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ISOTHEAFLAVIN-3'-O-GALLATE

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ISOTHEAFLAVIN-3'-O-GALLATE
SpectraBase Compound ID HD5uqd6kwlv
InChI InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34+,35-/m1/s1
InChIKey GPLOTACQBREROW-RVIFEJOKSA-N
Mol Weight 716.6 g/mol
Molecular Formula C36H28O16
Exact Mass 716.137735 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FKWTZhqswzE
Name ISOTHEAFLAVIN-3'-O-GALLATE
Compound Number 2
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C36H28O16
InChI InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)34(50-27(18)7-14)12-1-16-17(9-25(44)33(48)30(16)32(47)24(43)2-12)35-29(11-19-21(40)6-15(38)8-28(19)51-35)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34+,35-/m1/s1
InChIKey GPLOTACQBREROW-RVIFEJOKSA-N
Literature Reference Author J.R.LEWIS,A.L.DAVIS,Y.CAI,A.P.DAVIES,J.P.G.WILKINS,M.PENNING TON
Literature Reference Citation PHYTOCHEM.,49,2511(1998)
Literature Reference DOI 10.1016/S0031-9422(98)00153-8
Molecular Weight 716.609 g/mol
Solvent ACETONE-D6
Source File Reference UWLU1115