 17.7 |
| 22 (CH) | 81.4 |
| 23 (CH2) | 33.7 |
| 24 (C) | 150.5 |
| 25 (C) | 121 |
| 26 (C) | 165.7 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20 |
