Spektraris NMR
Withaphysali Q
Common Name: Withaphysali Q
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H42O7/c1-15-11-23(35-25(32)16(15)2)28(4)21-8-7-20-18-13-24-30(36-24)14-17(33-5)12-22(31)27(30,3)19(18)9-10-29(20,21)26(34-6)37-28/h17-21,23-24,26H,7-14H2,1-6H3/t17-,18+,19-,20-,21+,23+,24+,26-,27-,28+,29+,30+/m0/s1
InChIKey: InChIKey=SAIFFVVGSHBPGI-WDWDINRGSA-N
Formula: C30H42O7
Molecular Weight: 514.651423
Exact Mass: 514.293054
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) | 210.5 |
| 2 (CH2) | 42.6 |
| 3 (CH) | 72.8 |
| 4 (CH2) | 36.3 |
| 5 (C) | 62.2 |
| 6 (CH) | 61.3 |
| 7 (CH2) | 31.6 |
| 8 (CH) | 30.3 |
| 9 (CH) | 42.3 |
| 10 (C) | 52 |
| 11 (CH2) | 24.1 |
| 12 (CH2) | 34.6 |
| 13 (C) | 57.8 |
| 14 (CH) | 56.3 |
| 15 (CH2) | 25.6 |
| 16 (CH2) | 26.2 |
| 17 (CH) | 56.3 |
| 18 (CH) | 108 |
| 19 (CH3) | 13.9 |
| 20 (C) | 84.7 |
| 21 (CH3) | 21 |
| 22 (CH) | 80.7 |
| 23 (CH2) | 31.3 |
| 24 (C) | 147.5 |
| 25 (C) | 122.4 |
| 26 (C) | 165.9 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.3 |
| 3a (CH3) | 55.6 |
| 18a (CH3) | 56 |
