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alanine, N-(2-chlorobenzoyl)-2-[(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[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-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)amino]-3,3,3-trifluoro-, methyl ester
SpectraBase Compound ID AbmVuWYrZO8
InChI InChI=1S/C21H19ClF3N3O3S/c1-11-7-8-12-14(10-26)18(32-16(12)9-11)28-20(19(30)31-2,21(23,24)25)27-17(29)13-5-3-4-6-15(13)22/h3-6,11,28H,7-9H2,1-2H3,(H,27,29)
InChIKey QLEHHCFJOHOHIC-UHFFFAOYSA-N
Mol Weight 485.91 g/mol
Molecular Formula C21H19ClF3N3O3S
Exact Mass 485.078775 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID CfC2K70fXtd
Name alanine, N-(2-chlorobenzoyl)-2-[(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[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 485.078774844 u
Formula C21H19ClF3N3O3S
InChI InChI=1S/C21H19ClF3N3O3S/c1-11-7-8-12-14(10-26)18(32-16(12)9-11)28-20(19(30)31-2,21(23,24)25)27-17(29)13-5-3-4-6-15(13)22/h3-6,11,28H,7-9H2,1-2H3,(H,27,29)
InChIKey QLEHHCFJOHOHIC-UHFFFAOYSA-N
Molecular Weight 485.909 g/mol
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_12224
Solvent DMSO-d6
Source Vendor ID: NMR/10260783; Lab Info: AU; Lab Number: AU-0000110