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alanine, N-(3-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-(3-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 1xOCwkm9Gt1
InChI InChI=1S/C24H25ClF3N3O3S/c1-22(2,3)14-8-9-16-17(12-29)20(35-18(16)11-14)31-23(21(33)34-4,24(26,27)28)30-19(32)13-6-5-7-15(25)10-13/h5-7,10,14,31H,8-9,11H2,1-4H3,(H,30,32)
InChIKey ZTSPAGWGZUEXNR-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 8VR3mWWYvxz
Name alanine, N-(3-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)14-8-9-16-17(12-29)20(35-18(16)11-14)31-23(21(33)34-4,24(26,27)28)30-19(32)13-6-5-7-15(25)10-13/h5-7,10,14,31H,8-9,11H2,1-4H3,(H,30,32)
InChIKey ZTSPAGWGZUEXNR-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_13466
Solvent DMSO-d6
Source Vendor ID: NMR/10260789; Lab Info: AU; Lab Number: AU-0000116