Spektraris NMR
Daturametelin E
Common Name: Daturametelin E
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C29H42O9S/c1-16-11-25(37-27(32)21(16)15-36-4)20(14-30)23-8-7-22-19-6-5-17-12-18(38-39(33,34)35)13-26(31)29(17,3)24(19)9-10-28(22,23)2/h5,18-20,22-25,30H,6-15H2,1-4H3,(H,33,34,35)/t18-,19+,20+,22+,23-,24+,25-,28+,29+/m1/s1
InChIKey: InChIKey=ULBCDFQMEHBPLS-CUBWEDQWSA-N
Formula: C29H42O9S1
Molecular Weight: 566.705582
Exact Mass: 566.254954
NMR Solvent: C5D5N
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) | 210.3 |
| 2 (CH2) | 39 |
| 3 (CH) | 74.2 |
| 4 (CH2) | 31.4 |
| 5 (C) | 136 |
| 6 (CH) | 126.1 |
| 7 (CH2) | 29.9 |
| 8 (CH) | 33.4 |
| 9 (CH) | 43.1 |
| 10 (C) | 52.9 |
| 11 (CH2) | 22.9 |
| 12 (CH2) | 39.2 |
| 13 (C) | 42.8 |
| 14 (CH) | 56.3 |
| 15 (CH2) | 24.4 |
| 16 (CH2) | 27.2 |
| 17 (CH) | 47.2 |
| 18 (CH3) | 12.3 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 45.9 |
| 21 (CH2) | 58.9 |
| 22 (CH) | 78 |
| 23 (CH2) | 32.1 |
| 24 (C) | 157.5 |
| 25 (C) | 124 |
| 26 (C) | 166.1 |
| 27 (CH2) | 66 |
| 28 (CH3) | 20.2 |
| 27a (CH3) | 57.9 |
