Spektraris NMR
Cilistols i
Common Name: Cilistols i
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H58O11/c1-17(21-9-10-22-20-8-7-18-13-19(37)14-26(38)34(18,4)23(20)11-12-32(21,22)2)24-15-33(3,43-6)35(5,42)31(45-24)46-30-29(41)28(40)27(39)25(16-36)44-30/h7,17,19-31,36-42H,8-16H2,1-6H3/t17-,19+,20-,21+,22-,23-,24+,25+,26-,27+,28-,29+,30-,31-,32+,33+,34-,35-/m0/s1
InChIKey: InChIKey=AQNHOUSVKHBKKF-MCHDDSCNSA-N
Formula: C35H58O11
Molecular Weight: 654.829774
Exact Mass: 654.397913
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 (CH) | 72.7 |
| 2 (CH2) | 40.3 |
| 3 (CH) | 66.1 |
| 4 (CH2) | 43.3 |
| 5 (C) | 140.2 |
| 6 (CH) | 123.5 |
| 7 (CH2) | 32.4 |
| 8 (CH) | 41.8 |
| 9 (CH) | 41.8 |
| 10 (C) | 42.1 |
| 11 (CH2) | 24.8 |
| 12 (CH2) | 39.9 |
| 13 (C) | 42.8 |
| 14 (CH) | 56.7 |
| 15 (CH2) | 27.5 |
| 16 (CH2) | 20.7 |
| 17 (CH) | 53.7 |
| 18 (CH3) | 12 |
| 19 (CH3) | 19.9 |
| 20 (CH) | 39.3 |
| 21 (CH3) | 13.3 |
| 22 (CH) | 69.3 |
| 23 (CH2) | 35.1 |
| 24 (C) | 77.3 |
| 25 (C) | 75.5 |
| 26 (CH) | 101.7 |
| 27 (CH3) | 22.3 |
| 28 (CH3) | 18.8 |
| 1' (CH) | 99.1 |
| 2' (CH) | 74.1 |
| 3' (CH) | 78.8 |
| 4' (CH) | 71.4 |
| 5' (CH) | 79 |
| 6' (CH2) | 62.3 |
| 24a (CH3) | 50.4 |
