Spektraris NMR
Acetic acid 2,3-bis(3,4,5-trimethoxybenzyl)-4-hydroxybutyl ester
Common Name: Acetic acid 2,3-bis(3,4,5-trimethoxybenzyl)-4-hydroxybutyl ester
Synonyms: Acetic acid 2,3-bis(3,4,5-trimethoxybenzyl)-4-hydroxybutyl ester
CAS Registry Number:
InChI: InChI=1S/C26H36O9/c1-16(28)35-15-20(9-18-12-23(31-4)26(34-7)24(13-18)32-5)19(14-27)8-17-10-21(29-2)25(33-6)22(11-17)30-3/h10-13,19-20,27H,8-9,14-15H2,1-7H3
InChIKey: InChIKey=FEYMFMQVFVXOPI-UHFFFAOYSA-N
Formula: C26H36O9
Molecular Weight: 492.559645
Exact Mass: 492.235933
NMR Solvent: CDCl3
MHz:
Calibration:
NMR references: 13C - Ngouela, S., Tsamo, E., Connolly, J.D. Phytochemistry (1994) 37, 867-9
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) | 136.2 |
| 2 (CH) | 105.6 |
| 3 (C) | 153.1 |
| 4 (C) | 136.1 |
| 5 (C) | 153.1 |
| 6 (CH) | 105.7 |
| 7 (CH2) | 35.5 |
| 8 (CH) | 39.4 |
| 9 (CH2) | 62.4 |
| 1' (C) | 136.2 |
| 2' (CH) | 105.6 |
| 3' (C) | 153.1 |
| 4' (C) | 136.1 |
| 5' (C) | 153.1 |
| 6' (CH) | 105.7 |
| 7' (CH2) | 35.8 |
| 8' (CH) | 42.9 |
| 9' (CH2) | 64.6 |
| 3a (CH3) | 56 |
| 4a (CH3) | 60.8 |
| 5a (CH3) | 56 |
| 3'a (CH3) | 56 |
| 4'a (CH3) | 60.8 |
| 5'a (CH3) | 56 |
| 9'a (C) | 170.9 |
| 9'b (CH3) | 21.9 |
