Spektraris NMR
Cilistol u
Common Name: Cilistol u
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H52O11/c1-15(20-13-30(3)32(5,45-30)28(43-20)44-27-26(40)25(39)24(38)21(14-35)42-27)34(41)9-7-18-17-11-23(37)33-12-16(33)10-22(36)31(33,4)19(17)6-8-29(18,34)2/h15-21,23-28,35,37-41H,6-14H2,1-5H3/t15-,16?,17+,18+,19+,20-,21-,23-,24-,25+,26-,27+,28+,29+,30+,31+,32-,33+,34+/m1/s1
InChIKey: InChIKey=LJRMCCIMYSLSCN-DXIQTVFXSA-N
Formula: C34H52O11
Molecular Weight: 636.771394
Exact Mass: 636.350963
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhu, X.H., Ando, J., Takagi, M., Ikeda, T., Yoshimitsu, A., Nohara, T. Chem Pharm Bull (2001) 49, 1440-3
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) | 217.6 |
| 2 (CH2) | 39.8 |
| 3 (CH) | 15.6 |
| 4 (CH2) | 18 |
| 5 (C) | 52.9 |
| 6 (CH) | 72.2 |
| 7 (CH2) | 38.8 |
| 8 (CH) | 29.9 |
| 9 (CH) | 47.5 |
| 10 (C) | 35.9 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 32.6 |
| 13 (C) | 48.8 |
| 14 (CH) | 50.2 |
| 15 (CH2) | 24.3 |
| 16 (CH2) | 37.9 |
| 17 (C) | 85 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 15.2 |
| 20 (CH) | 43.7 |
| 21 (CH3) | 10.2 |
| 22 (CH) | 68 |
| 23 (CH2) | 33.9 |
| 24 (C) | 61.4 |
| 25 (C) | 61.6 |
| 26 (CH) | 100.2 |
| 27 (CH3) | 17.4 |
| 28 (CH3) | 18.7 |
| 1' (CH) | 95.8 |
| 2' (CH) | 74.6 |
| 3' (CH) | 78.5 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78.6 |
| 6' (CH2) | 62.8 |
