Spektraris NMR
Daturametelins I
Common Name: Daturametelins I
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/h5-6,13,17,20-25,27-30,32,35-36,38-40H,7-12,14-15H2,1-4H3/t17-,20+,21-,22-,23+,24+,25+,27-,28+,29-,30+,32+,33+,34-/m0/s1
InChIKey: InChIKey=ZKPXDCPRHDFPTL-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) | 212 |
| 2 (CH2) | 40.9 |
| 3 (CH) | 126.6 |
| 4 (CH) | 130.6 |
| 5 (C) | 145.6 |
| 6 (CH) | 129.1 |
| 7 (CH) | 65.4 |
| 8 (CH) | 38.9 |
| 9 (CH) | 35.4 |
| 10 (C) | 54.4 |
| 11 (CH2) | 25.4 |
| 12 (CH2) | 41 |
| 13 (C) | 44.3 |
| 14 (CH) | 51.1 |
| 15 (CH2) | 25.4 |
| 16 (CH2) | 28.7 |
| 17 (CH) | 53.6 |
| 18 (CH3) | 12.6 |
| 19 (CH3) | 20.4 |
| 20 (CH) | 40.9 |
| 21 (CH3) | 14.2 |
| 22 (CH) | 80.6 |
| 23 (CH2) | 31.2 |
| 24 (C) | 160.7 |
| 25 (C) | 124.1 |
| 26 (C) | 169 |
| 27 (CH2) | 64 |
| 28 (CH3) | 21.2 |
| 1' (CH) | 104.4 |
| 2' (CH) | 75.4 |
| 3' (CH) | 78.4 |
| 4' (CH) | 72 |
| 5' (CH) | 78.5 |
| 6' (CH2) | 63.2 |
