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thiobenzoic acid S-[2-[[2-[[2-[[2-[2-[(5-azido-2-cyano-3,4,6-trifluoro-phenyl)amino]ethylamino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl] ester

View entire compound with spectra: 2 NMR

thiobenzoic acid S-[2-[[2-[[2-[[2-[2-[(5-azido-2-cyano-3,4,6-trifluoro-phenyl)amino]ethylamino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl] ester
SpectraBase Compound ID DtyvNZBp1v3
InChI InChI=1S/C24H22F3N9O5S/c25-19-14(8-28)22(21(27)23(20(19)26)35-36-29)31-7-6-30-15(37)9-32-16(38)10-33-17(39)11-34-18(40)12-42-24(41)13-4-2-1-3-5-13/h1-5,31H,6-7,9-12H2,(H,30,37)(H,32,38)(H,33,39)(H,34,40)
InChIKey YIGGTXZROFVKIF-UHFFFAOYSA-N
Mol Weight 605.55 g/mol
Molecular Formula C24H22F3N9O5S
Exact Mass 605.141671 g/mol

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

19F Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID Ln2ps0mRmR1
Name thiobenzoic acid S-[2-[[2-[[2-[[2-[2-[(5-azido-2-cyano-3,4,6-trifluoro-phenyl)amino]ethylamino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl]amino]-2-keto-ethyl] ester
Compound Number 5C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C24H22F3N9O5S
InChI InChI=1S/C24H22F3N9O5S/c25-19-14(8-28)22(21(27)23(20(19)26)35-36-29)31-7-6-30-15(37)9-32-16(38)10-33-17(39)11-34-18(40)12-42-24(41)13-4-2-1-3-5-13/h1-5,31H,6-7,9-12H2,(H,30,37)(H,32,38)(H,33,39)(H,34,40)
InChIKey YIGGTXZROFVKIF-UHFFFAOYSA-N
Literature Reference Author R.RAJAGOPALAN,R.R.KUNTZ,U.SHARMA,W.A.VOLKERT,R.S.PANDURANGI
Literature Reference Citation J.ORG.CHEM.,67,6748(2002)
Literature Reference DOI 10.1021/jo010782u
Solvent DMSO
Source File Reference UWSI22082