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alanine, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-, methyl ester

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alanine, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-, methyl ester
SpectraBase Compound ID JH9v83EiK24
InChI InChI=1S/C22H22F3N3O3S/c1-12-4-7-14(8-5-12)18(29)27-21(20(30)31-3,22(23,24)25)28-19-16(11-26)15-9-6-13(2)10-17(15)32-19/h4-5,7-8,13,28H,6,9-10H2,1-3H3,(H,27,29)
InChIKey STQGFSPCMJOTOH-UHFFFAOYSA-N
Mol Weight 465.49 g/mol
Molecular Formula C22H22F3N3O3S
Exact Mass 465.133397 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID HrGgDHSAQ8i
Name alanine, N-(3-cyano-4,5,6,7-tetrahydro-6-methylbenzo[b]thien-2-yl)-3,3,3-trifluoro-2-[(4-methylbenzoyl)amino]-, 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 465.133397240 u
Formula C22H22F3N3O3S
InChI InChI=1S/C22H22F3N3O3S/c1-12-4-7-14(8-5-12)18(29)27-21(20(30)31-3,22(23,24)25)28-19-16(11-26)15-9-6-13(2)10-17(15)32-19/h4-5,7-8,13,28H,6,9-10H2,1-3H3,(H,27,29)
InChIKey STQGFSPCMJOTOH-UHFFFAOYSA-N
Molecular Weight 465.491 g/mol
NMR Offset 18.0068
NMR Spectrometer Frequency 500.134
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_12223
Solvent DMSO-d6
Source Vendor ID: NMR/10260779; Lab Info: AU; Lab Number: AU-0000106