Spektraris NMR
4''',5,5'',7''-tetrahydroxy-3''',4',7-trimethoxy-3,6''-biflavone
Common Name: 4''',5,5'',7''-tetrahydroxy-3''',4',7-trimethoxy-3,6''-biflavone
Synonyms: [3,6'-Bi-4H-1-benzopyran]-4,4'-dione, 5,5',7'-trihydroxy-2'-(4-hydroxy-3-methoxyphenyl)-7-methoxy- 2-(4-methoxyphenyl)-, (-)- (9CI)
CAS Registry Number: 329201-13-0
InChI:
InChIKey:
Formula: C33H24O11
Molecular Weight: 596.54
Exact Mass: 596.1319
NMR Solvent: acetone-d6
MHz: 500 (1H), 126 (13C)
Calibration:
NMR references: Carneiro, F., Boralle, N., Silva, D., Lopes, L. (2000). Bi- and tetraflavonoids from Aristolochia ridicula. Phytochemistry 55, 823-832.
Species: Aristolochia ridicula - Carneiro, F., Boralle, N., Silva, D., Lopes, L. (2000). Bi- and tetraflavonoids from Aristolochia ridicula. Phytochemistry 55, 823-832.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 6 | 6.54 | d | 2 |
| 8 | 6.46 | d | 2 |
| 2' | 7.55 | d | 9 |
| 3' | 6.85 | d | 9 |
| 5' | 6.85 | d | 9 |
| 6' | 7.55 | d | 9 |
| 3" | 6.64 | s | |
| 8" | 6.58 | s | |
| 2''' | 7.6 | d | 1.5 |
| 5''' | 7 | d | 8 |
| 6''' | 7.57 | dd | 8, 1.5 |
| OCH3-3''' | 3.97 | s | |
| OCH3-4' | 3.75 | s | |
| OCH3-7 | 3.82 | s | |
| OH-5 | 13.22 | s | |
| OH-5" | 13.22 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 160.8 |
| 3 | 114.8 |
| 4 | 182.7 |
| 5 | 160.2 |
| 6 | 95.5 |
| 7 | 162 |
| 8 | 96.8 |
| 9 | 160.5 |
| 10 | 107.9 |
| 1' | 126.3 |
| 2' | 130.1 |
| 3' | 113.9 |
| 4' | 161.6 |
| 5' | 113.9 |
| 6' | 130.1 |
| 2" | 164.4 |
| 3" | 103.9 |
| 4" | 182.7 |
| 5" | 160.8 |
| 6" | 106.9 |
| 7" (interchangeable with 9") | 163.1 |
| 8" | 94.4 |
| 9" (interchangeable with 7") | 157.2 |
| 10" | 104 |
| 1''' | 123.2 |
| 2''' | 110.1 |
| 3''' | 148.5 |
| 4''' | 151 |
| 5''' | 115.9 |
| 6''' | 120.9 |
| OCH3-3''' | 56.2 |
| OCH3-4' | 55.3 |
| OCH3-7 | 56 |
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The Spektraris NMR database is developed and hosted by the Lange laboratory at WSU. CAS Registry Number is a Registered Trademark of the American Chemical Society.