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QUILLAIC-ACID-3-O-BETA-D-GALACTOPYRANOSYL-(1->2)-BETA-D-GLUCURONOPYRANOSIDE
SpectraBase Compound ID 94RvQk6lCMU
InChI InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20?,21-,22?,23?,24-,25+,26+,27+,28+,29+,30-,31+,32-,34+,35-,38+,39+,40-,41-,42-/m1/s1
InChIKey MSSGJMKZJDPGIJ-XJXPFRRRSA-N
Mol Weight 825.0 g/mol
Molecular Formula C42H64O16
Exact Mass 824.419436 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8PyeykvWKXl
Name QUILLAIC-ACID-3-O-BETA-D-GALACTOPYRANOSYL-(1->2)-BETA-D-GLUCURONOPYRANOSIDE
Compound Number 1A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C42H64O16
InChI InChI=1S/C42H64O16/c1-37(2)13-14-42(36(53)54)20(15-37)19-7-8-23-38(3)11-10-25(39(4,18-44)22(38)9-12-40(23,5)41(19,6)16-24(42)45)56-35-32(29(49)28(48)31(57-35)33(51)52)58-34-30(50)27(47)26(46)21(17-43)55-34/h7,18,20-32,34-35,43,45-50H,8-17H2,1-6H3,(H,51,52)(H,53,54)/t20?,21-,22?,23?,24-,25+,26+,27+,28+,29+,30-,31+,32-,34+,35-,38+,39+,40-,41-,42-/m1/s1
InChIKey MSSGJMKZJDPGIJ-XJXPFRRRSA-N
Literature Reference Author Z.JIA,K.KOIKE,M.KUDO,H.LI,T.NIKAIDO
Literature Reference Citation PHYTOCHEM.,48,529(1998)
Literature Reference DOI 10.1016/S0031-9422(97)01128-X
Molecular Weight 824.961 g/mol
Solvent C5D5N
Source File Reference UWMS1072