Spektraris NMR
5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone
Common Name: 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone
Synonyms: 5,7,3',4'-tetrahydroxy-2'-(3,3-dimethylallyl)isoflavone
CAS Registry Number:
InChI: InChI=1S/C20H18O6/c1-10(2)3-4-13-12(5-6-15(22)19(13)24)14-9-26-17-8-11(21)7-16(23)18(17)20(14)25/h3,5-9,21-24H,4H2,1-2H3
InChIKey: InChIKey=XIUMMQJDWWYGHD-UHFFFAOYSA-N
Formula: C20H18O6
Molecular Weight: 354.354081
Exact Mass: 354.110338
NMR Solvent: CD3COCD3
MHz:
Calibration:
NMR references: 13C - Salem, M.M., Werbovetz, K.A. J Nat Prod (2006) 69, 43-9
Species:
Notes: Family : Flavonoids, Type : Isoflavonoids, Group : Isoflavones; 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 |
|---|---|
| 2 (CH) | 155.2 |
| 3 (C) | 125.3 |
| 4 (C) | 182 |
| 5 (C) | 163.8 |
| 6 (CH) | 99.8 |
| 7 (C) | 165 |
| 8 (CH) | 94.5 |
| 9 (C) | 159.2 |
| 10 (C) | 106.1 |
| 1' (C) | 123.9 |
| 2' (C) | 129.2 |
| 3' (C) | 144.2 |
| 4' (C) | 145.6 |
| 5' (CH) | 113.1 |
| 6' (CH) | 123 |
| 1'' (CH2) | 27.3 |
| 2'' (CH) | 124.4 |
| 3'' (C) | 130.8 |
| 4'' (CH3) | 17.6 |
| 5'' (CH3) | 25.6 |
