Spektraris NMR
Withanoside X
Common Name: Withanoside X
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)16-51-37-34(48)32(46)30(44)27(14-41)54-37)18(2)23-7-8-24-21-6-5-19-12-20(52-38-35(49)33(47)31(45)28(15-42)55-38)13-29(43)40(19,4)25(21)9-10-39(23,24)3/h5,18,20-21,23-35,37-38,41-49H,6-16H2,1-4H3/t18-,20+,21-,23+,24-,25-,26+,27+,28+,29-,30+,31+,32-,33-,34+,35+,37+,38+,39+,40-/m0/s1
InChIKey: InChIKey=LIUXGMCZRMPQQZ-IFUSOADVSA-N
Formula: C40H62O15
Molecular Weight: 782.912837
Exact Mass: 782.408871
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhao, J., Nakamura, N., Hattori, M., Kuboyama, T., Tohda, C., Komatsu, K. Chem Pharm Bull (2002) 50, 760-5
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 (CH) | 72.3 |
| 2 (CH2) | 37.9 |
| 3 (CH) | 73.9 |
| 4 (CH2) | 39.1 |
| 5 (C) | 139.3 |
| 6 (CH) | 124 |
| 7 (CH2) | 32.3 |
| 8 (CH) | 32.2 |
| 9 (CH) | 41.6 |
| 10 (C) | 42.2 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.7 |
| 13 (C) | 42.9 |
| 14 (CH) | 56.4 |
| 15 (CH2) | 27.2 |
| 16 (CH2) | 24.6 |
| 17 (CH) | 52.1 |
| 18 (CH3) | 11.8 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 39.1 |
| 21 (CH3) | 13.5 |
| 22 (CH) | 78.3 |
| 23 (CH2) | 29.9 |
| 24 (C) | 156.9 |
| 25 (C) | 123.8 |
| 26 (C) | 166 |
| 27 (CH2) | 63.5 |
| 28 (CH3) | 20.5 |
| 1' (CH) | 102.8 |
| 2' (CH) | 75.4 |
| 3' (CH) | 78.6 |
| 4' (CH) | 71.5 |
| 5' (CH) | 78.3 |
| 6' (CH2) | 62.6 |
| 1'' (CH) | 104.9 |
| 2'' (CH) | 75.2 |
| 3'' (CH) | 78.6 |
| 4'' (CH) | 71.7 |
| 5'' (CH) | 78.7 |
| 6'' (CH2) | 62.8 |
