Spektraris NMR
18-O-Acetylwithaphysalin C
Common Name: 18-O-Acetylwithaphysalin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H38O8/c1-16-15-24(36-25(33)17(16)2)28(5)22-12-14-30(34)21-10-9-19-7-6-8-23(32)27(19,4)20(21)11-13-29(22,38-30)26(37-28)35-18(3)31/h6,8-9,20-22,24,26,34H,7,10-15H2,1-5H3/t20?,21-,22-,24-,26+,27+,28-,29-,30?/m1/s1
InChIKey: InChIKey=RXOSNUCVMHKCMT-HQJZXUETSA-N
Formula: C30H38O8
Molecular Weight: 526.619065
Exact Mass: 526.256668
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) | 204.4 |
| 2 (CH) | 128 |
| 3 (CH) | 145 |
| 4 (CH2) | 33.4 |
| 5 (C) | 135.3 |
| 6 (CH) | 125.3 |
| 7 (CH2) | 26.9 |
| 8 (CH) | 47.8 |
| 9 (CH) | 43.1 |
| 10 (C) | 52.9 |
| 11 (CH2) | 25.7 |
| 12 (CH2) | 44.6 |
| 13 (C) | 81.3 |
| 14 (C) | 100.5 |
| 15 (CH2) | 27.7 |
| 16 (CH2) | 15.3 |
| 17 (CH) | 56.1 |
| 18 (CH) | 105.1 |
| 19 (CH3) | 18.3 |
| 20 (C) | 87.9 |
| 21 (CH3) | 25.3 |
| 22 (CH) | 77.5 |
| 23 (CH2) | 30.5 |
| 24 (C) | 149.4 |
| 25 (C) | 121.2 |
| 26 (C) | 166 |
| 27 (CH3) | 12.3 |
| 28 (CH3) | 20.7 |
| 18a (C) | 170.2 |
| 18b (CH3) | 21.4 |
