Spektraris NMR
(1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate)
Common Name: (1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate)
Synonyms: (1R)-1-Isopropyl-3abeta,6-dimethyl-1,2,3,3a,4,7,8,8aalpha-octahydroazulene-1beta,3alpha,4beta,8alpha-tetraol 3-acetate 4-benzoate 8-(4-hydroxybenzoate)
CAS Registry Number:
InChI: InChI=1S/C31H36O8/c1-18(2)31(36)17-26(37-20(4)32)30(5)25(39-29(35)21-9-7-6-8-10-21)16-19(3)15-24(27(30)31)38-28(34)22-11-13-23(33)14-12-22/h6-14,16,18,24-27,33,36H,15,17H2,1-5H3/t24-,25-,26-,27+,30-,31+/m0/s1
InChIKey: InChIKey=HBBWIHLDILZQDU-PMWCCKDCSA-N
Formula: C31H36O8
Molecular Weight: 536.613919
Exact Mass: 536.241018
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ahmed, A.A., Bishr, M.M., El-Shanawany, M.A., Attia, E.Z., Ross, S.A., Pare, P.W. Phytochemistry (2005) 66, 1680-4
Species:
Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Daucanes; 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 (C) | 51.2 |
| 2 (CH) | 79.8 |
| 3 (CH2) | 39.4 |
| 4 (C) | 85.7 |
| 5 (CH) | 54.7 |
| 6 (CH) | 69.5 |
| 7 (CH2) | 41.1 |
| 8 (C) | 131.6 |
| 9 (CH) | 128.4 |
| 10 (CH) | 75.9 |
| 11 (CH) | 37.1 |
| 12 (CH3) | 18.1 |
| 13 (CH3) | 17.6 |
| 14 (CH3) | 26 |
| 15 (CH3) | 15.5 |
| 1' (C) | 166.4 |
| 2' (C) | 122.3 |
| 3' (CH) | 132.1 |
| 4' (CH) | 115.5 |
| 5' (C) | 160.5 |
| 6' (CH) | 115.5 |
| 7' (CH) | 132.1 |
| 1'' (C) | 165.9 |
| 2'' (C) | 131.5 |
| 3'' (CH) | 129.5 |
| 4'' (CH) | 128.5 |
| 5'' (CH) | 133.2 |
| 6'' (CH) | 128.5 |
| 7'' (CH) | 129.5 |
| 2a (C) | 170 |
| 2b (CH3) | 20.9 |
