Spektraris NMR
Withanoside IV
Common Name: Withanoside IV
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C40H62O15/c1-17-11-26(53-36(50)22(17)14-41)18(2)23-7-8-24-21-6-5-19-12-20(13-29(43)40(19,4)25(21)9-10-39(23,24)3)52-38-35(49)33(47)31(45)28(55-38)16-51-37-34(48)32(46)30(44)27(15-42)54-37/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=VUQQGHSDHGOYRH-IFUSOADVSA-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) | 74.5 |
| 4 (CH2) | 39.1 |
| 5 (C) | 139.2 |
| 6 (CH) | 124 |
| 7 (CH2) | 32.2 |
| 8 (CH) | 32.2 |
| 9 (CH) | 41.5 |
| 10 (C) | 42 |
| 11 (CH2) | 20.6 |
| 12 (CH2) | 39.8 |
| 13 (C) | 42.9 |
| 14 (CH) | 56.4 |
| 15 (CH2) | 27.3 |
| 16 (CH2) | 24.6 |
| 17 (CH) | 52.2 |
| 18 (CH3) | 11.8 |
| 19 (CH3) | 19.6 |
| 20 (CH) | 39.2 |
| 21 (CH3) | 13.5 |
| 22 (CH) | 78.5 |
| 23 (CH2) | 30 |
| 24 (C) | 154.2 |
| 25 (C) | 127.2 |
| 26 (C) | 166.5 |
| 27 (CH2) | 56.1 |
| 28 (CH3) | 20.1 |
| 1' (CH) | 103.2 |
| 2' (CH) | 75 |
| 3' (CH) | 78.2 |
| 4' (CH) | 71.4 |
| 5' (CH) | 76.9 |
| 6' (CH2) | 69.8 |
| 1'' (CH) | 105.2 |
| 2'' (CH) | 75 |
| 3'' (CH) | 78.1 |
| 4'' (CH) | 71.6 |
| 5'' (CH) | 78.2 |
| 6'' (CH2) | 62.6 |
