Spektraris NMR
(3aR)-1,4beta-Dimethyl-6beta-(isobutyryloxy)-7beta-(1-acetoxy-1-methylethyl)-2,3,3abeta,4,5,6,7,8-octahydroazulene-2-one
Common Name: (3aR)-1,4beta-Dimethyl-6beta-(isobutyryloxy)-7beta-(1-acetoxy-1-methylethyl)-2,3,3abeta,4,5,6,7,8-octahydroazulene-2-one
Synonyms: (3aR)-1,4beta-Dimethyl-6beta-(isobutyryloxy)-7beta-(1-acetoxy-1-methylethyl)-2,3,3abeta,4,5,6,7,8-octahydroazulene-2-one
CAS Registry Number:
InChI: InChI=1S/C21H32O5/c1-11(2)20(24)25-19-8-12(3)15-10-18(23)13(4)16(15)9-17(19)21(6,7)26-14(5)22/h11-12,15,17,19H,8-10H2,1-7H3/t12-,15+,17-,19+/m0/s1
InChIKey: InChIKey=DCMJUVYIZMYNQN-MJFFMMMISA-N
Formula: C21H32O5
Molecular Weight: 364.476583
Exact Mass: 364.224974
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 |
| 2 (CH2) | 41.2 |
| 3 (C) | 208 |
| 4 (C) | 135.1 |
| 5 (C) | 173.9 |
| 6 (CH2) | 25.5 |
| 7 (CH) | 46.2 |
| 8 (CH) | 71 |
| 9 (CH2) | 40.1 |
| 10 (CH) | 33.3 |
| 11 (C) | 84.3 |
| 12 (CH3) | 24.7 |
| 13 (CH3) | 24 |
| 14 (CH3) | 22.7 |
| 15 (CH3) | 8 |
| 8a (C) | 175.9 |
| 8b (CH) | 34.3 |
| 8c (CH3) | 19.1 |
| 8ba (CH3) | 18.6 |
| 11a (C) | 170.2 |
| 11b (CH3) | 22.6 |
