Spektraris NMR
CHEMBL500267
Common Name: CHEMBL500267
Synonyms: CHEMBL500267
CAS Registry Number:
InChI: InChI=1S/C35H42O12/c1-18-15-16-34(8,9)32(41)30(45-23(6)38)29(46-33(42)25-13-11-10-12-14-25)20(3)28(44-22(5)37)26-27(43-21(4)36)19(2)17-35(26,31(18)40)47-24(7)39/h10-16,18-19,26-30H,3,17H2,1-2,4-9H3/b16-15+/t18-,19-,26+,27-,28-,29-,30+,35+/m0/s1
InChIKey: InChIKey=YOAHCTQIURAMTM-PISILSIWSA-N
Formula: C35H42O12
Molecular Weight: 654.702127
Exact Mass: 654.267627
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Liu, L.G., Tan, R.X. J Nat Prod (2001) 64, 1064-8
Species:
Notes: Family : Terpenoids, Type : Diterpenoids, Group : Jatrophanes; 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 (CH2) | 44.8 |
| 2 (CH) | 38.5 |
| 3 (CH) | 76.7 |
| 4 (CH) | 49.5 |
| 5 (CH) | 72.3 |
| 6 (C) | 136.7 |
| 7 (CH) | 63.9 |
| 8 (CH) | 73.9 |
| 9 (C) | 204.6 |
| 10 (C) | 49.2 |
| 11 (CH) | 135.2 |
| 12 (CH) | 133.4 |
| 13 (CH) | 43.3 |
| 14 (C) | 204 |
| 15 (C) | 90.3 |
| 16 (CH3) | 13.6 |
| 17 (CH2) | 123.7 |
| 18 (CH3) | 23.8 |
| 19 (CH3) | 25.8 |
| 20 (CH3) | 20.3 |
| 3a (C) | 170.1 |
| 3b (CH3) | 20.6 |
| 5a (C) | 169.3 |
| 5b (CH3) | 20.4 |
| 7a (C) | 165.8 |
| 7b (C) | 129.2 |
| 7c (CH) | 129.9 |
| 7d (CH) | 128.5 |
| 7e (CH) | 133.5 |
| 7f (CH) | 128.5 |
| 7g (CH) | 129.9 |
| 8a (C) | 169 |
| 8b (CH3) | 21.2 |
| 15a (C) | 169.8 |
| 15b (CH3) | 20.7 |
