Spektraris NMR
(22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone
Common Name: (22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone
Synonyms: (22R)-1alpha-Acetoxy-3beta-(beta-D-glucopyranosyloxy)-22,27-dihydroxyergosta-5,24-diene-26-oic acid delta-lactone
CAS Registry Number:
InChI: InChI=1S/C36H54O11/c1-17-12-27(46-33(43)23(17)15-37)18(2)24-8-9-25-22-7-6-20-13-21(45-34-32(42)31(41)30(40)28(16-38)47-34)14-29(44-19(3)39)36(20,5)26(22)10-11-35(24,25)4/h6,18,21-22,24-32,34,37-38,40-42H,7-16H2,1-5H3/t18-,21+,22-,24+,25-,26-,27+,28+,29-,30+,31-,32+,34+,35+,36-/m0/s1
InChIKey: InChIKey=SKADEWVNQSRPEJ-SQXNYGDCSA-N
Formula: C36H54O11
Molecular Weight: 662.808747
Exact Mass: 662.366613
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 (CH) | 75.4 |
| 2 (CH2) | 34.8 |
| 3 (CH) | 73.4 |
| 4 (CH2) | 38.8 |
| 5 (C) | 136.8 |
| 6 (CH) | 124.9 |
| 7 (CH2) | 31.7 |
| 8 (CH) | 31.3 |
| 9 (CH) | 42.1 |
| 10 (C) | 41.3 |
| 11 (CH2) | 21.7 |
| 12 (CH2) | 39.3 |
| 13 (C) | 42.8 |
| 14 (CH) | 56.5 |
| 15 (CH2) | 24.4 |
| 16 (CH2) | 27.3 |
| 17 (CH) | 51.8 |
| 18 (CH3) | 12.4 |
| 19 (CH3) | 19.3 |
| 20 (CH) | 38.9 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 78.4 |
| 23 (CH2) | 30.1 |
| 24 (C) | 154.4 |
| 25 (C) | 122.9 |
| 26 (C) | 166.6 |
| 27 (CH2) | 57.6 |
| 28 (CH3) | 20.4 |
| 1' (CH) | 101.4 |
| 2' (CH) | 74.9 |
| 3' (CH) | 77.2 |
| 4' (CH) | 71.5 |
| 5' (CH) | 77.6 |
| 6' (CH2) | 62.4 |
| 1a (C) | 170.7 |
| 1b (CH3) | 21.4 |
