John Wiley & Sons, Inc. SpectraBase; SpectraBase Compound ID=8C2uJ7oJWTA SpectraBase Spectrum ID=2AujJvLg7RX

(accessed ).
GALLOCATECHIN-(4-ALPHA->8)-GALLOCATECHIN-(4-ALPHA->8)-CATECHIN-PERACETATE
SpectraBase Compound ID 8C2uJ7oJWTA
InChI InChI=1S/C79H72O37/c1-30(80)97-50-25-55(101-34(5)84)65-56(26-50)114-72(48-21-60(105-38(9)88)75(110-43(14)93)61(22-48)106-39(10)89)78(112-45(16)95)69(65)67-58(103-36(7)86)29-59(104-37(8)87)68-70(79(113-46(17)96)73(116-77(67)68)49-23-62(107-40(11)90)76(111-44(15)94)63(24-49)108-41(12)91)66-57(102-35(6)85)28-53(99-32(3)82)51-27-64(109-42(13)92)71(115-74(51)66)47-18-19-52(98-31(2)81)54(20-47)100-33(4)83/h18-26,28-29,64,69-73,78-79H,27H2,1-17H3/t64-,69+,70+,71+,72-,73+,78+,79-/m0/s1
InChIKey OETDFPGFJOQYAR-WEOKULRXSA-N
Mol Weight 1613.4 g/mol
Molecular Formula C79H72O37
Exact Mass 1612.375244 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2AujJvLg7RX
Name GALLOCATECHIN-(4-ALPHA->8)-GALLOCATECHIN-(4-ALPHA->8)-CATECHIN-PERACETATE
Compound Number 1A
Copyright Copyright © 2016-2021 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C79H72O37
InChI InChI=1S/C79H72O37/c1-30(80)97-50-25-55(101-34(5)84)65-56(26-50)114-72(48-21-60(105-38(9)88)75(110-43(14)93)61(22-48)106-39(10)89)78(112-45(16)95)69(65)67-58(103-36(7)86)29-59(104-37(8)87)68-70(79(113-46(17)96)73(116-77(67)68)49-23-62(107-40(11)90)76(111-44(15)94)63(24-49)108-41(12)91)66-57(102-35(6)85)28-53(99-32(3)82)51-27-64(109-42(13)92)71(115-74(51)66)47-18-19-52(98-31(2)81)54(20-47)100-33(4)83/h18-26,28-29,64,69-73,78-79H,27H2,1-17H3/t64-,69+,70+,71+,72-,73+,78+,79-/m0/s1
InChIKey OETDFPGFJOQYAR-WEOKULRXSA-N
Literature Reference Author S.C.SANTOS,P.G.WATERMAN
Literature Reference Citation FITOTERAPIA,72,316(2001)
Literature Reference DOI 10.1016/S0367-326X(00)00298-7
Molecular Weight 1613.418 g/mol
Solvent CDCl3
Source File Reference UWVN4023
SpectraBase Batch ID ISMUJBnhbWU