Spektraris NMR
(1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13aalpha-Octahydro-1beta,2alpha,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione
Common Name: (1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13aalpha-Octahydro-1beta,2alpha,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione
Synonyms: (1R,5R,6E,10R,11S,13R)-2,3,3a,10,11,12,13,13aalpha-Octahydro-1beta,2alpha,3abeta,10,13-pentaacetoxy-2,5,8,8-tetramethyl-11-(isobutyryloxy)-12-methylene-1H-cyclopentacyclododecene-4,9(5H,8H)-dione
CAS Registry Number:
InChI: InChI=1S/C34H46O14/c1-16(2)31(42)46-26-18(4)25(43-19(5)35)24-30(45-21(7)37)33(12,47-22(8)38)15-34(24,48-23(9)39)28(40)17(3)13-14-32(10,11)29(41)27(26)44-20(6)36/h13-14,16-17,24-27,30H,4,15H2,1-3,5-12H3/b14-13+/t17-,24+,25+,26+,27-,30-,33-,34-/m1/s1
InChIKey: InChIKey=MTJFUGKCVVWIBD-PNIRBJDYSA-N
Formula: C34H46O14
Molecular Weight: 678.721964
Exact Mass: 678.288756
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Appendino, G., Jakupovic, S., Tron, G.C., Jakupovic, J., Milon, V., Ballero, M. J Nat Prod (1998) 61, 749-56
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) | 86 |
| 3 (CH) | 77.9 |
| 4 (CH) | 49.4 |
| 5 (CH) | 68.1 |
| 6 (C) | 143.4 |
| 7 (CH) | 67.4 |
| 8 (CH) | 74.5 |
| 9 (C) | 205.3 |
| 10 (C) | 48.4 |
| 11 (CH) | 136 |
| 12 (CH) | 133.5 |
| 13 (CH) | 44.7 |
| 14 (C) | 210.5 |
| 15 (C) | 91.5 |
| 16 (CH3) | 17.6 |
| 17 (CH2) | 112.9 |
| 18 (CH3) | 22.6 |
| 19 (CH3) | 27.7 |
| 20 (CH3) | 20.3 |
| 2a (C) | 170.4 |
| 2b (CH3) | 22 |
| 3a (C) | 170.1 |
| 3b (CH3) | 21.3 |
| 5a (C) | 169.9 |
| 5b (CH3) | 21.1 |
| 7a (C) | 175.6 |
| 7b (CH) | 33.5 |
| 7c (CH3) | 18.9 |
| 7ba (CH3) | 18.6 |
| 8a (C) | 169.3 |
| 8b (CH3) | 20.8 |
| 15a (C) | 169.1 |
| 15b (CH3) | 20.3 |
