Spektraris NMR
CHEMBL473031
Common Name: CHEMBL473031
Synonyms: CHEMBL473031
CAS Registry Number:
InChI: InChI=1S/C30H40O12/c1-14-11-12-29(9,10)28(37)26(41-20(7)34)25(40-19(6)33)16(3)24(39-18(5)32)22-23(38-17(4)31)15(2)13-30(22,27(14)36)42-21(8)35/h11-12,14-15,22-26H,3,13H2,1-2,4-10H3/b12-11+/t14-,15-,22+,23-,24-,25-,26+,30+/m0/s1
InChIKey: InChIKey=UPTNFUQUSAAOHY-XCAXMEGUSA-N
Formula: C30H40O12
Molecular Weight: 592.632566
Exact Mass: 592.251977
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) | 44.7 |
| 2 (CH) | 38.5 |
| 3 (CH) | 76.5 |
| 4 (CH) | 49.5 |
| 5 (CH) | 71.8 |
| 6 (C) | 136.9 |
| 7 (CH) | 63.7 |
| 8 (CH) | 73.6 |
| 9 (C) | 205.1 |
| 10 (C) | 49.2 |
| 11 (CH) | 135 |
| 12 (CH) | 133.5 |
| 13 (CH) | 43.3 |
| 14 (C) | 203.9 |
| 15 (C) | 90.3 |
| 16 (CH3) | 13.6 |
| 17 (CH2) | 123 |
| 18 (CH3) | 23.7 |
| 19 (CH3) | 25.7 |
| 20 (CH3) | 20.7 |
| 3a (C) | 168.8 |
| 3b (CH3) | 21.2 |
| 5a (C) | 170.2 |
| 5b (CH3) | 20.9 |
| 7a (C) | 170.2 |
| 7b (CH3) | 20.7 |
| 8a (C) | 169.8 |
| 8b (CH3) | 20.5 |
| 15a (C) | 169 |
| 15b (CH3) | 20.1 |
