Spektraris NMR
(3S,4S)-3beta-(4-Hydroxy-3-methoxybenzyl)-4alpha-(4-methoxy-1,3-benzodioxole-6-ylmethyl)-4,5-dihydrofuran-2(3H)-one
Common Name: (3S,4S)-3beta-(4-Hydroxy-3-methoxybenzyl)-4alpha-(4-methoxy-1,3-benzodioxole-6-ylmethyl)-4,5-dihydrofuran-2(3H)-one
Synonyms: (3S,4S)-3beta-(4-Hydroxy-3-methoxybenzyl)-4alpha-(4-methoxy-1,3-benzodioxole-6-ylmethyl)-4,5-dihydrofuran-2(3H)-one
CAS Registry Number:
InChI: InChI=1S/C21H22O7/c1-24-17-7-12(3-4-16(17)22)6-15-14(10-26-21(15)23)5-13-8-18(25-2)20-19(9-13)27-11-28-20/h3-4,7-9,14-15,22H,5-6,10-11H2,1-2H3/t14-,15+/m1/s1
InChIKey: InChIKey=FZFUSCRYZHVQNP-CABCVRRESA-N
Formula: C21H22O7
Molecular Weight: 386.395985
Exact Mass: 386.136553
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) | 132.4 |
| 2 (CH) | 102.5 |
| 3 (C) | 149 |
| 4 (C) | 134 |
| 5 (C) | 143.5 |
| 6 (CH) | 108.1 |
| 7 (CH2) | 38.7 |
| 8 (CH) | 41 |
| 9 (CH2) | 71.2 |
| 1' (C) | 129.4 |
| 2' (CH) | 111.5 |
| 3' (C) | 146.7 |
| 4' (C) | 144.5 |
| 5' (CH) | 114.2 |
| 6' (CH) | 122 |
| 7' (CH2) | 34.6 |
| 8' (CH) | 46.6 |
| 9' (C) | 178.6 |
| 3a (CH2) | 101.4 |
| 5a (CH3) | 56.6 |
| 3'a (CH3) | 55.9 |
