Spektraris NMR
6,15-Di-O-acetylwithaphysalin S
Common Name: 6,15-Di-O-acetylwithaphysalin S
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C33H44O10/c1-16-13-25(42-28(37)17(16)2)31(6)23-15-22(40-18(3)34)27-20-14-26(41-19(4)35)33(38)11-8-9-24(36)30(33,5)21(20)10-12-32(23,27)29(39-7)43-31/h8-9,20-23,25-27,29,38H,10-15H2,1-7H3/t20-,21+,22+,23-,25-,26-,27-,29+,30+,31-,32+,33+/m1/s1
InChIKey: InChIKey=ZWSPQSKURNELOW-LISVHOBQSA-N
Formula: C33H44O10
Molecular Weight: 600.697727
Exact Mass: 600.293448
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) | 203.5 |
| 2 (CH) | 128.9 |
| 3 (CH) | 140.6 |
| 4 (CH2) | 35.6 |
| 5 (C) | 76.2 |
| 6 (CH) | 74.7 |
| 7 (CH2) | 31.6 |
| 8 (CH) | 29.5 |
| 9 (CH) | 40.8 |
| 10 (C) | 51.8 |
| 11 (CH2) | 34.1 |
| 12 (CH2) | 36.4 |
| 13 (C) | 59.7 |
| 14 (CH) | 55.6 |
| 15 (CH) | 77.1 |
| 16 (CH2) | 25.7 |
| 17 (CH) | 53.2 |
| 18 (CH) | 108.8 |
| 19 (CH3) | 15.5 |
| 20 (C) | 84.9 |
| 21 (CH3) | 23.4 |
| 22 (CH) | 81.2 |
| 23 (CH2) | 32.1 |
| 24 (C) | 148.2 |
| 25 (C) | 122.4 |
| 26 (C) | 166.2 |
| 27 (CH3) | 12.6 |
| 28 (CH3) | 20.6 |
| 6a (C) | 171.1 |
| 6b (CH3) | 21.5 |
| 15a (C) | 169.9 |
| 15b (CH3) | 21.4 |
| 18a (CH3) | 55 |
