6-[3-Hydroxy-1-(beta-D-glucopyranosyloxy)butyl]-3beta,7beta-dimethyl-3,3aalpha,4,7,8,8aalpha-hexahydro-2H-cyclohepta[b]furan-2-one

6-[3-Hydroxy-1-(beta-D-glucopyranosyloxy)butyl]-3beta,7beta-dimethyl-3,3aalpha,4,7,8,8aalpha-hexahydro-2H-cyclohepta[b]furan-2-one

Common Name: 6-[3-Hydroxy-1-(beta-D-glucopyranosyloxy)butyl]-3beta,7beta-dimethyl-3,3aalpha,4,7,8,8aalpha-hexahydro-2H-cyclohepta[b]furan-2-one

Synonyms: 6-[3-Hydroxy-1-(beta-D-glucopyranosyloxy)butyl]-3beta,7beta-dimethyl-3,3aalpha,4,7,8,8aalpha-hexahydro-2H-cyclohepta[b]furan-2-one

CAS Registry Number:

InChI: InChI=1S/C21H34O9/c1-9-6-14-13(11(3)20(27)28-14)5-4-12(9)15(7-10(2)23)29-21-19(26)18(25)17(24)16(8-22)30-21/h4,9-11,13-19,21-26H,5-8H2,1-3H3/t9-,10?,11-,13+,14+,15?,16+,17+,18-,19+,21+/m0/s1

InChIKey: InChIKey=NVLSWZADLQKBJW-BHRNXAMVSA-N

Formula: C21H34O9

Molecular Weight: 430.490084

Exact Mass: 430.220283

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Piacente, S., Pizza, C., DeTommasi, N., DeSimone, F. Phytochemistry (1996) 41, 1357-60

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Xanthanes; 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) 147.6
2 (CH) 80
3 (CH2) 44.4
4 (CH) 66.6
5 (CH) 128.6
6 (CH2) 22.7
7 (CH) 40.7
8 (CH) 83
9 (CH2) 37.3
10 (CH) 33.1
11 (CH) 42.5
12 (C) 179.1
13 (CH3) 10.7
14 (CH3) 20.9
15 (CH3) 22.6
1' (CH) 100
2' (CH) 75.2
3' (CH) 77.9
4' (CH) 71.3
5' (CH) 78
6' (CH2) 62.9