Spektraris NMR
rel-(2R,3R,6S,7R,8R,9S,13S,15R)-(4E,11E)-2,6,7,8,9,15-Hexaacetoxy-3-(benzoyloxy)-14-oxojatropha-4,11
Common Name: rel-(2R,3R,6S,7R,8R,9S,13S,15R)-(4E,11E)-2,6,7,8,9,15-Hexaacetoxy-3-(benzoyloxy)-14-oxojatropha-4,11
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C39H48O15/c1-21-17-18-36(8,9)33(49-23(3)41)30(48-22(2)40)34(50-24(4)42)37(10,52-25(5)43)19-29-32(51-35(47)28-15-13-12-14-16-28)38(11,53-26(6)44)20-39(29,31(21)46)54-27(7)45/h12-19,21,30,32-34H,20H2,1-11H3/b18-17+,29-19+/t21-,30+,32+,33+,34+,37-,38+,39+/m0/s1
InChIKey: InChIKey=JFFQLHCQHIEMAK-IFWSIBGLSA-N
Formula: C39H48O15
Molecular Weight: 756.79093
Exact Mass: 756.299321
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Redei, D., Hohmann, J., Evanics, F., Forgo, P., Szabo, P., Mathe, I. Helv Chim Acta (2003) 86, 280-9
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) | 46.4 |
| 2 (C) | 89.2 |
| 3 (CH) | 77.7 |
| 4 (C) | 137 |
| 5 (CH) | 138.4 |
| 6 (C) | 82.1 |
| 7 (CH) | 77.1 |
| 8 (CH) | 68.5 |
| 9 (CH) | 74.7 |
| 10 (C) | 41.7 |
| 11 (CH) | 140.7 |
| 12 (CH) | 130.1 |
| 13 (CH) | 43.8 |
| 14 (C) | 204.6 |
| 15 (C) | 92 |
| 16 (CH3) | 21 |
| 17 (CH3) | 22.9 |
| 18 (CH3) | 27.1 |
| 19 (CH3) | 19.7 |
| 20 (CH3) | 19.6 |
| 2a (C) | 169.4 |
| 2b (CH3) | 21.5 |
| 3a (C) | 165.5 |
| 3b (C) | 130.3 |
| 3c (CH) | 130.7 |
| 3d (CH) | 133.9 |
| 3e (CH) | 129.2 |
| 3f (CH) | 133.9 |
| 3g (CH) | 130.7 |
| 6a (C) | 169.9 |
| 6b (CH3) | 21.6 |
| 7a (C) | 170.1 |
| 7b (CH3) | 21.6 |
| 8a (C) | 170.2 |
| 8b (CH3) | 21.9 |
| 9a (C) | 171 |
| 9b (CH3) | 22.3 |
| 15a (C) | 171.2 |
| 15b (CH3) | 23 |
