Spektraris NMR
Withanoside I
Common Name: Withanoside I
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H52O11/c1-14-10-21(43-30(40)15(14)2)16(3)18-6-7-19-24-20(8-9-32(18,19)4)33(5)23(36)11-17(12-34(33,41)29-28(24)45-29)42-31-27(39)26(38)25(37)22(13-35)44-31/h16-29,31,35-39,41H,6-13H2,1-5H3/t16-,17-,18+,19-,20-,21+,22+,23-,24-,25+,26-,27+,28-,29-,31+,32+,33-,34-/m0/s1
InChIKey: InChIKey=ICLOJOVMWXAYEI-NIIDGZEBSA-N
Formula: C34H52O11
Molecular Weight: 636.771394
Exact Mass: 636.350963
NMR Solvent: C5D5N
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) | 73.3 |
| 2 (CH2) | 38.1 |
| 3 (CH) | 71.7 |
| 4 (CH2) | 39.4 |
| 5 (C) | 74.3 |
| 6 (CH) | 57.8 |
| 7 (CH) | 56.2 |
| 8 (CH) | 36.4 |
| 9 (CH) | 35.4 |
| 10 (C) | 40.6 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 40 |
| 13 (C) | 44 |
| 14 (CH) | 51.5 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 23.6 |
| 17 (CH) | 52 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 16.3 |
| 20 (CH) | 39.3 |
| 21 (CH3) | 13.4 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 29.6 |
| 24 (C) | 149.7 |
| 25 (C) | 121.9 |
| 26 (C) | 166.6 |
| 27 (CH3) | 12.7 |
| 28 (CH3) | 20.1 |
| 1' (CH) | 102.8 |
| 2' (CH) | 75.3 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.7 |
| 5' (CH) | 78.3 |
| 6' (CH2) | 62.7 |
