Spektraris NMR
(1S,2S,3aR,5S,6E,9S,13R,13aR)-13-Acetoxy-1-(benzoyloxy)-9-(cinnamoyloxy)-1,2,3,3a,5,8,9,10,11,12,13,13a-dodecahydro-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one
Common Name: (1S,2S,3aR,5S,6E,9S,13R,13aR)-13-Acetoxy-1-(benzoyloxy)-9-(cinnamoyloxy)-1,2,3,3a,5,8,9,10,11,12,13,13a-dodecahydro-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one
Synonyms: (1S,2S,3aR,5S,6E,9S,13R,13aR)-13-Acetoxy-1-(benzoyloxy)-9-(cinnamoyloxy)-1,2,3,3a,5,8,9,10,11,12,13,13a-dodecahydro-3a-hydroxy-2,5,8,8-tetramethyl-12-methylene-4H-cyclopentacyclododecene-4-one
CAS Registry Number:
InChI: InChI=1S/C38H44O8/c1-24-17-19-30(45-31(40)20-18-28-13-9-7-10-14-28)37(5,6)22-21-25(2)35(41)38(43)23-26(3)34(32(38)33(24)44-27(4)39)46-36(42)29-15-11-8-12-16-29/h7-16,18,20-22,25-26,30,32-34,43H,1,17,19,23H2,2-6H3/b20-18+,22-21+/t25-,26-,30-,32-,33-,34-,38+/m0/s1
InChIKey: InChIKey=BPSLLHCOGQQAAK-JVCJJWHTSA-N
Formula: C38H44O8
Molecular Weight: 628.752597
Exact Mass: 628.303618
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Jakupovic, J., Jeske, F., Morgenstern, T., Tsichritzis, F., Marco, J.A., Berendsohn, W. Phytochemistry (1998) 47, 1583-600
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) | 46.8 |
| 2 (CH) | 38.5 |
| 3 (CH) | 78.2 |
| 4 (CH) | 50.5 |
| 5 (CH) | 73.3 |
| 6 (C) | 142.4 |
| 7 (CH2) | 27 |
| 8 (CH2) | 27.6 |
| 9 (CH) | 79.6 |
| 10 (C) | 41 |
| 11 (CH) | 137 |
| 12 (CH) | 129.1 |
| 13 (CH) | 44.3 |
| 14 (C) | 212.9 |
| 15 (C) | 84.7 |
| 16 (CH3) | 14.1 |
| 17 (CH2) | 114.7 |
| 18 (CH3) | 27.2 |
| 19 (CH3) | 18.2 |
| 20 (CH3) | 21.7 |
| 3a (C) | 166.1 |
| 3b (C) | 129.8 |
| 3c (CH) | 129.9 |
| 3d (CH) | 128.4 |
| 3e (CH) | 133.1 |
| 3f (CH) | 128.4 |
| 3g (CH) | 129.9 |
| 5a (C) | 169.3 |
| 5b (CH3) | 20.8 |
| 9a (C) | 166.8 |
| 9b (CH) | 118.2 |
| 9c (CH) | 144.9 |
| 9d (C) | 134.3 |
| 9e (CH) | 128.1 |
| 9f (CH) | 128.9 |
| 9g (CH) | 130.3 |
| 9h (CH) | 128.9 |
| 9i (CH) | 128.1 |
