Spektraris NMR
4,4'-dihydroxy-3,3'-dimethoxy-b-truxinic acid
Common Name: 4,4'-dihydroxy-3,3'-dimethoxy-b-truxinic acid
Synonyms:
CAS Registry Number:
InChI: InChI=1S/C32H38O17/c1-43-16-7-12(3-5-14(16)35)20-21(13-4-6-15(36)17(8-13)44-2)23-22(20)29(41)45-10-19-25(38)28(47-30(23)42)32(11-34,48-19)49-31-27(40)26(39)24(37)18(9-33)46-31/h3-8,18-28,31,33-40H,9-11H2,1-2H3/t18-,19-,20-,21+,22+,23-,24-,25-,26+,27-,28+,31-,32+/m1/s1
InChIKey: InChIKey=FIINVZDKAJHGEM-ZGDWVZTLSA-N
Formula: C32H38O17
Molecular Weight: 694.635181
Exact Mass: 694.2109
NMR Solvent: CD3OD
MHz:
Calibration:
NMR references: 13C - Dimberg L.H., Andersson R.E., Gohil S., Bryngelsson S., Lundgren L.N. Phytochemistry (2001) 56, 843-7
Species:
Notes: Family : Lignans, Type : Lignans, Group : Cyclobutanes; 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) | 131.7 |
| 2 (CH) | 113.4 |
| 3 (C) | 148.6 |
| 4 (C) | 146.1 |
| 5 (CH) | 115.7 |
| 6 (CH) | 121.9 |
| 7 (CH) | 44.7 |
| 8 (CH) | 46.4 |
| 9 (C) | 173.1 |
| 10 (CH3) | 56.5 |
| 1' (C) | 132 |
| 2' (CH) | 113.2 |
| 3' (C) | 148.5 |
| 4' (C) | 145.9 |
| 5' (CH) | 115.5 |
| 6' (CH) | 121.7 |
| 7' (CH) | 45.4 |
| 8' (CH) | 45 |
| 9' (C) | 175.5 |
| 10' (CH3) | 56.4 |
| 1'' (CH2) | 63.7 |
| 2'' (C) | 109.8 |
| 3'' (CH) | 79.6 |
| 4'' (CH) | 75.6 |
| 5'' (CH) | 89.3 |
| 6'' (CH2) | 65.4 |
| 1''' (CH) | 94.5 |
| 2''' (CH) | 73.7 |
| 3''' (CH) | 75.4 |
| 4''' (CH) | 71.4 |
| 5''' (CH) | 74.1 |
| 6''' (CH2) | 62.8 |
