Spektraris NMR
rel-(2R,3R,6R,7R,8R,9S,13S,15R)-(4E,11E)-2,7,8,9-Tetraacetoxy-3-(benzoyloxy)-6,15-dihydroxy-14-oxoja
Common Name: rel-(2R,3R,6R,7R,8R,9S,13S,15R)-(4E,11E)-2,7,8,9-Tetraacetoxy-3-(benzoyloxy)-6,15-dihydroxy-14-oxoja
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C35H44O13/c1-19-15-16-32(6,7)29(45-21(3)37)26(44-20(2)36)30(46-22(4)38)33(8,42)17-25-28(47-31(41)24-13-11-10-12-14-24)34(9,48-23(5)39)18-35(25,43)27(19)40/h10-17,19,26,28-30,42-43H,18H2,1-9H3/b16-15+,25-17+/t19-,26+,28+,29+,30+,33+,34+,35+/m0/s1
InChIKey: InChIKey=YGSDUKGUMWEUHW-BYSYZGQPSA-N
Formula: C35H44O13
Molecular Weight: 672.717414
Exact Mass: 672.278191
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) | 45.3 |
| 2 (C) | 89.2 |
| 3 (CH) | 76.7 |
| 4 (C) | 142.6 |
| 5 (CH) | 136.7 |
| 6 (C) | 76.1 |
| 7 (CH) | 78.8 |
| 8 (CH) | 70.3 |
| 9 (CH) | 75.1 |
| 10 (C) | 39.9 |
| 11 (CH) | 139.6 |
| 12 (CH) | 131.5 |
| 13 (CH) | 44.2 |
| 14 (C) | 211.6 |
| 15 (C) | 85.9 |
| 16 (CH3) | 20.6 |
| 17 (CH3) | 25.7 |
| 18 (CH3) | 25.6 |
| 19 (CH3) | 20.5 |
| 20 (CH3) | 19.5 |
| 2a (C) | 169.8 |
| 2b (CH3) | 20.8 |
| 3a (C) | 165.5 |
| 3b (C) | 129.9 |
| 3c (CH) | 130 |
| 3d (CH) | 133.2 |
| 3e (CH) | 128.5 |
| 3f (CH) | 133.2 |
| 3g (CH) | 130 |
| 7a (C) | 170.3 |
| 7b (CH3) | 21.3 |
| 8a (C) | 170.4 |
| 8b (CH3) | 21.5 |
| 9a (C) | 171.8 |
| 9b (CH3) | 22.3 |
