Spektraris NMR
20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Common Name: 20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
Synonyms: 20beta-Hydroxy-1-oxo-(22R)-witha-2,5,24-trienolide
CAS Registry Number:
InChI: InChI=1S/C28H38O4/c1-16-15-24(32-25(30)17(16)2)28(5,31)22-12-11-20-19-10-9-18-7-6-8-23(29)27(18,4)21(19)13-14-26(20,22)3/h6,8-9,19-22,24,31H,7,10-15H2,1-5H3/t19-,20-,21-,22-,24+,26-,27-,28+/m0/s1
InChIKey: InChIKey=VOFPJACKXWOYES-ZJOYFJNASA-N
Formula: C28H38O4
Molecular Weight: 438.599973
Exact Mass: 438.27701
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) | 204.5 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.2 |
| 4 (CH2) | 33.4 |
| 5 (C) | 135.9 |
| 6 (CH) | 124.7 |
| 7 (CH2) | 31.6 |
| 8 (CH) | 39.7 |
| 9 (CH) | 40.1 |
| 10 (C) | 50.1 |
| 11 (CH2) | 21.9 |
| 12 (CH2) | 23.4 |
| 13 (C) | 49.6 |
| 14 (CH) | 54.7 |
| 15 (CH2) | 29.6 |
| 16 (CH2) | 42.9 |
| 17 (CH) | 56.6 |
| 18 (CH3) | 13.6 |
| 19 (CH3) | 18.9 |
| 20 (C) | 75.2 |
| 21 (CH3) | 20.5 |
| 22 (CH) | 81 |
| 23 (CH2) | 30.6 |
| 24 (C) | 149 |
| 25 (C) | 122 |
| 26 (C) | 166.2 |
| 27 (CH3) | 12.7 |
| 28 (CH3) | 21.7 |
