Spektraris NMR
(1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-1,11-Bis(benzoyloxy)-2,5,8,8-tetramethyl-3a,4-diacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-9-one
Common Name: (1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-1,11-Bis(benzoyloxy)-2,5,8,8-tetramethyl-3a,4-diacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-9-one
Synonyms: (1S,2R,3aR,4R,5R,6E,11R,12E,13aS)-1,11-Bis(benzoyloxy)-2,5,8,8-tetramethyl-3a,4-diacetoxy-12-(hydroxymethyl)-2,3,3a,4,5,8,9,10,11,13a-decahydro-1H-cyclopentacyclododecene-9-one
CAS Registry Number:
InChI: InChI=1S/C38H44O10/c1-23-17-18-37(5,6)32(42)20-31(46-35(43)27-13-9-7-10-14-27)29(22-39)19-30-33(47-36(44)28-15-11-8-12-16-28)24(2)21-38(30,48-26(4)41)34(23)45-25(3)40/h7-19,23-24,30-31,33-34,39H,20-22H2,1-6H3/b18-17+,29-19+/t23-,24-,30+,31-,33+,34-,38-/m1/s1
InChIKey: InChIKey=ADONXPDCJFWYAQ-KMXGTDMESA-N
Formula: C38H44O10
Molecular Weight: 660.751407
Exact Mass: 660.293448
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) | 43.7 |
| 2 (CH) | 37.9 |
| 3 (CH) | 86.2 |
| 4 (CH) | 43.9 |
| 5 (CH) | 127.4 |
| 6 (C) | 139.9 |
| 7 (CH) | 72.6 |
| 8 (CH2) | 43.5 |
| 9 (C) | 207.7 |
| 10 (C) | 49.1 |
| 11 (CH) | 133 |
| 12 (CH) | 134.2 |
| 13 (CH) | 37.7 |
| 14 (CH) | 75.3 |
| 15 (C) | 92.2 |
| 16 (CH3) | 19.2 |
| 17 (CH2) | 63 |
| 18 (CH3) | 25.5 |
| 19 (CH3) | 24.7 |
| 20 (CH3) | 23.2 |
| 3a (C) | 165.2 |
| 3b (C) | 130 |
| 3c (CH) | 129.2 |
| 3d (CH) | 128 |
| 3e (CH) | 132.6 |
| 3f (CH) | 128 |
| 3g (CH) | 129.2 |
| 7a (C) | 166.5 |
| 7b (C) | 129.6 |
| 7c (CH) | 129.3 |
| 7d (CH) | 128.1 |
| 7e (CH) | 132.56 |
| 7f (CH) | 128.1 |
| 7g (CH) | 129.3 |
| 14a (C) | 170.1 |
| 14b (CH3) | 22.1 |
| 15a (C) | 169.9 |
| 15b (CH3) | 21 |
