Spektraris NMR
Cilistol p
Common Name: Cilistol p
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H54O12/c1-15(20-13-30(3,41)32(5,42)28(45-20)46-27-26(40)25(39)24(38)21(14-35)44-27)34(43)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/h15-21,23-28,35,37-43H,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=TVYDUTRHCCOMJI-PLINPJSQSA-N
Formula: C34H54O12
Molecular Weight: 654.78668
Exact Mass: 654.361527
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) | 39.9 |
| 3 (CH) | 15.7 |
| 4 (CH2) | 18 |
| 5 (C) | 52.9 |
| 6 (CH) | 72.2 |
| 7 (CH2) | 38.8 |
| 8 (CH) | 30 |
| 9 (CH) | 47.6 |
| 10 (C) | 36 |
| 11 (CH2) | 22.6 |
| 12 (CH2) | 32.8 |
| 13 (C) | 49 |
| 14 (CH) | 50.3 |
| 15 (CH2) | 24.4 |
| 16 (CH2) | 38.1 |
| 17 (C) | 85.3 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 15.3 |
| 20 (CH) | 43.8 |
| 21 (CH3) | 10.5 |
| 22 (CH) | 70.8 |
| 23 (CH2) | 41 |
| 24 (C) | 72.9 |
| 25 (C) | 74.9 |
| 26 (CH) | 102 |
| 27 (CH3) | 22.6 |
| 28 (CH3) | 25.4 |
| 1' (CH) | 99.7 |
| 2' (CH) | 74.8 |
| 3' (CH) | 78.8 |
| 4' (CH) | 71.4 |
| 5' (CH) | 79.1 |
| 6' (CH2) | 62.3 |
