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PAVETANNIN-B3;EPICATECHIN-(4-BETA->6,2-BETA->O->7)-EPICATECHIN-(4-BETA->8)-EPICATECHIN
SpectraBase Compound ID K1KidnbmzgY
InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-30-35(39(36)57)37(40(58)42(60-30)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-29(56)41(61-43(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2/t29-,37+,38-,40-,41-,42-,44-,45+/m1/s1
InChIKey SOKYHUMNMVKLJW-LYQNNLDNSA-N
Mol Weight 864.8 g/mol
Molecular Formula C45H36O18
Exact Mass 864.190164 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID DPZqkHblT00
Name PAVETANNIN-B3;EPICATECHIN-(4-BETA->6,2-BETA->O->7)-EPICATECHIN-(4-BETA->8)-EPICATECHIN
Compound Number 5
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C45H36O18
InChI InChI=1S/C45H36O18/c46-18-10-27(54)33-31(11-18)62-45(17-3-6-22(49)26(53)9-17)44(59)38(33)36-32(63-45)14-30-35(39(36)57)37(40(58)42(60-30)16-2-5-21(48)25(52)8-16)34-28(55)13-23(50)19-12-29(56)41(61-43(19)34)15-1-4-20(47)24(51)7-15/h1-11,13-14,29,37-38,40-42,44,46-59H,12H2/t29-,37+,38-,40-,41-,42-,44-,45+/m1/s1
InChIKey SOKYHUMNMVKLJW-LYQNNLDNSA-N
Literature Reference Author A.M.BLADE,L.A.PIETERS,V.WRAY,H.KOLODZIEJ,D.A.V.BERGHE,M.CLAE YS,A.J.VLIETINCK
Literature Reference Citation PHYTOCHEM.,30,4129(1991)
Literature Reference DOI 10.1016/0031-9422(91)83480-9
Molecular Weight 864.770 g/mol
Solvent CD3OD
Source File Reference UWLU28705