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3-BETA-O-TRANS-CAFFEOYL-1,4,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC-ACID
SpectraBase Compound ID CO5oxBgdvq1
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m0/s1
InChIKey CWVRJTMFETXNAD-JCFFCBJISA-N
Mol Weight 354.31 g/mol
Molecular Formula C16H18O9
Exact Mass 354.095082 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FE0tnU3Y813
Name 3-BETA-O-TRANS-CAFFEOYL-1,4,5-TRIHYDROXYCYCLOHEXANE-1-CARBOXYLIC-ACID
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C16H18O9
InChI InChI=1S/C16H18O9/c17-9-3-1-8(5-10(9)18)2-4-13(20)25-12-7-16(24,15(22)23)6-11(19)14(12)21/h1-5,11-12,14,17-19,21,24H,6-7H2,(H,22,23)/b4-2+/t11?,12-,14?,16?/m0/s1
InChIKey CWVRJTMFETXNAD-JCFFCBJISA-N
Literature Reference Author M.HARIBAL,P.FEENY,C.C.LESTER
Literature Reference Citation PHYTOCHEM.,49,103(1998)
Literature Reference DOI 10.1016/S0031-9422(97)00804-2
Molecular Weight 354.314 g/mol
Solvent DMSO-D6
Source File Reference UWLU1176