Spektraris NMR
Daturametelin D
Common Name: Daturametelin D
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H40O5/c1-27-13-12-22-18(9-8-17-6-5-7-25(30)29(17,22)3)20(27)10-11-21(27)19-15-33-28(2)14-24(19)34-26(31)23(28)16-32-4/h5,7-8,18-24H,6,9-16H2,1-4H3/t18-,19-,20-,21+,22-,23?,24+,27-,28+,29-/m0/s1
InChIKey: InChIKey=QSAFWOIVMCIKKR-MZLZUQKWSA-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) | 204.2 |
| 2 (CH) | 128 |
| 3 (CH) | 145 |
| 4 (CH2) | 33.5 |
| 5 (C) | 136 |
| 6 (CH) | 124.5 |
| 7 (CH2) | 30.7 |
| 8 (CH) | 33.2 |
| 9 (CH) | 42.9 |
| 10 (C) | 50.7 |
| 11 (CH2) | 23.6 |
| 12 (CH2) | 39.7 |
| 13 (C) | 42.6 |
| 14 (CH) | 56 |
| 15 (CH2) | 24.1 |
| 16 (CH2) | 26.3 |
| 17 (CH) | 47.8 |
| 18 (CH3) | 12.7 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 39.9 |
| 21 (CH2) | 60.1 |
| 22 (CH) | 76.1 |
| 23 (CH2) | 33.2 |
| 24 (C) | 69.1 |
| 25 (CH) | 50.5 |
| 26 (C) | 171.8 |
| 27 (CH2) | 70.8 |
| 28 (CH3) | 26.9 |
| 27a (CH3) | 58.7 |
