Spektraris NMR
Daturametelins H
Common Name: Daturametelins H
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H46O9/c1-17-14-25(42-31(40)21(17)16-41-32-30(39)29(38)28(37)26(15-35)43-32)18(2)22-10-11-23-20-9-8-19-6-5-7-27(36)34(19,4)24(20)12-13-33(22,23)3/h5-9,18,20,22-26,28-30,32,35,37-39H,10-16H2,1-4H3/t18-,20-,22+,23-,24-,25?,26+,28+,29-,30+,32+,33+,34-/m0/s1
InChIKey: InChIKey=FRPYXURUKGDIHX-ZOMDGWCMSA-N
Formula: C34H46O9
Molecular Weight: 598.72494
Exact Mass: 598.314183
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Ma, L., Xie, C.M., Li, J., Lou, F.C., Hu, L.H. Chem Biodiversity (2006) 3, 180-6
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) | 207.6 |
| 2 (CH) | 126.2 |
| 3 (CH) | 143.5 |
| 4 (CH) | 118.8 |
| 5 (C) | 157.9 |
| 6 (CH) | 128.9 |
| 7 (CH) | 136.6 |
| 8 (CH) | 40.8 |
| 9 (CH) | 39.7 |
| 10 (C) | 49.1 |
| 11 (CH2) | 25.4 |
| 12 (CH2) | 41.5 |
| 13 (C) | 45.4 |
| 14 (CH) | 53.5 |
| 15 (CH2) | 24.2 |
| 16 (CH2) | 28.6 |
| 17 (CH) | 52.7 |
| 18 (CH3) | 12.7 |
| 19 (CH3) | 21 |
| 20 (CH) | 39.7 |
| 21 (CH3) | 14.1 |
| 22 (CH) | 80.5 |
| 23 (CH2) | 31.3 |
| 24 (C) | 160.6 |
| 25 (C) | 124.1 |
| 26 (C) | 169 |
| 27 (CH2) | 64 |
| 28 (CH3) | 21.2 |
| 1' (CH) | 104.4 |
| 2' (CH) | 75.5 |
| 3' (CH) | 78.5 |
| 4' (CH) | 72 |
| 5' (CH) | 78.5 |
| 6' (CH2) | 63.2 |
