Spektraris NMR
Withanolides N
Common Name: Withanolides N
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H42O8/c1-15-10-23(38-27(34)16(15)2)17(3)21-12-26(37-18(4)32)31(35)22-13-25-30(39-25)14-19(36-7)11-24(33)29(30,6)20(22)8-9-28(21,31)5/h12,17,19-20,22-23,25-26,35H,8-11,13-14H2,1-7H3/t17-,19-,20-,22+,23+,25+,26-,28+,29-,30+,31-/m0/s1
InChIKey: InChIKey=AVKVSPVJSULWPS-JNFWLDLMSA-N
Formula: C31H42O8
Molecular Weight: 542.661564
Exact Mass: 542.287968
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Abe, F., Nagafuji, S., Okawa, M., Kinjo, J. Chem Pharm Bull (2006) 54, 1226-8
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) | 210.5 |
| 2 (CH2) | 42.9 |
| 3 (CH) | 73.3 |
| 4 (CH2) | 36.5 |
| 5 (C) | 61.9 |
| 6 (CH) | 62.4 |
| 7 (CH2) | 25.2 |
| 8 (CH) | 35.7 |
| 9 (CH) | 38.1 |
| 10 (C) | 52.1 |
| 11 (CH2) | 22.7 |
| 12 (CH2) | 37.8 |
| 13 (C) | 52.8 |
| 14 (C) | 81.2 |
| 15 (CH) | 84.5 |
| 16 (CH) | 122.2 |
| 17 (C) | 162 |
| 18 (CH3) | 16.2 |
| 19 (CH3) | 14.5 |
| 20 (CH) | 35.2 |
| 21 (CH3) | 17.7 |
| 22 (CH) | 78.7 |
| 23 (CH2) | 32.3 |
| 24 (C) | 149.2 |
| 25 (C) | 121.7 |
| 26 (C) | 166.1 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 19.7 |
| 3a (CH3) | 55.7 |
| 15a (C) | 169.8 |
| 15b (CH3) | 21.1 |
