Spektraris NMR
Cilistols y
Common Name: Cilistols y
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H42O9S/c1-15(21-14-25(3)27(5,37-25)23(30)35-21)28(31)11-9-19-18-7-6-16-12-17(36-38(32,33)34)13-22(29)26(16,4)20(18)8-10-24(19,28)2/h6,15,17-21,23,30-31H,7-14H2,1-5H3,(H,32,33,34)/t15-,17-,18+,19+,20+,21-,23-,24+,25+,26+,27-,28+/m1/s1
InChIKey: InChIKey=VTQFJNSLWZXKRT-DYWZPGHKSA-N
Formula: C28H42O9S1
Molecular Weight: 554.694846
Exact Mass: 554.254954
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) | 210.6 |
| 2 (CH2) | 46 |
| 3 (CH) | 74 |
| 4 (CH2) | 37.5 |
| 5 (C) | 135.8 |
| 6 (CH) | 126 |
| 7 (CH2) | 31.6 |
| 8 (CH) | 32.3 |
| 9 (CH) | 42.8 |
| 10 (C) | 52.9 |
| 11 (CH2) | 39.3 |
| 12 (CH2) | 32.6 |
| 13 (C) | 48.3 |
| 14 (CH) | 50.6 |
| 15 (CH2) | 22.8 |
| 16 (CH2) | 24 |
| 17 (C) | 84.9 |
| 18 (CH3) | 15 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 43.9 |
| 21 (CH3) | 10.1 |
| 22 (CH) | 67 |
| 23 (CH2) | 33.9 |
| 24 (C) | 63 |
| 25 (C) | 63.4 |
| 26 (CH) | 92.7 |
| 27 (CH3) | 17.3 |
| 28 (CH3) | 18.8 |
