Spektraris NMR
Daturametelins J
Common Name: Daturametelins J
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C34H48O11/c1-15-12-22(44-31(42)17(15)14-43-32-30(41)29(40)27(38)23(13-35)45-32)16(2)18-8-9-19-25-20(10-11-33(18,19)3)34(4)21(26(37)28(25)39)6-5-7-24(34)36/h5-7,16,18-20,22-23,25-30,32,35,37-41H,8-14H2,1-4H3/t16-,18+,19-,20-,22+,23+,25-,26+,27+,28-,29-,30+,32+,33+,34+/m0/s1
InChIKey: InChIKey=UJZXCVBHMSNJPA-FGAQVDCESA-N
Formula: C34H48O11
Molecular Weight: 632.739631
Exact Mass: 632.319662
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) | 209.2 |
| 2 (CH) | 127.1 |
| 3 (CH) | 142.8 |
| 4 (CH) | 122.5 |
| 5 (C) | 157.9 |
| 6 (CH) | 79.7 |
| 7 (CH) | 74.2 |
| 8 (CH) | 36.8 |
| 9 (CH) | 43.1 |
| 10 (C) | 55.7 |
| 11 (CH2) | 23 |
| 12 (CH2) | 41 |
| 13 (C) | 44.3 |
| 14 (CH) | 51.8 |
| 15 (CH2) | 25.3 |
| 16 (CH2) | 28.7 |
| 17 (CH) | 53.6 |
| 18 (CH3) | 12.6 |
| 19 (CH3) | 20.4 |
| 20 (CH) | 40.9 |
| 21 (CH3) | 14.1 |
| 22 (CH) | 80.6 |
| 23 (CH2) | 31.3 |
| 24 (C) | 160.6 |
| 25 (C) | 124.2 |
| 26 (C) | 169 |
| 27 (CH2) | 64 |
| 28 (CH3) | 21.2 |
| 1' (CH) | 104.5 |
| 2' (CH) | 75.5 |
| 3' (CH) | 78.5 |
| 4' (CH) | 72.1 |
| 5' (CH) | 78.5 |
| 6' (CH2) | 63.2 |
