(1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl diacetate

(1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl diacetate

Common Name: (1S,2S,4S,5R,6S,7S,9R,12R)-6-(Acetoxymethyl)-2,4,12-trihydroxy-2,10,10-trimethyl-8-oxo-11-oxatricyclo[7.2.1.01,6]dodecane-5,7-diyl diacetate

Synonyms:

CAS Registry Number:

InChI: InChI=1S/C21H30O11/c1-9(22)29-8-20-16(30-10(2)23)12(25)7-19(6,28)21(20)15(27)13(18(4,5)32-21)14(26)17(20)31-11(3)24/h12-13,15-17,25,27-28H,7-8H2,1-6H3/t12-,13+,15+,16-,17+,19-,20-,21-/m0/s1

InChIKey: InChIKey=HISDFVSSTMLDOG-DKWBATPYSA-N

Formula: C21H30O11

Molecular Weight: 458.457131

Exact Mass: 458.178812

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Nunez M.J., Cortes-Selva F., Bazzocchi I.L., Jimenez I.A., Gonzalez A.G., Ravelo A.G., Gavin J.A. J Nat Prod (2003) 66, 572-4

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Agarofurans; 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) 72.4
2 (CH) 67.61
3 (CH2) 42.66
4 (C) 72.4
5 (C) 92.89
6 (CH) 76.25
7 (CH) 66.36
8 (C) 199.06
9 (CH) 79.26
10 (C) 52.13
11 (C) 84.69
12 (CH3) 29.71
13 (CH3) 25.11
14 (CH3) 24.77
15 (CH2) 60.53
1a (C) 169.27
1b (CH3) 20.52
9a (C) 169.2
9b (CH3) 20.78
15a (C) 169.9
15b (CH3) 20.05