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Acetic acid, 2-(4-methoxyphenyl)-5-PYRROL2-[methyl-(2,2,2-trifluoroacetyl)amino]ethylmorpho-4-oxo-2,3,4,5- tetrahydrobenzo[B][1,4]thiazepin-3-yl ester

View entire compound with spectra: 1 NMR

Acetic acid, 2-(4-methoxyphenyl)-5-PYRROL2-[methyl-(2,2,2-trifluoroacetyl)amino]ethylmorpho-4-oxo-2,3,4,5- tetrahydrobenzo[B][1,4]thiazepin-3-yl ester
SpectraBase Compound ID 3h5Pxsg9ejR
InChI InChI=1S/C23H23F3N2O5S/c1-14(29)33-19-20(15-8-10-16(32-3)11-9-15)34-18-7-5-4-6-17(18)28(21(19)30)13-12-27(2)22(31)23(24,25)26/h4-11,19-20H,12-13H2,1-3H3
InChIKey AQNHCUNILHINQS-UHFFFAOYSA-N
Mol Weight 496.5 g/mol
Molecular Formula C23H23F3N2O5S
Exact Mass 496.127978 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 4RcL8TefVKm
Name Acetic acid, 2-(4-methoxyphenyl)-5-PYRROL2-[methyl-(2,2,2-trifluoroacetyl)amino]ethylmorpho-4-oxo-2,3,4,5- tetrahydrobenzo[B][1,4]thiazepin-3-yl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 496.127977507 u
Formula C23H23F3N2O5S
InChI InChI=1S/C23H23F3N2O5S/c1-14(29)33-19-20(15-8-10-16(32-3)11-9-15)34-18-7-5-4-6-17(18)28(21(19)30)13-12-27(2)22(31)23(24,25)26/h4-11,19-20H,12-13H2,1-3H3
InChIKey AQNHCUNILHINQS-UHFFFAOYSA-N
Molecular Weight 496.501 g/mol
SMILES C1=CC=C2C(=C1)SC(C1=CC=C(C=C1)OC)C(C(N2CCN(C)C(C(F)(F)F)=O)=O)OC(=O)C