(3aalpha,4R)-4alpha-Acetyl-6alpha-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]-8aalpha-(hydroxymethyl)octahydro-2H-cyclohepta[b]furan-2-one

(3aalpha,4R)-4alpha-Acetyl-6alpha-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]-8aalpha-(hydroxymethyl)octahydro-2H-cyclohepta[b]furan-2-one

Common Name: (3aalpha,4R)-4alpha-Acetyl-6alpha-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]-8aalpha-(hydroxymethyl)octahydro-2H-cyclohepta[b]furan-2-one

Synonyms: (3aalpha,4R)-4alpha-Acetyl-6alpha-[1-methyl-1-(beta-D-glucopyranosyloxy)ethyl]-8aalpha-(hydroxymethyl)octahydro-2H-cyclohepta[b]furan-2-one

CAS Registry Number:

InChI: InChI=1S/C21H34O10/c1-10(24)12-6-11(4-5-21(9-23)13(12)7-15(25)30-21)20(2,3)31-19-18(28)17(27)16(26)14(8-22)29-19/h11-14,16-19,22-23,26-28H,4-9H2,1-3H3/t11-,12+,13+,14-,16-,17+,18-,19+,21+/m1/s1

InChIKey: InChIKey=HIJTUHQXWSDVSN-IBYSJJMLSA-N

Formula: C21H34O10

Molecular Weight: 446.489489

Exact Mass: 446.215197

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, 152-7

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) 41.15
2 (CH2) 37.43
3 (C) 176.02
4 (C) 210.16
5 (CH) 55.54
6 (CH2) 31.85
7 (CH) 52.19
8 (CH2) 25.25
9 (CH2) 32.85
10 (C) 91.57
11 (C) 79.68
12 (CH3) 22.74
13 (CH3) 25.52
14 (CH2) 68.76
15 (CH3) 28.86
1' (CH) 98.94
2' (CH) 75.42
3' (CH) 78.99
4' (CH) 72.09
5' (CH) 78.39
6' (CH2) 63