Spektraris NMR
Withaphysalin R
Common Name: Withaphysalin R
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O7/c1-15-13-23(35-24(32)16(15)2)27(4)20-9-8-19-17-14-22(31)29(33)11-6-7-21(30)26(29,3)18(17)10-12-28(19,20)25(34-5)36-27/h6-7,17-20,22-23,25,31,33H,8-14H2,1-5H3/t17-,18+,19+,20-,22-,23-,25+,26+,27-,28-,29+/m1/s1
InChIKey: InChIKey=MTEZZEZYSSQMGV-CFOUUKSXSA-N
Formula: C29H40O7
Molecular Weight: 500.624806
Exact Mass: 500.277404
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ma, L., Gan, X.W., He, Q.P., Bai, H.Y., Arfan, M., Lou, F.C., Hu, L.H. Helv Chim Acta (2007) 90, 1406-19
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) | 205.6 |
| 2 (CH) | 127.9 |
| 3 (CH) | 141.9 |
| 4 (CH2) | 35.2 |
| 5 (C) | 76.9 |
| 6 (CH) | 73.5 |
| 7 (CH2) | 25.8 |
| 8 (CH) | 31.2 |
| 9 (CH) | 40.4 |
| 10 (C) | 51.6 |
| 11 (CH2) | 30.9 |
| 12 (CH2) | 34.7 |
| 13 (C) | 58.1 |
| 14 (CH) | 55.7 |
| 15 (CH2) | 33 |
| 16 (CH2) | 25.1 |
| 17 (CH) | 56 |
| 18 (CH) | 108.4 |
| 19 (CH3) | 15.1 |
| 20 (C) | 84.6 |
| 21 (CH3) | 20.4 |
| 22 (CH) | 80.7 |
| 23 (CH2) | 30.9 |
| 24 (C) | 148.8 |
| 25 (C) | 121.6 |
| 26 (C) | 166.5 |
| 27 (CH3) | 11.9 |
| 28 (CH3) | 20 |
| 18a (CH3) | 55.2 |
