Spektraris NMR
15-O-Acetylwithaphysalin S
Common Name: 15-O-Acetylwithaphysalin S
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C31H42O9/c1-15-12-24(39-26(35)16(15)2)29(5)21-14-20(38-17(3)32)25-18-13-23(34)31(36)10-7-8-22(33)28(31,4)19(18)9-11-30(21,25)27(37-6)40-29/h7-8,18-21,23-25,27,34,36H,9-14H2,1-6H3/t18-,19+,20+,21-,23-,24-,25-,27+,28+,29-,30+,31+/m1/s1
InChIKey: InChIKey=GUYKIBXCTGMRCO-MLFTVYOOSA-N
Formula: C31H42O9
Molecular Weight: 558.660969
Exact Mass: 558.282883
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) | 203.9 |
| 2 (CH) | 128.7 |
| 3 (CH) | 141.2 |
| 4 (CH2) | 35.9 |
| 5 (C) | 77.2 |
| 6 (CH) | 74 |
| 7 (CH2) | 32.9 |
| 8 (CH) | 30.8 |
| 9 (CH) | 41.1 |
| 10 (C) | 51.9 |
| 11 (CH2) | 34 |
| 12 (CH2) | 36.4 |
| 13 (C) | 59.7 |
| 14 (CH) | 55.7 |
| 15 (CH) | 76.7 |
| 16 (CH2) | 25.5 |
| 17 (CH) | 53.2 |
| 18 (CH) | 108.7 |
| 19 (CH3) | 15.7 |
| 20 (C) | 84.7 |
| 21 (CH3) | 23.3 |
| 22 (CH) | 81.1 |
| 23 (CH2) | 32.1 |
| 24 (C) | 147.9 |
| 25 (C) | 122.3 |
| 26 (C) | 166 |
| 27 (CH3) | 12.4 |
| 28 (CH3) | 20.4 |
| 15a (C) | 170.9 |
| 15b (CH3) | 21.4 |
| 18a (CH3) | 55 |
