Spektraris NMR
Cilistol pm
Common Name: Cilistol pm
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H56O12/c1-16(21-14-31(3,41)33(5,42)29(46-21)47-28-27(40)26(39)25(38)22(15-36)45-28)35(43)10-8-19-18-12-24(44-6)34-13-17(34)11-23(37)32(34,4)20(18)7-9-30(19,35)2/h16-22,24-29,36,38-43H,7-15H2,1-6H3/t16-,17?,18+,19+,20+,21-,22-,24-,25-,26+,27-,28+,29+,30+,31-,32+,33-,34+,35+/m1/s1
InChIKey: InChIKey=QTOQLZOZLCKYND-UDJWBFFWSA-N
Formula: C35H56O12
Molecular Weight: 668.813298
Exact Mass: 668.377177
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) | 216.9 |
| 2 (CH2) | 39.5 |
| 3 (CH) | 14.4 |
| 4 (CH2) | 18.5 |
| 5 (C) | 53.1 |
| 6 (CH) | 81.6 |
| 7 (CH2) | 35.1 |
| 8 (CH) | 30.3 |
| 9 (CH) | 47.5 |
| 10 (C) | 33 |
| 11 (CH2) | 22.5 |
| 12 (CH2) | 32.7 |
| 13 (C) | 49.7 |
| 14 (CH) | 50.1 |
| 15 (CH2) | 24.4 |
| 16 (CH2) | 38 |
| 17 (C) | 85.3 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 13.9 |
| 20 (CH) | 43.8 |
| 21 (CH3) | 10.4 |
| 22 (CH) | 70.8 |
| 23 (CH2) | 41 |
| 24 (C) | 73 |
| 25 (C) | 74.9 |
| 26 (CH) | 102.1 |
| 27 (CH3) | 22.7 |
| 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 |
| 6a (CH3) | 56.6 |
