Spektraris NMR
(2S,3R,2''R)-3,8''-Binaringenin
Common Name: (2S,3R,2''R)-3,8''-Binaringenin
Synonyms: [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 2,2',3,3'-tetrahydro-5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-, (2S,2'S)-
CAS Registry Number: 704895-84-1
InChI:
InChIKey:
Formula: C30H22O10
Molecular Weight: 542.496
Exact Mass: 542.1213
NMR Solvent: CD3OD
MHz: 600.13 (1H), 150.90 (13C)
Calibration: CH3OH was used as internal standard.
NMR references: Djoufack, G., Valant-Vetschera, K., Schinnerl, J., Brecker, L., Lorbeer, E., Robien, W. (2010). Xanthones, Biflavanones and Triterpenes from Pentadesma grandifolia (Clusiaceae): Structural Determination and Bioactivity. Nat. Prod. Commun. 5, 1055-1060.
Species: Pentadesma grandifolia - Djoufack, G., Valant-Vetschera, K., Schinnerl, J., Brecker, L., Lorbeer, E., Robien, W. (2010). Xanthones, Biflavanones and Triterpenes from Pentadesma grandifolia (Clusiaceae): Structural Determination and Bioactivity. Nat. Prod. Commun. 5, 1055-1060.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 5.64 | d | 12.2, 12.1 |
| 2 | 5.41 | d | 12.2, 12.1 |
| 3 | 4.84 | d | 12.2, 12.1 |
| 3 | 4.19 | d | 12.2, 12.1 |
| 6 | 5.9 | s | |
| 6 | 5.8 | s | |
| 8 | 5.91 | s | |
| 8 | 5.88 | s | |
| 2', 6' | 7.15 | m | |
| 2', 6' | 7.12 | m | |
| 3', 5' | 6.82 | m | |
| 3', 5' | 6.68 | m | |
| 2" | 5.42 | dd | 13, 2.6 |
| 2" | 5.2 | dd | 12.8, 2.4 |
| 3"a | 2.68 | dd | 13, 12.8 |
| 3"a | 2.5 | dd | 12.8, 12.8 |
| 3"b | 2.91 | dd | 12.8, 2.6 |
| 3"b | 2.63 | dd | 12.8, 2.4 |
| 6" | 5.86 | s | |
| 6" | 5.74 | s | |
| 2''', 6''' | 7.07 | m | |
| 2''', 6''' | 7.05 | m | |
| 3''', 5''' | 6.68 | m | |
| 3''', 5''' | 6.63 | m |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 82.3 |
| 2 | 81.6 |
| 3 | 48.6 |
| 3 | 47.8 |
| 4 | 197.6 |
| 4 | 197.3 |
| 5 | 163.4 |
| 5 | 162.5 |
| 6 | 95.9 |
| 6 | 94.9 |
| 7 | 164.2 |
| 7 | 163 |
| 8 | 95.9 |
| 8 | 95.3 |
| 9 | 163 |
| 9 | 161.7 |
| 10 | 101.9 |
| 10 | 101.1 |
| 1' | 129.5 |
| 1' | 129.4 |
| 2', 6' | 127.6 |
| 2', 6' | 126.5 |
| 3', 5' | 114.9 |
| 3', 5' | 114.1 |
| 4' | 157.4 |
| 4' | 157.3 |
| 2" | 79.1 |
| 2" | 79 |
| 3" | 43.5 |
| 3" | 42.8 |
| 4" | 196.3 |
| 4" | 196.2 |
| 5" | 165 |
| 5" | 163.9 |
| 6" | 94.9 |
| 6" | 94.7 |
| 7" | 165.3 |
| 7" | 164.1 |
| 8" | 101.8 |
| 8" | 101.3 |
| 9" | 163.5 |
| 9" | 162.3 |
| 10" | 101.7 |
| 10" | 101.6 |
| 1''' | 129.8 |
| 1''' | 129.7 |
| 2''', 6''' | 128.6 |
| 2''', 6''' | 128.3 |
| 3''', 5''' | 114.9 |
| 3''', 5''' | 114.2 |
| 4''' | 157.6 |
| 4''' | 157.1 |
