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1,3-DI-O-CAFFEOYL-QUINIC-ACID-METHYLESTER

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1,3-DI-O-CAFFEOYL-QUINIC-ACID-METHYLESTER
SpectraBase Compound ID BRFE6K8opuI
InChI InChI=1S/C38H38O18/c1-20(39)49-28-12-8-26(16-30(28)51-22(3)41)10-14-34(45)55-33-19-38(37(47)48-7,18-32(53-24(5)43)36(33)54-25(6)44)56-35(46)15-11-27-9-13-29(50-21(2)40)31(17-27)52-23(4)42/h8-17,32-33,36H,18-19H2,1-7H3/b14-10+,15-11+/t32-,33+,36+,38+/m0/s1
InChIKey SQSOURPDYDYNPB-SMSLIHCISA-N
Mol Weight 782.7 g/mol
Molecular Formula C38H38O18
Exact Mass 782.205814 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID C0TU7B13p5d
Name 1,3-DI-O-CAFFEOYL-QUINIC-ACID-METHYLESTER
Compound Number 2 A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C38H38O18
InChI InChI=1S/C38H38O18/c1-20(39)49-28-12-8-26(16-30(28)51-22(3)41)10-14-34(45)55-33-19-38(37(47)48-7,18-32(53-24(5)43)36(33)54-25(6)44)56-35(46)15-11-27-9-13-29(50-21(2)40)31(17-27)52-23(4)42/h8-17,32-33,36H,18-19H2,1-7H3/b14-10+,15-11+/t32-,33+,36+,38+/m0/s1
InChIKey SQSOURPDYDYNPB-SMSLIHCISA-N
Literature Reference Author P.GUPTA,AKANKSHA,K.B.SIRIPURAPU,A.AHMAD,G.PALIT,A.ARORA,R.MA URYA
Literature Reference Citation CHEM.PHARM.BULL.,55,771(2007)
Literature Reference DOI 10.1248/cpb.55.771
Molecular Weight 782.709 g/mol
Sample ID 55938
Solvent CD3OD