(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

(2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

Common Name: (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

Synonyms: (2S,4aR,6aR,7R,9S,10aS,10bR)-9-acetoxy-2-(furan-3-yl)-6a,10b-dimethyl-4,10-dioxo-dodecahydro-1H-benzo[f]isochromene-7-carboxylic acid

CAS Registry Number:

InChI: InChI=1S/C22H26O8/c1-11(23)29-15-8-14(19(25)26)21(2)6-4-13-20(27)30-16(12-5-7-28-10-12)9-22(13,3)18(21)17(15)24/h5,7,10,13-16,18H,4,6,8-9H2,1-3H3,(H,25,26)/t13-,14-,15-,16-,18-,21-,22-/m0/s1

InChIKey: InChIKey=JFOYNIOEQMKAOX-VOVNARLJSA-N

Formula: C22H26O8

Molecular Weight: 418.437889

Exact Mass: 418.162768

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Ma, Z., Lee, D.Y.W. Tetrahedron Lett (2008) 49, 1782-5

Species:

Notes: Family : Terpenoids, Type : Diterpenoids, Group : Clerodanes; 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 (C) 201.9
2 (CH) 74.9
3 (CH2) 30.6
4 (CH) 53.4
5 (C) 42
6 (CH2) 38.1
7 (CH2) 18.1
8 (CH) 51.3
9 (C) 35.4
10 (CH) 63.9
11 (CH2) 43.3
12 (CH) 72.1
13 (C) 125.1
14 (CH) 108.4
15 (CH) 143.7
16 (CH) 139.4
17 (C) 171.3
18 (C) 175.8
19 (CH3) 16.4
20 (CH3) 15.2
2a (C) 170
2b (CH3) 20.5