Spektraris NMR
Cilistols w-S
Common Name: Cilistols w-S
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H46O10S/c1-16(22-15-26(3,37-6)28(5,32)24(31)38-22)29(33)12-10-20-19-8-7-17-13-18(39-40(34,35)36)14-23(30)27(17,4)21(19)9-11-25(20,29)2/h7,16,18-22,24,31-33H,8-15H2,1-6H3,(H,34,35,36)/t16-,18-,19+,20+,21+,22-,24+,25+,26-,27+,28-,29+/m1/s1
InChIKey: InChIKey=FUZRIJMEWYDBHU-ZIPWEPQRSA-N
Formula: C29H46O10S1
Molecular Weight: 586.73675
Exact Mass: 586.281168
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhu, X.H., Ando, J., Takagi, M., Ikeda, T., Nohara, T. Chem Pharm Bull (2001) 49, 161-4
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) | 45.9 |
| 3 (CH) | 74.3 |
| 4 (CH2) | 37.7 |
| 5 (C) | 135.9 |
| 6 (CH) | 126.2 |
| 7 (CH2) | 31.7 |
| 8 (CH) | 32.4 |
| 9 (CH) | 42.9 |
| 10 (C) | 52.9 |
| 11 (CH2) | 39.2 |
| 12 (CH2) | 32.7 |
| 13 (C) | 48.4 |
| 14 (CH) | 50.7 |
| 15 (CH2) | 22.9 |
| 16 (CH2) | 24.1 |
| 17 (C) | 85.2 |
| 18 (CH3) | 15.2 |
| 19 (CH3) | 18.8 |
| 20 (CH) | 44.2 |
| 21 (CH3) | 10.7 |
| 22 (CH) | 74.4 |
| 23 (CH2) | 41.1 |
| 24 (C) | 74.3 |
| 25 (C) | 77.3 |
| 26 (CH) | 99.1 |
| 27 (CH3) | 22.7 |
| 28 (CH3) | 25.5 |
| 24a (CH3) | 49.7 |
