Spektraris NMR
Daturataturin A
Common Name: Daturataturin A
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H48O10/c1-16-12-24(43-31(41)19(16)15-42-32-30(40)29(39)28(38)25(14-35)44-32)17(2)20-8-9-21-27-22(10-11-33(20,21)3)34(4)18(13-23(27)36)6-5-7-26(34)37/h5,7,13,17,20-25,27-30,32,35-36,38-40H,6,8-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
InChIKey: InChIKey=FYXDMSFPWCORTF-UWOSJZGMSA-N
Formula: C34H48O10
Molecular Weight: 616.740226
Exact Mass: 616.324748
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) | 205.6 |
| 2 (CH) | 127.6 |
| 3 (CH) | 147.7 |
| 4 (CH2) | 34.4 |
| 5 (C) | 141.6 |
| 6 (CH) | 128.4 |
| 7 (CH) | 64.8 |
| 8 (CH) | 36.4 |
| 9 (CH) | 40.5 |
| 10 (C) | 51 |
| 11 (CH2) | 24.7 |
| 12 (CH2) | 40.8 |
| 13 (C) | 43.6 |
| 14 (CH) | 53.2 |
| 15 (CH2) | 25 |
| 16 (CH2) | 28.2 |
| 17 (CH) | 52.2 |
| 18 (CH3) | 12.3 |
| 19 (CH3) | 18.9 |
| 20 (CH) | 39.5 |
| 21 (CH3) | 13.9 |
| 22 (CH) | 80.1 |
| 23 (CH2) | 30.8 |
| 24 (C) | 160.4 |
| 25 (C) | 123.6 |
| 26 (C) | 168.6 |
| 27 (CH2) | 63.6 |
| 28 (CH3) | 20.9 |
| 1' (CH) | 103.9 |
| 2' (CH) | 75 |
| 3' (CH) | 78 |
| 4' (CH) | 71.6 |
| 5' (CH) | 78 |
| 6' (CH2) | 62.8 |
