5alpha-(3,4,5-Trimethoxyphenyl)-7,8-methylenebisoxy-3,3aalpha,4,5-tetrahydronaphtho[1,2-c]isoxazole 4alpha-carboxylic acid

5alpha-(3,4,5-Trimethoxyphenyl)-7,8-methylenebisoxy-3,3aalpha,4,5-tetrahydronaphtho[1,2-c]isoxazole 4alpha-carboxylic acid

Common Name: 5alpha-(3,4,5-Trimethoxyphenyl)-7,8-methylenebisoxy-3,3aalpha,4,5-tetrahydronaphtho[1,2-c]isoxazole 4alpha-carboxylic acid

Synonyms: 5alpha-(3,4,5-Trimethoxyphenyl)-7,8-methylenebisoxy-3,3aalpha,4,5-tetrahydronaphtho[1,2-c]isoxazole 4alpha-carboxylic acid

CAS Registry Number:

InChI: InChI=1S/C22H21NO8/c1-26-16-4-10(5-17(27-2)21(16)28-3)18-11-6-14-15(30-9-29-14)7-12(11)20-13(8-31-23-20)19(18)22(24)25/h4-7,13,18-19H,8-9H2,1-3H3,(H,24,25)/t13-,18+,19-/m0/s1

InChIKey: InChIKey=CFCCTSIKLGARMK-BKTGTZMESA-N

Formula: C22H21N1O8

Molecular Weight: 427.404928

Exact Mass: 427.126717

NMR Solvent: CD3OD

MHz:

Calibration:

NMR references: 13C - Castro, M.A., Miguel del Corral, M., Lopez-Vazquez, L., Garcia, P.A., San Feliciano, A. Magn Reson Chem (1985) 23, 389

Species:

Notes: Family : Lignans, Type : Lignans, Group : Cyclolignans; 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) 120.2
2 (C) 138.5
3 (CH) 110.4
4 (C) 151.9
5 (C) 148.8
6 (CH) 104.2
7 (C) 159.5
8 (CH) 46
9 (CH2) 76.2
1' (C) 138.2
2' (CH) 109.2
3' (C) 154
4' (C) 138
5' (C) 154
6' (CH) 109.2
7' (CH) 49
8' (CH) 53.8
9' (C) 178.8
4a (CH2) 103.1
3'a (CH3) 56.6
4'a (CH3) 61
5'a (CH3) 56.6