[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-methoxyphenyl)acetate

[(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-methoxyphenyl)acetate

Common Name: [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-methoxyphenyl)acetate

Synonyms: [(3aR,4R,6aR,8S,9aR,9bR)-3,6,9-trimethylidene-2-oxo-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(4-methoxyphenyl)acetate

CAS Registry Number:

InChI: InChI=1S/C30H36O11/c1-13-9-20(38-22(32)10-16-5-7-17(37-4)8-6-16)24-15(3)29(36)41-28(24)23-14(2)19(11-18(13)23)39-30-27(35)26(34)25(33)21(12-31)40-30/h5-8,18-21,23-28,30-31,33-35H,1-3,9-12H2,4H3/t18-,19-,20+,21+,23-,24+,25+,26-,27+,28+,30+/m0/s1

InChIKey: InChIKey=GYEJBJDQHWUPMX-XPXNKEGMSA-N

Formula: C30H36O11

Molecular Weight: 572.601398

Exact Mass: 572.225762

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Zidorn, C., Ellmerer-Muller, E.P., Stuppner, H. Phytochemistry (1999) 50, 1061-2

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) 45.4
2 (CH2) 38.6
3 (CH) 81.6
4 (C) 150.8
5 (CH) 51.1
6 (CH) 80.2
7 (CH) 48
8 (CH) 69.3
9 (CH2) 41.2
10 (C) 144.5
11 (C) 136.7
12 (C) 171.3
13 (CH2) 122.2
14 (CH2) 117.7
15 (CH2) 112.6
1' (CH) 103.9
2' (CH) 75.4
3' (CH) 78.2
4' (CH) 71.8
5' (CH) 78
6' (CH2) 62.9
8a (C) 172.2
8b (CH2) 41.5
8c (C) 127.4
8d (CH) 131.4
8e (CH) 115
8f (C) 160.3
8g (CH) 115
8h (CH) 131.4
8fa (CH3) 55.7