Spektraris NMR
Gallocatechin-(4'→O→7)-epigallocatechin
Common Name: Gallocatechin-(4'→O→7)-epigallocatechin
Synonyms: 2H-1-Benzopyran-3,5,7-triol, 2-[4-[[(2R,3R)-3,4-dihydro-3,5-dihydroxy-2-(3,4,5-trihydroxyphenyl)-2H-1-benzopyran-7-yl]oxy]-3,5-dihydroxyphenyl]-3,4-dihydro-, (2R,3S)-
CAS Registry Number: 204517-60-2
InChI:
InChIKey:
Formula: C30H26O13
Molecular Weight: 594.525
Exact Mass: 594.1373
NMR Solvent: MeOH-d4
MHz: 400.0
Calibration: not indicated
NMR references: Bruyne, T., Cimanga, K., Pieters, L., Claeys, M., Dommisse, R., Vlietinck, A. (1997). Gallocatechin-(4'→O→7)-epigallocatechin, A New Biflavonoid Isolated from Bridelia ferruginea. Nat. Prod. Lett. 11, 47-52.
Species: Bridelia ferruginea - Bruyne, T., Cimanga, K., Pieters, L., Claeys, M., Dommisse, R., Vlietinck, A. (1997). Gallocatechin-(4'→O→7)-epigallocatechin, A New Biflavonoid Isolated from Bridelia ferruginea. Nat. Prod. Lett. 11, 47-52.
Notes:
Proton NMR Peaks
| Position | PPM | Peak Type | J (Hz) |
|---|---|---|---|
| 2 | 4.57 | d | 7.2 |
| 3 | 4 | m | |
| 4a | 2.85 | dd | 16.4, 4.8 |
| 4b | 2.54 | dd | 16.4, 8 |
| 6, 8 (may be interchanged with 6", 8") | 5.98 | d | 2.4 |
| 8, 6 | 5.9 | d | 2.4 |
| 2', 6' | 6.44 | s | |
| 2" | 4.8 | s | |
| 3" | 4.21 | m | |
| 4"a | 2.89 | dd | 9.6, 5.6 |
| 4"b | 2.77 | dd | 9.6, 4 |
| 6", 8" (may be interchanged with 6, 8) | 5.95 | d | 2.4 |
| 8", 6" | 5.96 | d | 2.4 |
| 2''' | 6.56 | s |
Carbon NMR Peaks
| Position | PPM |
|---|---|
| 2 | 82.82 |
| 3 | 68.35 |
| 4 | 28.44 |
| 5, 9 | 156.92 |
| 6, 8 | 96.22 |
| 7 (may be interchanged with 7") | 157.16 |
| 8, 6 | 95.52 |
| 9, 5 | 157.68 |
| 10 | 100.64 |
| 1' (may be interchanged with 1''') | 131.56 |
| 2', 6' | 107.27 |
| 3', 5' | 146.36 |
| 4' | 133.32 |
| 2" | 79.48 |
| 3" | 67.02 |
| 4" | 28.81 |
| 5" (may be interchanged with 9") | 157.54 |
| 6", 8" | 96.17 |
| 7" (may be interchanged with 7) | 157.14 |
| 8", 6" | 95.76 |
| 9" (may be interchanged with 5") | 157.52 |
| 10" | 99.92 |
| 1''' (may be interchanged with 1') | 131.64 |
| 2''' | 106.99 |
| 3''' | 146.22 |
| 4''' | 132.94 |
