Spektraris NMR
(1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8-tetramethyl-4,9,11-triacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a-ol
Common Name: (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8-tetramethyl-4,9,11-triacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a-ol
Synonyms: (1S,2S,3aR,4S,5S,6E,9R,11R,12E,13aS)-1-(Benzoyloxy)-2,5,8,8-tetramethyl-4,9,11-triacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-3a-ol
CAS Registry Number:
InChI: InChI=1S/C33H44O10/c1-19-13-14-32(6,7)28(41-22(4)36)16-27(40-21(3)35)25(18-34)15-26-29(43-31(38)24-11-9-8-10-12-24)20(2)17-33(26,39)30(19)42-23(5)37/h8-15,19-20,26-30,34,39H,16-18H2,1-7H3/b14-13+,25-15+/t19-,20-,26-,27+,28+,29-,30-,33+/m0/s1
InChIKey: InChIKey=TWNFZRPZTDQRKA-JGQOALDISA-N
Formula: C33H44O10
Molecular Weight: 600.697727
Exact Mass: 600.293448
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lu, Z.Q., Guan, S.H., Li, X.N., Chen, G.T., Zhang, J.Q., Huang, H.L., Liu, X., Guo, D.A. J Nat Prod (2008) 71, 873-6
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 (CH) | 36.4 |
| 3 (CH) | 81.8 |
| 4 (CH) | 47.1 |
| 5 (CH) | 124.2 |
| 6 (C) | 138.2 |
| 7 (CH) | 70.8 |
| 8 (CH2) | 33.7 |
| 9 (CH) | 73.4 |
| 10 (C) | 39.8 |
| 11 (CH) | 139 |
| 12 (CH) | 128.5 |
| 13 (CH) | 39.5 |
| 14 (CH) | 80.5 |
| 15 (C) | 83.5 |
| 16 (CH3) | 13.4 |
| 17 (CH2) | 60.3 |
| 18 (CH3) | 20.5 |
| 19 (CH3) | 22.6 |
| 20 (CH3) | 19.2 |
| 3a (C) | 166.3 |
| 3b (C) | 129.8 |
| 3c (CH) | 129.8 |
| 3d (CH) | 128.5 |
| 3e (CH) | 133.1 |
| 3f (CH) | 128.5 |
| 3g (CH) | 129.8 |
| 7a (C) | 169.2 |
| 7b (CH3) | 19.8 |
| 9a (C) | 169.8 |
| 9b (CH3) | 21 |
| 14a (C) | 171 |
| 14b (CH3) | 20.9 |
