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IRBIC-ACID;3,5-DICAFFEOYL-4-O-MALONYLQUINIC-ACID

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IRBIC-ACID;3,5-DICAFFEOYL-4-O-MALONYLQUINIC-ACID
SpectraBase Compound ID 6N1KnCxf0IH
InChI InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26-,28+/m0/s1
InChIKey DVTWOUGPAWPIGB-KRHLTUINSA-N
Mol Weight 602.5 g/mol
Molecular Formula C28H26O15
Exact Mass 602.12717 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID AL3rmKTezVV
Name IRBIC-ACID;3,5-DICAFFEOYL-4-O-MALONYLQUINIC-ACID
Compound Number 1
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C28H26O15
InChI InChI=1S/C28H26O15/c29-16-5-1-14(9-18(16)31)3-7-23(35)41-20-12-28(40,27(38)39)13-21(26(20)43-25(37)11-22(33)34)42-24(36)8-4-15-2-6-17(30)19(32)10-15/h1-10,20-21,26,29-32,40H,11-13H2,(H,33,34)(H,38,39)/b7-3+,8-4+/t20-,21-,26-,28+/m0/s1
InChIKey DVTWOUGPAWPIGB-KRHLTUINSA-N
Literature Reference Author F.ATOGNONI,N.C.PERELLINO,S.CRIPPA,R.D.TOSO,B.DANIELI,A.MINGH ETTI,F.POLI,G.PRESSI
Literature Reference Citation FITOTERAPIA,82,950(2011)
Literature Reference DOI 10.1016/j.fitote.2011.05.008
Molecular Weight 602.505 g/mol
Solvent CD3OD
Source File Reference UWDB1085