(E)-2-(Hydroxymethyl)-4-acetoxy-2-butenoic acid [(3aR,4R,6E,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-2-oxo-3-methylene-6,10-dimethylcyclodeca[b]furan]-4-yl ester

(E)-2-(Hydroxymethyl)-4-acetoxy-2-butenoic acid [(3aR,4R,6E,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-2-oxo-3-methylene-6,10-dimethylcyclodeca[b]furan]-4-yl ester

Common Name: (E)-2-(Hydroxymethyl)-4-acetoxy-2-butenoic acid [(3aR,4R,6E,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-2-oxo-3-methylene-6,10-dimethylcyclodeca[b]furan]-4-yl ester

Synonyms: (E)-2-(Hydroxymethyl)-4-acetoxy-2-butenoic acid [(3aR,4R,6E,10E,11aR)-2,3,3a,4,5,8,9,11a-octahydro-2-oxo-3-methylene-6,10-dimethylcyclodeca[b]furan]-4-yl ester

CAS Registry Number:

InChI: InChI=1S/C22H28O7/c1-13-6-5-7-14(2)11-19(20-15(3)21(25)28-18(20)10-13)29-22(26)17(12-23)8-9-27-16(4)24/h7-8,10,18-20,23H,3,5-6,9,11-12H2,1-2,4H3/b13-10+,14-7+,17-8+/t18-,19-,20+/m1/s1

InChIKey: InChIKey=CUJJANFZVGSCSV-UHIMBCETSA-N

Formula: C22H28O7

Molecular Weight: 404.454365

Exact Mass: 404.183503

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - de Hernandez, Z.N.J., Catalan, C.A.N., Hernandez, L.R., Guerra-Ramirez, D., Joseph-Nathan, P. Phytochemistry (1999) 51, 79-82

Species:

Notes: Family : Terpenoids, Type : Sesquiterpenoids, Group : Germacranes; 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) 130.9
2 (CH2) 26.2
3 (CH2) 39.4
4 (C) 142.5
5 (CH) 127.3
6 (CH) 75.6
7 (CH) 52.7
8 (CH) 72.7
9 (CH2) 44
10 (C) 133.8
11 (C) 136.6
12 (C) 169.5
13 (CH2) 121.2
14 (CH3) 19
15 (CH3) 17.5
8a (C) 165.3
8b (C) 131
8c (CH) 138.5
8d (CH2) 60.3
8e (C) 57.3
8f (CH3) 170.7
8ba (CH2) 20.8