(1S,3abeta,8aalpha)-1alpha-Methyl-4alpha-(hydroxymethyl)-4-hydroxy-7beta-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one

(1S,3abeta,8aalpha)-1alpha-Methyl-4alpha-(hydroxymethyl)-4-hydroxy-7beta-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one

Common Name: (1S,3abeta,8aalpha)-1alpha-Methyl-4alpha-(hydroxymethyl)-4-hydroxy-7beta-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one

Synonyms: (1S,3abeta,8aalpha)-1alpha-Methyl-4alpha-(hydroxymethyl)-4-hydroxy-7beta-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]decahydroazulene-2-one

CAS Registry Number:

InChI: InChI=1S/C21H36O9/c1-10-12-6-11(4-5-21(28,9-23)13(12)7-14(10)24)20(2,3)30-19-18(27)17(26)16(25)15(8-22)29-19/h10-13,15-19,22-23,25-28H,4-9H2,1-3H3/t10-,11+,12-,13-,15+,16+,17-,18+,19-,21+/m0/s1

InChIKey: InChIKey=KWDNQVRRYNIDTM-VKAANZDISA-N

Formula: C21H36O9

Molecular Weight: 432.505965

Exact Mass: 432.235933

NMR Solvent: C5D5N

MHz:

Calibration:

NMR references: 13C - Kitajima, J., Kamoshita, A., Ishikawa, T., Takano, A., Fukuda, T., Isoda, S., Ida, Y. Chem Pharm Bull (2003) 51, 673-8

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) 51.01
2 (CH2) 40.24
3 (C) 219.38
4 (CH) 52.59
5 (CH) 46.06
6 (CH2) 37.58
7 (CH) 50.93
8 (CH2) 23.27
9 (CH2) 39.8
10 (C) 75.43
11 (C) 80.43
12 (CH3) 24.13
13 (CH3) 24.26
14 (CH2) 68.12
15 (CH3) 13.29
1' (CH) 98.7
2' (CH) 75.4
3' (CH) 78.99
4' (CH) 72.01
5' (CH) 78.15
6' (CH2) 63.06