Spektraris NMR
Withagenins B
Common Name: Withagenins B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H42O5/c1-14-10-23(33-26(32)15(14)2)16(3)19-6-7-20-25-21(8-9-27(19,20)4)28(5)17(12-22(25)30)11-18(29)13-24(28)31/h12,16,18-25,29-31H,6-11,13H2,1-5H3/t16-,18+,19+,20-,21-,22+,23+,24-,25-,27+,28-/m0/s1
InChIKey: InChIKey=UYWVGWCAWOZFDB-CGRVPVJYSA-N
Formula: C28H42O5
Molecular Weight: 458.631141
Exact Mass: 458.303224
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Matsuda, H., Murakami, T., Kishi, A., Yoshikawa, M. Bioorg Med Chem (2001) 9, 1499
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 (CH) | 72.8 |
| 2 (CH2) | 38.1 |
| 3 (CH) | 64.9 |
| 4 (CH2) | 41.4 |
| 5 (C) | 143 |
| 6 (CH) | 127.2 |
| 7 (CH) | 64.8 |
| 8 (CH) | 37.4 |
| 9 (CH) | 41.3 |
| 10 (C) | 42.6 |
| 11 (CH2) | 20.1 |
| 12 (CH2) | 38.8 |
| 13 (C) | 42.9 |
| 14 (CH) | 49.3 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 24.2 |
| 17 (CH) | 52 |
| 18 (CH3) | 11.5 |
| 19 (CH3) | 13.6 |
| 20 (CH) | 39 |
| 21 (CH3) | 20.6 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 33.6 |
| 24 (C) | 149 |
| 25 (C) | 122 |
| 26 (C) | 166.2 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.7 |
