(2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,5-dimethoxy-4-hydroxybenzyl)-1,4-butanediol 1,4-diacetate

(2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,5-dimethoxy-4-hydroxybenzyl)-1,4-butanediol 1,4-diacetate

Common Name: (2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,5-dimethoxy-4-hydroxybenzyl)-1,4-butanediol 1,4-diacetate

Synonyms: (2S,3S)-2-(4-Methoxy-1,3-benzodioxole-6-ylmethyl)-3-(3,5-dimethoxy-4-hydroxybenzyl)-1,4-butanediol 1,4-diacetate

CAS Registry Number:

InChI: InChI=1S/C26H32O10/c1-15(27)33-12-19(6-17-8-21(30-3)25(29)22(9-17)31-4)20(13-34-16(2)28)7-18-10-23(32-5)26-24(11-18)35-14-36-26/h8-11,19-20,29H,6-7,12-14H2,1-5H3/t19-,20-/m1/s1

InChIKey: InChIKey=FICCPYUKEDKDOE-WOJBJXKFSA-N

Formula: C26H32O10

Molecular Weight: 504.527287

Exact Mass: 504.199547

NMR Solvent: CDCl3

MHz:

Calibration:

NMR references: 13C - Li, N., Wu, J.L., Sakai, J., Ando, M. J Nat Prod (2003) 66, 1421-6

Species:

Notes: Family : Lignans, Type : Lignans, Group : Dibenzylbutanes; 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) 134.2
2 (CH) 102.9
3 (C) 148.8
4 (C) 133.5
5 (C) 143.4
6 (CH) 108.1
7 (CH2) 35.5
8 (CH) 39.6
9 (CH2) 64.3
1' (C) 130.6
2' (CH) 105.4
3' (C) 146.9
4' (C) 133
5' (C) 146.9
6' (CH) 105.4
7' (CH2) 35.6
8' (CH) 39.6
9' (CH2) 64.2
3a (CH2) 101.3
5a (CH3) 56.5
9a (C) 170.9
9b (CH3) 21
3'a (CH3) 56.2
5'a (CH3) 56.2
9'a (C) 170.9
9'b (CH3) 21