Spektraris NMR
Daturacin
Common Name: Daturacin
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H38O6/c1-16-25(32)35-23-14-27(16,3)34-15-17(23)18-10-12-29(33-5)21-13-22(30)20-7-6-8-24(31)28(20,4)19(21)9-11-26(18,29)2/h6,8,17-21,23H,1,7,9-15H2,2-5H3/t17-,18+,19-,20-,21+,23-,26+,27-,28+,29+/m0/s1
InChIKey: InChIKey=NDXDFNUBHFTBTE-DXDCYLRRSA-N
Formula: C29H38O6
Molecular Weight: 482.609519
Exact Mass: 482.266839
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Siddiqui, B.S., Arfeen, S., Begum, S., Sattar, F.A. Nat Prod Res (2005) 19, 619-23
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) | 206 |
| 2 (CH) | 129 |
| 3 (CH) | 142 |
| 4 (CH2) | 24 |
| 5 (CH) | 58.8 |
| 6 (C) | 212 |
| 7 (CH2) | 39.8 |
| 8 (CH) | 39.6 |
| 9 (CH) | 30.6 |
| 10 (C) | 42.7 |
| 11 (CH2) | 26.5 |
| 12 (CH2) | 23.6 |
| 13 (C) | 49.7 |
| 14 (C) | 80.8 |
| 15 (CH2) | 34 |
| 16 (CH2) | 24.3 |
| 17 (CH) | 48 |
| 18 (CH3) | 12.6 |
| 19 (CH3) | 15 |
| 20 (CH) | 39.6 |
| 21 (CH2) | 60.6 |
| 22 (CH) | 75.6 |
| 23 (CH2) | 33.4 |
| 24 (C) | 69.4 |
| 25 (C) | 139.1 |
| 26 (C) | 166 |
| 27 (CH2) | 129 |
| 28 (CH3) | 26.5 |
| 14a (CH3) | 55.8 |
