Spektraris NMR
Withanolides 3
Common Name: Withanolides 3
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H50O12/c1-14-9-22(44-30(42)17(14)13-43-31-28(40)27(39)26(38)23(12-35)45-31)15(2)18-5-6-19-16-10-25-34(46-25)29(41)21(36)11-24(37)33(34,4)20(16)7-8-32(18,19)3/h15-16,18-23,25-29,31,35-36,38-41H,5-13H2,1-4H3/t15-,16-,18+,19-,20-,21-,22+,23+,25+,26+,27-,28+,29-,31+,32+,33-,34-/m0/s1
InChIKey: InChIKey=URTVJNWIDYWJDO-FFFLRIOSSA-N
Formula: C34H50O12
Molecular Weight: 650.754917
Exact Mass: 650.330227
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) | 210.2 |
| 2 (CH2) | 42.6 |
| 3 (CH) | 70.4 |
| 4 (CH) | 73.8 |
| 5 (C) | 63.8 |
| 6 (CH) | 56.6 |
| 7 (CH2) | 29.8 |
| 8 (CH) | 31 |
| 9 (CH) | 42.5 |
| 10 (C) | 49.1 |
| 11 (CH2) | 20.7 |
| 12 (CH2) | 27.1 |
| 13 (C) | 42.6 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 39.1 |
| 17 (CH) | 51.8 |
| 18 (CH3) | 10.7 |
| 19 (CH3) | 13.6 |
| 20 (CH) | 39 |
| 21 (CH3) | 12.5 |
| 22 (CH) | 78.9 |
| 23 (CH2) | 29.6 |
| 24 (C) | 159.1 |
| 25 (C) | 122.5 |
| 26 (C) | 167.4 |
| 27 (CH2) | 61.6 |
| 28 (CH3) | 19.5 |
| 1' (CH) | 102.7 |
| 2' (CH) | 75.6 |
| 3' (CH) | 76.9 |
| 4' (CH) | 72.4 |
| 5' (CH) | 76.8 |
| 6' (CH2) | 62.4 |
