Spektraris NMR
3-O-(β-D-glucopyranosy(1 6)- β-D-glucopyranosyl)-(20S,22R)-1α,3βdihydroxywitha-5,24-dienolide
Common Name: 3-O-(β-D-glucopyranosy(1 6)- β-D-glucopyranosyl)-(20S,22R)-1α,3βdihydroxywitha-5,24-dienolide
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O14/c1-17-12-26(52-36(49)18(17)2)19(3)23-8-9-24-22-7-6-20-13-21(14-29(42)40(20,5)25(22)10-11-39(23,24)4)51-38-35(48)33(46)31(44)28(54-38)16-50-37-34(47)32(45)30(43)27(15-41)53-37/h6,19,21-35,37-38,41-48H,7-16H2,1-5H3/t19-,21+,22-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
InChIKey: InChIKey=ZBLWKSUMHLVXAM-KFJRISAASA-N
Formula: C40H62O14
Molecular Weight: 766.913432
Exact Mass: 766.413957
NMR Solvent: C+M
MHz:
Calibration:
NMR references: 13C - Kuroyanagi, M., Shibata, K., Umehara, K. Chem Pharm Bull (1999) 47, 1646-9
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) | 72.1 |
| 2 (CH2) | 36.3 |
| 3 (CH) | 74 |
| 4 (CH2) | 37.8 |
| 5 (C) | 137.3 |
| 6 (CH) | 124.6 |
| 7 (CH2) | 31.7 |
| 8 (CH) | 31.5 |
| 9 (CH) | 41.1 |
| 10 (C) | 42.6 |
| 11 (CH2) | 20.2 |
| 12 (CH2) | 39.3 |
| 13 (C) | 41.3 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 27.1 |
| 17 (CH) | 51.8 |
| 18 (CH3) | 11.4 |
| 19 (CH3) | 19.1 |
| 20 (CH) | 38.7 |
| 21 (CH3) | 13.1 |
| 22 (CH) | 78.6 |
| 23 (CH2) | 29.4 |
| 24 (C) | 150.2 |
| 25 (C) | 121.4 |
| 26 (C) | 167.8 |
| 27 (CH3) | 12 |
| 28 (CH3) | 19.9 |
| 1' (CH) | 101.4 |
| 2' (CH) | 73.3 |
| 3' (CH) | 76 |
| 4' (CH) | 69.8 |
| 5' (CH) | 75.1 |
| 6' (CH2) | 68.3 |
| 1'' (CH) | 101.4 |
| 2'' (CH) | 73.3 |
| 3'' (CH) | 76.3 |
| 4'' (CH) | 69.9 |
| 5'' (CH) | 75.9 |
| 6'' (CH2) | 61.2 |
