Spektraris NMR
(22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-14,20,22,27-tetrahydroxyergosta-5,24-diene-26-oic acid delta-lactone
Common Name: (22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-14,20,22,27-tetrahydroxyergosta-5,24-diene-26-oic acid delta-lactone
Synonyms: (22R)-1-Oxo-3beta-(beta-D-glucopyranosyloxy)-14,20,22,27-tetrahydroxyergosta-5,24-diene-26-oic acid delta-lactone
CAS Registry Number:
InChI: InChI=1S/C34H50O12/c1-16-11-25(46-29(41)19(16)14-35)33(4,42)23-8-10-34(43)21-6-5-17-12-18(44-30-28(40)27(39)26(38)22(15-36)45-30)13-24(37)32(17,3)20(21)7-9-31(23,34)2/h5,18,20-23,25-28,30,35-36,38-40,42-43H,6-15H2,1-4H3/t18-,20+,21-,22-,23+,25-,26-,27+,28-,30-,31-,32+,33-,34-/m1/s1
InChIKey: InChIKey=QMXYKJHMLYEGKG-UVPMUZRKSA-N
Formula: C34H50O12
Molecular Weight: 650.754917
Exact Mass: 650.330227
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Ahmad, S., Yasmin, R., Malik, A. Chem Pharm Bull (1999) 47, 477-80
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) | 209.6 |
| 2 (CH2) | 46.2 |
| 3 (CH) | 74.4 |
| 4 (CH2) | 38.4 |
| 5 (C) | 134.1 |
| 6 (CH) | 126.4 |
| 7 (CH2) | 26.4 |
| 8 (CH) | 35.7 |
| 9 (CH) | 35.2 |
| 10 (C) | 52.1 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 33.2 |
| 13 (C) | 48.1 |
| 14 (C) | 85.4 |
| 15 (CH2) | 32.8 |
| 16 (CH2) | 20.9 |
| 17 (CH) | 49.3 |
| 18 (CH3) | 18.1 |
| 19 (CH3) | 19 |
| 20 (C) | 76.3 |
| 21 (CH3) | 21 |
| 22 (CH) | 81.2 |
| 23 (CH2) | 32.1 |
| 24 (C) | 154.2 |
| 25 (C) | 124.6 |
| 26 (C) | 165.6 |
| 27 (CH2) | 56.7 |
| 28 (CH3) | 20.5 |
| 1' (CH) | 100.3 |
| 2' (CH) | 74.8 |
| 3' (CH) | 76.2 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77.2 |
| 6' (CH2) | 62.3 |
