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alanine, N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-, methyl ester

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alanine, N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-, methyl ester
SpectraBase Compound ID FPBLNe78eXd
InChI InChI=1S/C21H18Cl2F3N3O3S/c1-32-19(31)20(21(24,25)26,28-17(30)13-8-7-11(22)9-15(13)23)29-18-14(10-27)12-5-3-2-4-6-16(12)33-18/h7-9,29H,2-6H2,1H3,(H,28,30)
InChIKey BPDOOUXPUUAKDW-UHFFFAOYSA-N
Mol Weight 520.35 g/mol
Molecular Formula C21H18Cl2F3N3O3S
Exact Mass 519.039803 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID FhR1B0hg1of
Name alanine, N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-2-[(2,4-dichlorobenzoyl)amino]-3,3,3-trifluoro-, methyl ester
Author A.V.Yarkov, IPAC, Russia
Copyright Copyright © 2016-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2016-2021 John Wiley & Sons, Inc. All Rights Reserved.
InChI InChI=1S/C21H18Cl2F3N3O3S/c1-32-19(31)20(21(24,25)26,28-17(30)13-8-7-11(22)9-15(13)23)29-18-14(10-27)12-5-3-2-4-6-16(12)33-18/h7-9,29H,2-6H2,1H3,(H,28,30)
InChIKey BPDOOUXPUUAKDW-UHFFFAOYSA-N
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Origin 1H_CB3_9000_276
Owner Copyright (C) 2016 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright (C) 2016 John Wiley & Sons, Inc.
Sample State soluted
Solvent DMSO-d6
Source File Reference VendorID: NMR/11252417; Labnumber: AU-EC01304