Spektraris NMR
3,8"-Biapigenin
Common Name: 3,8"-Biapigenin
Synonyms: [3,8'-Bi-4H-1-benzopyran]-4,4'-dione, 5,5',7,7'-tetrahydroxy-2,2'-bis(4-hydroxyphenyl)-
CAS Registry Number: 101140-06-1
InChI:
InChIKey:
Formula: C30H18O10
Molecular Weight: 538.46
Exact Mass: 538.09
NMR Solvent: acetone-d6, CD3OD
MHz: 400 (1H), 100 (13C)
Calibration: not indicated
NMR references: Berghofer, R., Holzl, J. (1987). Biflavonoids in Hypericum perforatum: Part 1. Isolation of I3-II8-Biapigenin. Planta Medica 53, 216-217.
Species: Hypericum perforatum - Berghofer, R., Holzl, J. (1987). Biflavonoids in Hypericum perforatum: Part 1. Isolation of I3-II8-Biapigenin. Planta Medica 53, 216-217.
Notes: 1H data collected with acetone-d6 as solvent. Two sets of 13C data collected using either CD3OD or DMSO-d6 as solvent.
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 6 | 6.28 | d | 2.1 |
| 8 | 6.55 | d | 2.1 |
| 2', 6' | 7.5 | dd | 8.8, 2 |
| 3', 5' | 6.75 | dd | 8.8, 2 |
| 3'' | 6.56 | s | |
| 6'' | 6.3 | s | |
| 2''', 6''' | 7.66 | dd | 8.9, 2 |
| 3''', 5''' (respectively a dd signal since one meta coupling was not well resolved in the spectrum) | 6.87 | m | 8.9, 2 |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 165.9 |
| 3 | 112.1 |
| 4 | 183.9 |
| 5 | 162.7 |
| 6 (may be interchanged with 6'') | 100.4 |
| 7 (may be interchanged with 7'') | 165.9 |
| 8 | 95.1 |
| 9 | 159.6 |
| 10 (may be interchanged with 3'', 10'') | 104.7 |
| 1' | 125.2 |
| 2' | 131 |
| 3' | 116.1 |
| 4' | 163.4 |
| 5' | 116.1 |
| 6' | 131 |
| 2'' | 166.9 |
| 3'' (may be interchanged with 10, 10'') | 103.6 |
| 4'' | 182.8 |
| 5'' | 161.2 |
| 6'' (may be interchanged with 6) | 100.5 |
| 7'' (may be interchanged with 7) | 165.3 |
| 8'' | 101.2 |
| 9'' | 156.9 |
| 10'' (may be interchanged with 10, 3'') | 105.3 |
| 1''' | 123.2 |
| 2''' | 129.1 |
| 3''' | 117 |
| 4''' | 163.1 |
| 5''' | 117 |
| 6''' | 129.1 |
| 2 | 163 |
| 3 | 110.5 |
| 4 | 181.3 |
| 5 | 160.9 |
| 6 (may be interchanged with 6'') | 99 |
| 7 | 163 |
| 8 | 93.7 |
| 9 | 157.3 |
| 10 (may be interchanged with 3'', 10'') | 102.5 |
| 1' | 123 |
| 2' | 129.5 |
| 3' | 115.1 |
| 4' | 161.4 |
| 5' | 115.1 |
| 6' | 129.5 |
| 2'' | 165.3 |
| 3'' (may be interchanged with 10, 10'') | 102.4 |
| 4'' | 180.4 |
| 5'' | 159.7 |
| 6'' (may be interchanged with 6) | 99.2 |
| 7'' | 163 |
| 8'' | 99.5 |
| 9'' | 154.8 |
| 10'' (may be interchanged with 10, 3'') | 102.7 |
| 1''' | 121 |
| 2''' | 127.7 |
| 3''' | 115.8 |
| 4''' | 161.2 |
| 5''' | 115.8 |
| 6''' | 127.7 |
