Spektraris NMR
Withanolides 5
Common Name: Withanolides 5
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H46O7/c1-16-13-23(38-29(37)19(16)15-34)17(2)20-7-8-21-18-14-26-33(40-26)25(39-28-27(36)30(28,3)4)10-9-24(35)32(33,6)22(18)11-12-31(20,21)5/h17-18,20-23,25-26,28,34H,7-15H2,1-6H3/t17-,18-,20+,21-,22-,23+,25-,26+,28?,31+,32-,33+/m0/s1
InChIKey: InChIKey=ULRJIYSLHJKKKN-WHGBKTRHSA-N
Formula: C33H46O7
Molecular Weight: 554.715394
Exact Mass: 554.324354
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Jayaprakasam, B., Nair, M.G. Tetrahedron (2003) 59, 841-9
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 (C) | 210.6 |
| 2 (CH2) | 52.2 |
| 3 (CH2) | 40.5 |
| 4 (CH) | 72.8 |
| 5 (C) | 64.2 |
| 6 (CH) | 57.1 |
| 7 (CH2) | 30 |
| 8 (CH) | 31.5 |
| 9 (CH) | 43 |
| 10 (C) | 49.5 |
| 11 (CH2) | 21.1 |
| 12 (CH2) | 27.5 |
| 13 (C) | 42.9 |
| 14 (CH) | 55.7 |
| 15 (CH2) | 24.6 |
| 16 (CH2) | 39.4 |
| 17 (CH) | 50.1 |
| 18 (CH3) | 11.1 |
| 19 (CH3) | 14 |
| 20 (CH) | 39.6 |
| 21 (CH3) | 12.9 |
| 22 (CH) | 79.4 |
| 23 (CH2) | 30.2 |
| 24 (C) | 157 |
| 25 (C) | 125.6 |
| 26 (C) | 167.7 |
| 27 (CH2) | 56.6 |
| 28 (CH3) | 19.5 |
| 1' (CH) | 72.8 |
| 2' (C) | 210.1 |
| 3' (C) | 52.1 |
| 4' (CH3) | 25.4 |
| 5' (CH3) | 25.4 |
