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3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-, 2-(ethylthio)ethyl ester

View entire compound with spectra: 2 NMR

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-, 2-(ethylthio)ethyl ester
SpectraBase Compound ID 98yiblyiM4K
InChI InChI=1S/C28H31NO3S/c1-4-33-15-14-32-28(31)25-19(3)29-23-16-22(20-8-6-5-7-9-20)17-24(30)27(23)26(25)21-12-10-18(2)11-13-21/h5-13,22,26,29H,4,14-17H2,1-3H3
InChIKey CXLBAKWDCNLGON-UHFFFAOYSA-N
Mol Weight 461.62 g/mol
Molecular Formula C28H31NO3S
Exact Mass 461.202465 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 1UjkAt79MvZ
Name 3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-4-(4-methylphenyl)-5-oxo-7-phenyl-, 2-(ethylthio)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 461.202465033 u
Formula C28H31NO3S
InChI InChI=1S/C28H31NO3S/c1-4-33-15-14-32-28(31)25-19(3)29-23-16-22(20-8-6-5-7-9-20)17-24(30)27(23)26(25)21-12-10-18(2)11-13-21/h5-13,22,26,29H,4,14-17H2,1-3H3
InChIKey CXLBAKWDCNLGON-UHFFFAOYSA-N
Molecular Weight 461.620 g/mol
SMILES N1C2=C(C(C(=C1C)C(=O)OCCSCC)C1=CC=C(C=C1)C)C(CC(C2)C1=CC=CC=C1)=O