Spektraris NMR
(3S)-3beta-(3,5-Dimethoxy-4-hydroxybenzyl)-4alpha-(7-methoxy-1,3-benzodioxole-5-ylmethyl)tetrahydrofuran-2-one
Common Name: (3S)-3beta-(3,5-Dimethoxy-4-hydroxybenzyl)-4alpha-(7-methoxy-1,3-benzodioxole-5-ylmethyl)tetrahydrofuran-2-one
Synonyms: (3S)-3beta-(3,5-Dimethoxy-4-hydroxybenzyl)-4alpha-(7-methoxy-1,3-benzodioxole-5-ylmethyl)tetrahydrofuran-2-one
CAS Registry Number:
InChI: InChI=1S/C22H24O8/c1-25-16-6-13(7-17(26-2)20(16)23)5-15-14(10-28-22(15)24)4-12-8-18(27-3)21-19(9-12)29-11-30-21/h6-9,14-15,23H,4-5,10-11H2,1-3H3/t14-,15+/m1/s1
InChIKey: InChIKey=PXGBYNPVEFKJGA-CABCVRRESA-N
Formula: C22H24O8
Molecular Weight: 416.422007
Exact Mass: 416.147118
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 : Dibenzylbutyrolactones; 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) | 132.3 |
| 2 (CH) | 102.4 |
| 3 (C) | 149.1 |
| 4 (C) | 134 |
| 5 (C) | 143.5 |
| 6 (CH) | 108.2 |
| 7 (CH2) | 38.7 |
| 8 (CH) | 40.9 |
| 9 (CH2) | 71.2 |
| 1' (C) | 128.6 |
| 2' (CH) | 105.9 |
| 3' (C) | 147.1 |
| 4' (C) | 133.6 |
| 5' (C) | 147.1 |
| 6' (CH) | 105.9 |
| 7' (CH2) | 35.1 |
| 8' (CH) | 46.6 |
| 9' (C) | 178.6 |
| 3a (CH2) | 101.4 |
| 5a (CH3) | 56.7 |
| 3'a (CH3) | 56.3 |
| 5'a (CH3) | 56.3 |
