Spektraris NMR
3’,8’’-biisokaempferide
Common Name: 3’,8’’-biisokaempferide
Synonyms: 4H-1-Benzopyran-4-one, 8-[5-(5,7-dihydroxy-3-methoxy-4-oxo-4H-1-benzopyran-2-yl)-2-hydroxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3-methoxy-
CAS Registry Number: 1309775-59-4
InChI:
InChIKey:
Formula: C32H22O12
Molecular Weight: 598.516
Exact Mass: 598.1111
NMR Solvent: CD3OD
MHz: 500 (1H), 125 (13C)
Calibration: TMS
NMR references: Pinto, M., da Silva, M., Schindler, E., Filho, J., El-Bacha, R., Castello-Branco, M., Agra, M., Tavares, J. (2010). 3',8"-Biisokaempferide, a Cytotoxic Biflavonoid and Other Chemical Constituents of Nanuza plicata (Velloziaceae). J. Braz. Chem. Soc. 21, 1819-1824.
Species: Nanuza plicata - Pinto, M., da Silva, M., Schindler, E., Filho, J., El-Bacha, R., Castello-Branco, M., Agra, M., Tavares, J. (2010). 3',8"-Biisokaempferide, a Cytotoxic Biflavonoid and Other Chemical Constituents of Nanuza plicata (Velloziaceae). J. Braz. Chem. Soc. 21, 1819-1824.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 6 | 6.14 | d | 2 |
| 8 | 6.19 | d | 2 |
| 2' | 8.16 | d | 2 |
| 5' | 7.08 | d | 9 |
| 6' | 8.08 | dd | 9, 2 |
| 6" | 6.31 | s | |
| 2''' | 7.78 | d | 8 |
| 3''' | 6.65 | d | 8 |
| 5''' | 6.65 | d | 8 |
| 6''' | 7.78 | d | 8 |
| 3-OCH3 | 3.73 | s | |
| 3"-OCH3 | 3.78 | s | |
| 5-OH (signal obtained in DMSO-d6) | 12.74 | s | |
| 5"-OH (signal obtained in DMSO-d6) | 12.86 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 158.1 |
| 3 | 139.4 |
| 4 | 180 |
| 5 | 162.9 |
| 6 | 99.8 |
| 7 | 166.2 |
| 8 | 94.8 |
| 9 | 158.4 |
| 10 | 105.7 |
| 1' | 122.7 |
| 2' | 134.6 |
| 3' | 121.9 |
| 4' | 161.1 |
| 5' | 118.4 |
| 6' | 130.4 |
| 2" | 157.2 |
| 3" | 139.3 |
| 4" | 179.9 |
| 5" | 162.1 |
| 6" | 101.4 |
| 7" | 167.5 |
| 8" | 106.8 |
| 9" | 155.6 |
| 10" | 105.2 |
| 1''' | 122.6 |
| 2''' | 131.3 |
| 3''' | 116.3 |
| 4''' | 161.4 |
| 5''' | 116.3 |
| 6''' | 131.3 |
| 3-OCH3 | 60.5 |
| 3"-OCH3 | 60.6 |
