Spektraris NMR
rel-(2S,3S,6S,7R,8R,9S,13S,14S)-(4Z,11E)-6,7,8,9,14-Pentaacetoxy-3-(benzoyloxy)jatropha-1(15),4,11-t
Common Name: rel-(2S,3S,6S,7R,8R,9S,13S,14S)-(4Z,11E)-6,7,8,9,14-Pentaacetoxy-3-(benzoyloxy)jatropha-1(15),4,11-t
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C37H46O12/c1-20-16-17-36(8,9)33(46-24(5)40)32(45-23(4)39)34(47-25(6)41)37(10,49-26(7)42)19-29-28(30(20)44-22(3)38)18-21(2)31(29)48-35(43)27-14-12-11-13-15-27/h11-21,30-34H,1-10H3/b17-16+,29-19-/t20-,21-,30-,31-,32+,33+,34+,37-/m0/s1
InChIKey: InChIKey=GVIPFYISIGXNAQ-LVQYMDQSSA-N
Formula: C37H46O12
Molecular Weight: 682.755362
Exact Mass: 682.298927
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 (CH) | 139 |
| 2 (CH) | 42.5 |
| 3 (CH) | 75.1 |
| 4 (C) | 142 |
| 5 (CH) | 130 |
| 6 (C) | 82 |
| 7 (CH) | 77.7 |
| 8 (CH) | 70 |
| 9 (CH) | 75.9 |
| 10 (C) | 40 |
| 11 (CH) | 138 |
| 12 (CH) | 133 |
| 13 (CH) | 45.5 |
| 14 (CH) | 77.5 |
| 15 (C) | 141.5 |
| 16 (CH3) | 13.4 |
| 17 (CH3) | 23.9 |
| 18 (CH3) | 28.5 |
| 19 (CH3) | 23.2 |
| 20 (CH3) | 19.4 |
| 3a (C) | 165.9 |
| 3b (C) | 131 |
| 3c (CH) | 130.4 |
| 3d (CH) | 133.6 |
| 3e (CH) | 129 |
| 3f (CH) | 133.6 |
| 3g (CH) | 130.4 |
| 6a (C) | 171 |
| 6b (CH3) | 20.8 |
| 7a (C) | 170.2 |
| 7b (CH3) | 22.3 |
| 8a (C) | 170.5 |
| 8b (CH3) | 21.5 |
| 9a (C) | 169.8 |
| 9b (CH3) | 21 |
| 14a (C) | 171 |
| 14b (CH3) | 21.4 |
