Gallocatechin-(4'→O→7)-epigallocatechin

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