Spektraris NMR
(3aR)-1,4beta-Dimethyl-6beta-(propanoyloxy)-7beta-(1-acetoxy-1-methylethyl)-2,3,3abeta,4,5,6,7,8-octahydroazulene-2-one
Common Name: (3aR)-1,4beta-Dimethyl-6beta-(propanoyloxy)-7beta-(1-acetoxy-1-methylethyl)-2,3,3abeta,4,5,6,7,8-octahydroazulene-2-one
Synonyms: (3aR)-1,4beta-Dimethyl-6beta-(propanoyloxy)-7beta-(1-acetoxy-1-methylethyl)-2,3,3abeta,4,5,6,7,8-octahydroazulene-2-one
CAS Registry Number:
InChI: InChI=1S/C20H30O5/c1-7-19(23)24-18-8-11(2)14-10-17(22)12(3)15(14)9-16(18)20(5,6)25-13(4)21/h11,14,16,18H,7-10H2,1-6H3/t11-,14+,16-,18+/m0/s1
InChIKey: InChIKey=FRKUVKGUKRMCGL-LSJNVOPQSA-N
Formula: C20H30O5
Molecular Weight: 350.449965
Exact Mass: 350.209324
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Lee, I.K., Lee, J.H., Hwang, E.I., Yun, B.S. Chem Pharm Bull (2008) 56, 1483-5
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Guaianes; 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 (CH) | 51.4 |
| 2 (CH2) | 41.4 |
| 3 (C) | 208.3 |
| 4 (C) | 135.3 |
| 5 (C) | 174.1 |
| 6 (CH2) | 25.7 |
| 7 (CH) | 46.4 |
| 8 (CH) | 71.4 |
| 9 (CH2) | 40.3 |
| 10 (CH) | 33.5 |
| 11 (C) | 84.6 |
| 12 (CH3) | 24.9 |
| 13 (CH3) | 24.2 |
| 14 (CH3) | 22.9 |
| 15 (CH3) | 8.2 |
| 8a (C) | 173.5 |
| 8b (CH2) | 28.3 |
| 8c (CH3) | 9.3 |
| 11a (C) | 170.5 |
| 11b (CH3) | 22.8 |
