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[3-Acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-benzo[B][1,4]thiazepin-5-yl]acetic acid, methyl ester

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[3-Acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-benzo[B][1,4]thiazepin-5-yl]acetic acid, methyl ester
SpectraBase Compound ID FIUfyz5fs4r
InChI InChI=1S/C21H21NO6S/c1-13(23)28-19-20(14-8-10-15(26-2)11-9-14)29-17-7-5-4-6-16(17)22(21(19)25)12-18(24)27-3/h4-11,19-20H,12H2,1-3H3
InChIKey FOQHZLCQZIBPPB-UHFFFAOYSA-N
Mol Weight 415.46 g/mol
Molecular Formula C21H21NO6S
Exact Mass 415.108959 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L4zbVeGSTfT
Name [3-Acetoxy-2-(4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-benzo[B][1,4]thiazepin-5-yl]acetic acid, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 415.108958568 u
Formula C21H21NO6S
InChI InChI=1S/C21H21NO6S/c1-13(23)28-19-20(14-8-10-15(26-2)11-9-14)29-17-7-5-4-6-16(17)22(21(19)25)12-18(24)27-3/h4-11,19-20H,12H2,1-3H3
InChIKey FOQHZLCQZIBPPB-UHFFFAOYSA-N
Molecular Weight 415.460 g/mol
SMILES C1=CC=C2C(=C1)SC(C1=CC=C(C=C1)OC)C(C(N2CC(OC)=O)=O)OC(=O)C