Spektraris NMR
Withanoside III
Common Name: Withanoside III
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H52O12/c1-14-9-21(44-30(41)17(14)12-35)15(2)18-5-6-19-24-20(7-8-32(18,19)3)33(4)23(37)10-16(11-34(33,42)29-28(24)46-29)43-31-27(40)26(39)25(38)22(13-36)45-31/h15-16,18-29,31,35-40,42H,5-13H2,1-4H3/t15-,16-,18+,19?,20-,21+,22+,23-,24-,25+,26-,27+,28-,29-,31+,32+,33-,34-/m0/s1
InChIKey: InChIKey=RRWWSMHWDKRGQC-MUDBZRFRSA-N
Formula: C34H52O12
Molecular Weight: 652.770799
Exact Mass: 652.345877
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) | 36.3 |
| 9 (CH) | 35.4 |
| 10 (C) | 40.6 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 39.9 |
| 13 (C) | 44 |
| 14 (CH) | 51.5 |
| 15 (CH2) | 27.4 |
| 16 (CH2) | 23.6 |
| 17 (CH) | 51.9 |
| 18 (CH3) | 12.1 |
| 19 (CH3) | 16.3 |
| 20 (CH) | 39.2 |
| 21 (CH3) | 13.4 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 30 |
| 24 (C) | 153.8 |
| 25 (C) | 127.4 |
| 26 (C) | 166.3 |
| 27 (CH2) | 56.3 |
| 28 (CH3) | 20.1 |
| 1' (CH) | 102.9 |
| 2' (CH) | 75.4 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.7 |
| 5' (CH) | 78.4 |
| 6' (CH2) | 62.7 |
