Spektraris NMR
CHEMBL504131
Common Name: CHEMBL504131
Synonyms: CHEMBL504131
CAS Registry Number:
InChI: InChI=1S/C39H48O15/c1-20-17-18-37(9,10)35(52-26(7)44)32(50-24(5)42)31(49-23(4)41)21(2)30(48-22(3)40)29-34(51-25(6)43)38(11,19-39(29,33(20)46)53-27(8)45)54-36(47)28-15-13-12-14-16-28/h12-18,20,29-32,34-35H,2,19H2,1,3-11H3/b18-17+/t20-,29-,30-,31-,32+,34+,35+,38+,39+/m0/s1
InChIKey: InChIKey=FNACLYUOYPRWGC-AISMXQSVSA-N
Formula: C39H48O15
Molecular Weight: 756.79093
Exact Mass: 756.299321
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) | 46.6 |
| 2 (C) | 88.6 |
| 3 (CH) | 78.6 |
| 4 (CH) | 46.4 |
| 5 (CH) | 70.5 |
| 6 (C) | 139.1 |
| 7 (CH) | 66.8 |
| 8 (CH) | 69.6 |
| 9 (CH) | 81.3 |
| 10 (C) | 40 |
| 11 (CH) | 134.8 |
| 12 (CH) | 130.6 |
| 13 (CH) | 43.5 |
| 14 (C) | 203.7 |
| 15 (C) | 91.1 |
| 16 (CH3) | 18.9 |
| 17 (CH2) | 120.4 |
| 18 (CH3) | 25 |
| 19 (CH3) | 23.4 |
| 20 (CH3) | 19.5 |
| 2a (C) | 165.3 |
| 2b (C) | 130.7 |
| 2c (CH) | 130.1 |
| 2d (CH) | 128.4 |
| 2e (CH) | 133.2 |
| 2f (CH) | 128.4 |
| 2g (CH) | 130.1 |
| 3a (C) | 169.9 |
| 3b (CH3) | 21.5 |
| 5a (C) | 169.5 |
| 5b (CH3) | 20.9 |
| 7a (C) | 169.4 |
| 7b (CH3) | 21.3 |
| 8a (C) | 169.4 |
| 8b (CH3) | 21.3 |
| 9a (C) | 169.3 |
| 9b (CH3) | 20.6 |
| 15a (C) | 168.5 |
| 15b (CH3) | 20.9 |
