Spektraris NMR
rel-(2R,3S,6R,7S,8S,9S,13R,14S,15S)-(4E,11E)-8,14,15-Triacetoxy-3-(benzoyloxy)-6,9-epoxy-9-hydroxy-7
Common Name: rel-(2R,3S,6R,7S,8S,9S,13R,14S,15S)-(4E,11E)-8,14,15-Triacetoxy-3-(benzoyloxy)-6,9-epoxy-9-hydroxy-7
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C38H48O12/c1-11-21(2)33(42)48-31-32(46-25(6)40)38(44)35(8,9)18-17-22(3)30(45-24(5)39)37(49-26(7)41)19-23(4)29(28(37)20-36(31,10)50-38)47-34(43)27-15-13-12-14-16-27/h11-18,20,22-23,29-32,44H,19H2,1-10H3/b18-17+,21-11+,28-20+/t22-,23-,29+,30+,31-,32+,36+,37-,38+/m1/s1
InChIKey: InChIKey=KVZGUGJXCMNABM-MVWFPCROSA-N
Formula: C38H48O12
Molecular Weight: 696.781979
Exact Mass: 696.314577
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) | 38.6 |
| 2 (CH) | 38.1 |
| 3 (CH) | 79.5 |
| 4 (C) | 133.5 |
| 5 (CH) | 139.8 |
| 6 (C) | 82.3 |
| 7 (CH) | 73 |
| 8 (CH) | 70.6 |
| 9 (C) | 104.8 |
| 10 (C) | 42.1 |
| 11 (CH) | 139.5 |
| 12 (CH) | 134.5 |
| 13 (CH) | 39 |
| 14 (CH) | 79.1 |
| 15 (C) | 91.2 |
| 16 (CH3) | 19.6 |
| 17 (CH3) | 21.2 |
| 18 (CH3) | 23.5 |
| 19 (CH3) | 20.3 |
| 20 (CH3) | 19.9 |
| 3a (C) | 165.8 |
| 3b (C) | 130.8 |
| 3c (CH) | 129.9 |
| 3d (CH) | 132.4 |
| 3e (CH) | 128 |
| 3f (CH) | 132.4 |
| 3g (CH) | 129.9 |
| 7a (C) | 165.3 |
| 7b (C) | 127.6 |
| 7c (CH) | 137.9 |
| 7d (CH3) | 14.3 |
| 7ba (CH3) | 12 |
| 8a (C) | 169.2 |
| 8b (CH3) | 20.6 |
| 14a (C) | 170.4 |
| 14b (CH3) | 20.7 |
| 15a (C) | 168.6 |
| 15b (CH3) | 22.4 |
