Spektraris NMR
Withanoside VI
Common Name: Withanoside VI
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O15/c1-17-12-28(55-35(49)18(17)2)40(5,50)26-9-8-22-21-7-6-19-13-20(14-27(42)39(19,4)23(21)10-11-38(22,26)3)52-37-34(48)32(46)30(44)25(54-37)16-51-36-33(47)31(45)29(43)24(15-41)53-36/h6,20-34,36-37,41-48,50H,7-16H2,1-5H3/t20-,21+,22+,23+,24-,25-,26+,27+,28-,29-,30-,31+,32+,33-,34-,36-,37-,38+,39+,40-/m1/s1
InChIKey: InChIKey=MKCYAASFWFGIJK-BWBMWEGTSA-N
Formula: C40H62O15
Molecular Weight: 782.912837
Exact Mass: 782.408871
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Matsuda, H., Murakami, T., Kishi, A., Yoshikawa, M. Bioorg Med Chem (2001) 9, 1499
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) | 72.4 |
| 2 (CH2) | 37.8 |
| 3 (CH) | 74.4 |
| 4 (CH2) | 39.1 |
| 5 (C) | 139.2 |
| 6 (CH) | 124.1 |
| 7 (CH2) | 32.1 |
| 8 (CH) | 31.7 |
| 9 (CH) | 41.4 |
| 10 (C) | 42.1 |
| 11 (CH2) | 20.5 |
| 12 (CH2) | 40.2 |
| 13 (C) | 43.2 |
| 14 (CH) | 57 |
| 15 (CH2) | 24.4 |
| 16 (CH2) | 22.5 |
| 17 (CH) | 55.2 |
| 18 (CH3) | 14 |
| 19 (CH3) | 19.6 |
| 20 (C) | 79.7 |
| 21 (CH3) | 21.3 |
| 22 (CH) | 81.9 |
| 23 (CH2) | 31.8 |
| 24 (C) | 149.6 |
| 25 (C) | 121.7 |
| 26 (C) | 166.5 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 20.1 |
| 1' (CH) | 103.2 |
| 2' (CH) | 75 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71.4 |
| 5' (CH) | 76.8 |
| 6' (CH2) | 69.8 |
| 1'' (CH) | 105.2 |
| 2'' (CH) | 75 |
| 3'' (CH) | 78.2 |
| 4'' (CH) | 71.6 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 62.6 |
