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4,5,7-TRICHLORO-3A-HYDROXY-1-(2-METHYLPHENYL)-2-(2-METHYLPHENYLIMINO)-2,3,3A,6-TETRAHYDRO-1H-INDOL-6-ONE;MIXTURE_OF_TWO_ROTAMERS

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4,5,7-TRICHLORO-3A-HYDROXY-1-(2-METHYLPHENYL)-2-(2-METHYLPHENYLIMINO)-2,3,3A,6-TETRAHYDRO-1H-INDOL-6-ONE;MIXTURE_OF_TWO_ROTAMERS
SpectraBase Compound ID B4GTP2k05d2
InChI InChI=1S/2C22H17Cl3N2O2/c2*1-12-7-3-5-9-14(12)26-16-11-22(29)20(25)17(23)19(28)18(24)21(22)27(16)15-10-6-4-8-13(15)2/h2*3-10,29H,11H2,1-2H3/b2*26-16+
InChIKey VHVQIWLFKDCRGT-ZNZLVMFGSA-N
Mol Weight 895.5 g/mol
Molecular Formula C44H34Cl6N4O4
Exact Mass 892.071122 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 2tWQHSUEdro
Name 4,5,7-TRICHLORO-3A-HYDROXY-1-(2-METHYLPHENYL)-2-(2-METHYLPHENYLIMINO)-2,3,3A,6-TETRAHYDRO-1H-INDOL-6-ONE;MIXTURE_OF_TWO_ROTAMERS
Compound Number 18A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C44H34Cl6N4O4
InChI InChI=1S/2C22H17Cl3N2O2/c2*1-12-7-3-5-9-14(12)26-16-11-22(29)20(25)17(23)19(28)18(24)21(22)27(16)15-10-6-4-8-13(15)2/h2*3-10,29H,11H2,1-2H3/b2*26-16+
InChIKey VHVQIWLFKDCRGT-ZNZLVMFGSA-N
Literature Reference Author D.DOEPP,M.A.M.GOMAA,G.HENKEL,A.M.N.EL-DIN
Literature Reference Citation J.HETCYCL.CHEM.,32,603(1995)
Literature Reference DOI 10.1002/jhet.5570320240
Molecular Weight 895.496 g/mol
Solvent DMSO-D6
Source File Reference UWMZ3234