Spektraris NMR
Withagenins A
Common Name: Withagenins A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H42O7/c1-13-9-20(34-25(32)16(13)12-29)14(2)17-5-6-18-22-19(7-8-26(17,18)3)27(4)21(31)10-15(30)11-28(27,33)24-23(22)35-24/h14-15,17-24,29-31,33H,5-12H2,1-4H3/t14-,15-,17+,18-,19-,20+,21-,22-,23-,24-,26+,27-,28-/m0/s1
InChIKey: InChIKey=ODDVRQILILRIDU-VMKBHCCJSA-N
Formula: C28H42O7
Molecular Weight: 490.629951
Exact Mass: 490.293054
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) | 72.9 |
| 2 (CH2) | 38.7 |
| 3 (CH) | 63.8 |
| 4 (CH2) | 41.2 |
| 5 (C) | 73.9 |
| 6 (CH) | 58 |
| 7 (CH) | 57.8 |
| 8 (CH) | 35.8 |
| 9 (CH) | 34.9 |
| 10 (C) | 39.4 |
| 11 (CH2) | 20.2 |
| 12 (CH2) | 39.9 |
| 13 (C) | 44 |
| 14 (CH) | 51.2 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 23.4 |
| 17 (CH) | 51.7 |
| 18 (CH3) | 12 |
| 19 (CH3) | 16.1 |
| 20 (CH) | 38.9 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.7 |
| 23 (CH2) | 29.8 |
| 24 (C) | 152.8 |
| 25 (C) | 125.7 |
| 26 (C) | 167 |
| 27 (CH2) | 57.5 |
| 28 (CH3) | 20 |
