Spektraris NMR
(3β,22R)-17-Hydroxy-1,26-dioxo-14,20:22,26-diepoxyergosta-5,24-dien-3-yl β-D-glucopyranoside
Common Name: (3β,22R)-17-Hydroxy-1,26-dioxo-14,20:22,26-diepoxyergosta-5,24-dien-3-yl β-D-glucopyranoside
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H48O11/c1-16-12-24(44-28(40)17(16)2)32(5)34(41)11-10-33(45-32)21-7-6-18-13-19(42-29-27(39)26(38)25(37)22(15-35)43-29)14-23(36)31(18,4)20(21)8-9-30(33,34)3/h6,19-22,24-27,29,35,37-39,41H,7-15H2,1-5H3/t19-,20+,21-,22-,24-,25-,26+,27-,29-,30+,31+,32-,33-,34+/m1/s1
InChIKey: InChIKey=BVSRDECOTMKNFS-HNIIEEJXSA-N
Formula: C34H48O11
Molecular Weight: 632.739631
Exact Mass: 632.319662
NMR Solvent: DMSO-d6
MHz:
Calibration:
NMR references: 13C - Ahmad, S., Malik, A., Afza, N., Yasmin, R. J Nat Prod (1999) 62, 493-4
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) | 210.7 |
| 2 (CH2) | 45.7 |
| 3 (CH) | 74.5 |
| 4 (CH2) | 37.5 |
| 5 (C) | 134.5 |
| 6 (CH) | 125.6 |
| 7 (CH2) | 35.8 |
| 8 (CH) | 35 |
| 9 (CH) | 35.3 |
| 10 (C) | 52.2 |
| 11 (CH2) | 21.6 |
| 12 (CH2) | 25.3 |
| 13 (C) | 53.9 |
| 14 (C) | 87.3 |
| 15 (CH2) | 29.8 |
| 16 (CH2) | 31.8 |
| 17 (C) | 78.1 |
| 18 (CH3) | 19.1 |
| 19 (CH3) | 18.2 |
| 20 (C) | 81.3 |
| 21 (CH3) | 20.1 |
| 22 (CH) | 80.8 |
| 23 (CH2) | 34.2 |
| 24 (C) | 150.8 |
| 25 (C) | 120 |
| 26 (C) | 166 |
| 27 (CH3) | 12 |
| 28 (CH3) | 20 |
| 1' (CH) | 101.2 |
| 2' (CH) | 73.3 |
| 3' (CH) | 76.5 |
| 4' (CH) | 70.1 |
| 5' (CH) | 76.5 |
| 6' (CH2) | 61.12 |
