Spektraris NMR
Withacnistine
Common Name: Withacnistine
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C30H40O7/c1-15-12-23(36-27(34)16(15)2)17(3)20-6-7-22-19-13-26-30(37-26)25(33)9-8-24(32)28(30,5)21(19)10-11-29(20,22)14-35-18(4)31/h8-9,17,19-23,25-26,33H,6-7,10-14H2,1-5H3/t17-,19+,20+,21-,22-,23+,25-,26+,28-,29-,30+/m0/s1
InChIKey: InChIKey=ZQEYWCXMRUYTGT-ODBZFNPSSA-N
Formula: C30H40O7
Molecular Weight: 512.635542
Exact Mass: 512.277404
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Alfonso, D., Kapetanidis, I., Bernardinelli, G. J Nat Prod (1991) 54, 1576-82
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) | 202.3 |
| 2 (CH) | 132.1 |
| 3 (CH) | 142.1 |
| 4 (CH) | 69.8 |
| 5 (C) | 63.8 |
| 6 (CH) | 62.6 |
| 7 (CH2) | 31.4 |
| 8 (CH) | 30 |
| 9 (CH) | 44.3 |
| 10 (C) | 47.7 |
| 11 (CH2) | 22.3 |
| 12 (CH2) | 34.6 |
| 13 (C) | 45.5 |
| 14 (CH) | 55.6 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 27 |
| 17 (CH) | 52.6 |
| 18 (CH2) | 61.9 |
| 19 (CH3) | 17.6 |
| 20 (CH) | 39.1 |
| 21 (CH3) | 13.7 |
| 22 (CH) | 78.1 |
| 23 (CH2) | 29.4 |
| 24 (C) | 148.8 |
| 25 (C) | 122.2 |
| 26 (C) | 167 |
| 27 (CH3) | 12.5 |
| 28 (CH3) | 20.5 |
| 18a (C) | 171.1 |
| 18b (CH3) | 21 |
