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alanine, N-(2-chlorobenzoyl)-2-[[3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-3,3,3-trifluoro-, methyl ester

View entire compound with spectra: 1 NMR

alanine, N-(2-chlorobenzoyl)-2-[[3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-3,3,3-trifluoro-, methyl ester
SpectraBase Compound ID 6Ttu7zvs4Jv
InChI InChI=1S/C24H25ClF3N3O3S/c1-22(2,3)13-9-10-14-16(12-29)20(35-18(14)11-13)31-23(21(33)34-4,24(26,27)28)30-19(32)15-7-5-6-8-17(15)25/h5-8,13,31H,9-11H2,1-4H3,(H,30,32)
InChIKey MFUYVXOITCROGR-UHFFFAOYSA-N
Mol Weight 527.99 g/mol
Molecular Formula C24H25ClF3N3O3S
Exact Mass 527.125725 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 1QoxGn10wfH
Name alanine, N-(2-chlorobenzoyl)-2-[[3-cyano-6-(1,1-dimethylethyl)-4,5,6,7-tetrahydrobenzo[b]thien-2-yl]amino]-3,3,3-trifluoro-, methyl ester
Copyright Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 527.125725037 u
Formula C24H25ClF3N3O3S
InChI InChI=1S/C24H25ClF3N3O3S/c1-22(2,3)13-9-10-14-16(12-29)20(35-18(14)11-13)31-23(21(33)34-4,24(26,27)28)30-19(32)15-7-5-6-8-17(15)25/h5-8,13,31H,9-11H2,1-4H3,(H,30,32)
InChIKey MFUYVXOITCROGR-UHFFFAOYSA-N
Molecular Weight 527.990 g/mol
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_12228
Solvent DMSO-d6
Source Vendor ID: NMR/10260790; Lab Info: AU; Lab Number: AU-0000117