Spektraris NMR
Cilistol B
Common Name: Cilistol B
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O5/c1-17(22-16-26(3)28(5,34-26)24(32-6)33-22)29(31)15-13-20-19-11-10-18-8-7-9-23(30)27(18,4)21(19)12-14-25(20,29)2/h7,9-10,17,19-22,24,31H,8,11-16H2,1-6H3/t17-,19?,20?,21?,22-,24+,25+,26+,27+,28-,29+/m1/s1
InChIKey: InChIKey=JLPRPCIHUJESQL-JMXHCEIISA-N
Formula: C29H42O5
Molecular Weight: 470.641877
Exact Mass: 470.303224
NMR Solvent: C5D5N
MHz:
Calibration:
NMR references: 13C - Zhu X.H., Takagi M., Ikeda T., Midzuki K., Nohara T. Phytochemistry (2001) 56, 741-5
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) | 203.9 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.9 |
| 4 (CH2) | 33.6 |
| 5 (C) | 136.3 |
| 6 (CH) | 124.9 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 33.7 |
| 9 (CH) | 43.3 |
| 10 (C) | 50.8 |
| 11 (CH2) | 37.5 |
| 12 (CH2) | 32.9 |
| 13 (C) | 48.2 |
| 14 (CH) | 50.6 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 24 |
| 17 (C) | 84.8 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 19 |
| 20 (CH) | 44.4 |
| 21 (CH3) | 10 |
| 22 (CH) | 71.2 |
| 23 (CH2) | 33.2 |
| 24 (C) | 62.4 |
| 25 (C) | 61.5 |
| 26 (CH) | 101.9 |
| 27 (CH3) | 15.2 |
| 28 (CH3) | 9.2 |
| 26a (CH3) | 56.2 |
