Spektraris NMR
O27-Demethyldaturametelin C 27-O-beta-D-glucopyranoside
Common Name: O27-Demethyldaturametelin C 27-O-beta-D-glucopyranoside
Synonyms: O27-Demethyldaturametelin C 27-O-beta-D-glucopyranoside
CAS Registry Number:
InChI: InChI=1S/C34H48O10/c1-17-13-25(43-31(41)21(17)16-42-32-30(40)29(39)28(38)26(15-36)44-32)20(14-35)23-10-9-22-19-8-7-18-5-4-6-27(37)34(18,3)24(19)11-12-33(22,23)2/h4,6-7,19-20,22-26,28-30,32,35-36,38-40H,5,8-16H2,1-3H3/t19-,20-,22-,23+,24-,25+,26+,28+,29-,30+,32+,33-,34-/m0/s1
InChIKey: InChIKey=GHOHERGSBUWNTN-LURIAKTJSA-N
Formula: C34H48O10
Molecular Weight: 616.740226
Exact Mass: 616.324748
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Shingu, K., Furusawa, Y., Nohara, T. Chem Pharm Bull (1989) 37, 2132-5
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) | 203.9 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.9 |
| 4 (CH2) | 33.6 |
| 5 (C) | 136.3 |
| 6 (CH) | 124.8 |
| 7 (CH2) | 31.1 |
| 8 (CH) | 33.4 |
| 9 (CH) | 43.5 |
| 10 (C) | 50.8 |
| 11 (CH2) | 24.1 |
| 12 (CH2) | 39.3 |
| 13 (C) | 42.6 |
| 14 (CH) | 56.3 |
| 15 (CH2) | 24.5 |
| 16 (CH2) | 27.1 |
| 17 (CH) | 47.2 |
| 18 (CH3) | 12.4 |
| 19 (CH3) | 19 |
| 20 (CH) | 46 |
| 21 (CH2) | 58.9 |
| 22 (CH) | 77.9 |
| 23 (CH2) | 33.3 |
| 24 (C) | 157.9 |
| 25 (C) | 123.1 |
| 26 (C) | 166.2 |
| 27 (CH2) | 63.4 |
| 28 (CH3) | 20.5 |
| 1' (CH) | 104.6 |
| 2' (CH) | 75 |
| 3' (CH) | 78.4 |
| 4' (CH) | 71.4 |
| 5' (CH) | 78.4 |
| 6' (CH2) | 62.8 |
