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QUIQUESETINERVIUSIDE_A;(3,6-O-DI-FERULOYL)-BETA-D-FRUCTOFURANOSYL-(2->1)-(4-O-FERULOYL)-ALPHA-D-GLUCOPYRANOSIDE
SpectraBase Compound ID 4noPKDJOkAf
InChI InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-36(51)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)39(31(19-43)58-41)59-34(49)14-8-23-5-11-26(46)29(17-23)55-2/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3/b13-7+,14-8+,15-9+/t31-,32-,36-,37-,38-,39-,40+,41-,42+/m0/s1
InChIKey KIPKMNJEYYODAH-XHLMATBXSA-N
Mol Weight 870.8 g/mol
Molecular Formula C42H46O20
Exact Mass 870.258244 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7MnMgrUiljd
Name QUIQUESETINERVIUSIDE_A;(3,6-O-DI-FERULOYL)-BETA-D-FRUCTOFURANOSYL-(2->1)-(4-O-FERULOYL)-ALPHA-D-GLUCOPYRANOSIDE
Compound Number 1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H46O20
InChI InChI=1S/C42H46O20/c1-54-28-16-22(4-10-25(28)45)7-13-33(48)57-20-32-36(51)40(60-35(50)15-9-24-6-12-27(47)30(18-24)56-3)42(21-44,61-32)62-41-38(53)37(52)39(31(19-43)58-41)59-34(49)14-8-23-5-11-26(46)29(17-23)55-2/h4-18,31-32,36-41,43-47,51-53H,19-21H2,1-3H3/b13-7+,14-8+,15-9+/t31-,32-,36-,37-,38-,39-,40+,41-,42+/m0/s1
InChIKey KIPKMNJEYYODAH-XHLMATBXSA-N
Literature Reference Author C.L.CHANG,L.J.ZHANG,R.Y.CHEN,L.M.Y.KUO,J.P.HUANG,H.C.HUANG,K .H.LEE,Y.C.WU,Y.H.KU
Literature Reference Citation J.NAT.PROD.,73,1482(2010)
Literature Reference DOI 10.1021/np100181c
Molecular Weight 870.815 g/mol
Sample ID 36286
Solvent CD3OD