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

View entire compound with spectra: 1 NMR, and 1 MS (GC)

alanine, N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-, ethyl ester
SpectraBase Compound ID 1lLW9npdV9q
InChI InChI=1S/C18H22F3N3O4S/c1-3-27-15(25)17(18(19,20)21,24-16(26)28-4-2)23-14-12(10-22)11-8-6-5-7-9-13(11)29-14/h23H,3-9H2,1-2H3,(H,24,26)
InChIKey HZLZDJCCAHCOFB-UHFFFAOYSA-N
Mol Weight 433.45 g/mol
Molecular Formula C18H22F3N3O4S
Exact Mass 433.128312 g/mol

1H Nuclear Magnetic Resonance (NMR) Spectrum

1H Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID 3jWf7Y9HATr
Name alanine, N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-, ethyl 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 433.128311859 u
Formula C18H22F3N3O4S
InChI InChI=1S/C18H22F3N3O4S/c1-3-27-15(25)17(18(19,20)21,24-16(26)28-4-2)23-14-12(10-22)11-8-6-5-7-9-13(11)29-14/h23H,3-9H2,1-2H3,(H,24,26)
InChIKey HZLZDJCCAHCOFB-UHFFFAOYSA-N
Molecular Weight 433.446 g/mol
NMR Offset 18.0059
NMR Spectrometer Frequency 300.135
Observed nucleus 1H
Sample State Soluted
Sample_ID 1H_CB_2017_5167
Solvent DMSO-d6
Source Vendor ID: NMR/9313159; Lab Info: AU; Lab Number: AU-T000751
Temperature 29.85 °C