Spektraris NMR
Cilistol A
Common Name: Cilistol A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C28H40O5/c1-16(21-15-25(3)27(5,33-25)23(30)32-21)28(31)14-12-19-18-10-9-17-7-6-8-22(29)26(17,4)20(18)11-13-24(19,28)2/h6,8-9,16,18-21,23,30-31H,7,10-15H2,1-5H3/t16-,18?,19?,20?,21-,23-,24+,25+,26+,27-,28+/m1/s1
InChIKey: InChIKey=BDZXFCPMKYCHFV-RTPVBUSBSA-N
Formula: C28H40O5
Molecular Weight: 456.61526
Exact Mass: 456.287574
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) | 203.8 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.7 |
| 4 (CH2) | 33.7 |
| 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) | 32.8 |
| 13 (C) | 48.1 |
| 14 (CH) | 50.6 |
| 15 (CH2) | 24 |
| 16 (CH2) | 24.1 |
| 17 (C) | 85 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 19 |
| 20 (CH) | 44 |
| 21 (CH3) | 10.1 |
| 22 (CH) | 67 |
| 23 (CH2) | 34 |
| 24 (C) | 63.1 |
| 25 (C) | 36 |
| 26 (CH) | 92.8 |
| 27 (CH3) | 17.4 |
| 28 (CH3) | 19 |
