Spektraris NMR
Cilistol Q
Common Name: Cilistol Q
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H50O10/c1-17(22-15-31(3)33(5,44-31)29(42-22)43-28-27(39)26(38)25(37)23(16-35)41-28)34(40)14-12-20-19-10-9-18-7-6-8-24(36)32(18,4)21(19)11-13-30(20,34)2/h6,8-9,17,19-23,25-29,35,37-40H,7,10-16H2,1-5H3/t17-,19?,20?,21?,22-,23-,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+/m1/s1
InChIKey: InChIKey=YLFSQXACNXUGHD-ZTHPDOTOSA-N
Formula: C34H50O10
Molecular Weight: 618.756107
Exact Mass: 618.340398
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) | 203.3 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.8 |
| 4 (CH2) | 34 |
| 5 (C) | 136.3 |
| 6 (CH) | 124.9 |
| 7 (CH2) | 31.2 |
| 8 (CH) | 33.7 |
| 9 (CH) | 43.3 |
| 10 (C) | 51 |
| 11 (CH2) | 37.8 |
| 12 (CH2) | 32.8 |
| 13 (C) | 48.2 |
| 14 (CH) | 50.7 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 24.3 |
| 17 (C) | 84.9 |
| 18 (CH3) | 15.1 |
| 19 (CH3) | 19 |
| 20 (CH) | 43.9 |
| 21 (CH3) | 10.2 |
| 22 (CH) | 68.1 |
| 23 (CH2) | 33.6 |
| 24 (C) | 61.5 |
| 25 (C) | 61.6 |
| 26 (CH) | 95.8 |
| 27 (CH3) | 17.1 |
| 28 (CH3) | 18.9 |
| 1' (CH) | 100.2 |
| 2' (CH) | 74.7 |
| 3' (CH) | 78.6 |
| 4' (CH) | 71.7 |
| 5' (CH) | 78.6 |
| 6' (CH2) | 62.8 |
