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[3-[2-(2-AMINO-5-CARBOXYPHENYL)-1-(2-METHYLCAPTOETHYLTHIO)-ETHYL]-1H-INDOLE]-5-CARBOXYLIC-ACID
SpectraBase Compound ID 4qIipMXbfp1
InChI InChI=1S/C20H20N2O4S2/c21-16-3-1-11(19(23)24)7-13(16)9-18(28-6-5-27)15-10-22-17-4-2-12(20(25)26)8-14(15)17/h1-4,7-8,10,18,22,27H,5-6,9,21H2,(H,23,24)(H,25,26)
InChIKey DHRKTXVTOPYOLD-UHFFFAOYSA-N
Mol Weight 416.51 g/mol
Molecular Formula C20H20N2O4S2
Exact Mass 416.086449 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID J4XqZPj0JaA
Name [3-[2-(2-AMINO-5-CARBOXYPHENYL)-1-(2-METHYLCAPTOETHYLTHIO)-ETHYL]-1H-INDOLE]-5-CARBOXYLIC-ACID
Compound Number 5 A
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C20H20N2O4S2
InChI InChI=1S/C20H20N2O4S2/c21-16-3-1-11(19(23)24)7-13(16)9-18(28-6-5-27)15-10-22-17-4-2-12(20(25)26)8-14(15)17/h1-4,7-8,10,18,22,27H,5-6,9,21H2,(H,23,24)(H,25,26)
InChIKey DHRKTXVTOPYOLD-UHFFFAOYSA-N
Literature Reference Author F.MITULIS,A.GOGOLL,I.MUTULE,S.YAHORAVA,A.YAHORAU,E.LIEPINSH, J.E.S.WIKBERG
Literature Reference Citation MOLECULES,13,1846(2008)
Literature Reference DOI 10.3390/molecules13081846
Molecular Weight 416.510 g/mol
Sample ID 56880
Solvent DMSO-D6