Spektraris NMR
Daturametelin C
Common Name: Daturametelin C
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O5/c1-17-14-25(34-27(32)21(17)16-33-4)20(15-30)23-11-10-22-19-9-8-18-6-5-7-26(31)29(18,3)24(19)12-13-28(22,23)2/h5,7-8,19-20,22-25,30H,6,9-16H2,1-4H3/t19-,20-,22-,23+,24-,25+,28-,29-/m0/s1
InChIKey: InChIKey=IJXBMSZEDRDWOR-FHTCHLKZSA-N
Formula: C29H40O5
Molecular Weight: 468.625996
Exact Mass: 468.287574
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Shingu, K., Furusawa, Y., Nohara, T. Chem Pharm Bull (1989) 37, 2132-5
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) | 204.3 |
| 2 (CH) | 127.9 |
| 3 (CH) | 145.2 |
| 4 (CH2) | 33.5 |
| 5 (C) | 136 |
| 6 (CH) | 124.6 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 33.3 |
| 9 (CH) | 42.9 |
| 10 (C) | 50.5 |
| 11 (CH2) | 23.7 |
| 12 (CH2) | 39.2 |
| 13 (C) | 42.3 |
| 14 (CH) | 56.1 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 46.3 |
| 18 (CH3) | 12.2 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 45.3 |
| 21 (CH2) | 59.7 |
| 22 (CH) | 77.9 |
| 23 (CH2) | 32.7 |
| 24 (C) | 157.3 |
| 25 (C) | 123.3 |
| 26 (C) | 165.7 |
| 27 (CH2) | 65.7 |
| 28 (CH3) | 20.4 |
| 27a (CH3) | 58.4 |
