Spektraris NMR
rel-(2S,3S,4S,5E,7S,8S,9S,11E,13S,14S,15R)-7,8,9,14,15-Pentaacetocy-3-(benzoyloxy)jatropha-5,11-dien
Common Name: rel-(2S,3S,4S,5E,7S,8S,9S,11E,13S,14S,15R)-7,8,9,14,15-Pentaacetocy-3-(benzoyloxy)jatropha-5,11-dien
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H48O12/c1-20-16-17-36(9,10)34(47-26(7)41)32(45-24(5)39)31(44-23(4)38)21(2)18-29-30(48-35(43)28-14-12-11-13-15-28)22(3)19-37(29,49-27(8)42)33(20)46-25(6)40/h11-18,20,22,29-34H,19H2,1-10H3/b17-16+,21-18+/t20-,22+,29-,30-,31-,32-,33-,34+,37+/m0/s1
InChIKey: InChIKey=RYTCSZQAOPLOBB-YILSCWOESA-N
Formula: C37H48O12
Molecular Weight: 684.771244
Exact Mass: 684.314577
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Hohmann, J., Forgo, P., Csupor, D., Schlosser, G. Helv Chim Acta (2003) 86, 3386-93
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) | 41.9 |
| 2 (CH) | 37.6 |
| 3 (CH) | 82.3 |
| 4 (CH) | 47 |
| 5 (CH) | 122.1 |
| 6 (C) | 131.9 |
| 7 (CH) | 77 |
| 8 (CH) | 68.9 |
| 9 (CH) | 72.8 |
| 10 (C) | 39.6 |
| 11 (CH) | 136.3 |
| 12 (CH) | 131.9 |
| 13 (CH) | 38.6 |
| 14 (CH) | 80.8 |
| 15 (C) | 93.5 |
| 16 (CH3) | 17.4 |
| 17 (CH3) | 16 |
| 18 (CH3) | 23.1 |
| 19 (CH3) | 20.7 |
| 20 (CH3) | 20 |
| 3a (C) | 165.8 |
| 3b (C) | 130.4 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.6 |
| 3e (CH) | 133.1 |
| 3f (CH) | 128.6 |
| 3g (CH) | 129.8 |
| 7a (C) | 171 |
| 7b (CH3) | 23.1 |
| 8a (C) | 169.8 |
| 8b (CH3) | 21 |
| 9a (C) | 169.2 |
| 9b (CH3) | 20 |
| 14a (C) | 169.8 |
| 14b (CH3) | 21 |
| 15a (C) | 169.8 |
| 15b (CH3) | 21 |
