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

View entire compound with spectra: 2 NMR

3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-4-(3-phenoxyphenyl)-, 2-(ethylthio)ethyl ester
SpectraBase Compound ID LFzS91UPuVG
InChI InChI=1S/C27H29NO4S/c1-3-33-16-15-31-27(30)24-18(2)28-22-13-8-14-23(29)26(22)25(24)19-9-7-12-21(17-19)32-20-10-5-4-6-11-20/h4-7,9-12,17,25,28H,3,8,13-16H2,1-2H3
InChIKey VGMAXINGOJPORV-UHFFFAOYSA-N
Mol Weight 463.59 g/mol
Molecular Formula C27H29NO4S
Exact Mass 463.18173 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9N5rSXlTXdp
Name 3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-4-(3-phenoxyphenyl)-, 2-(ethylthio)ethyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 463.181729588 u
Formula C27H29NO4S
InChI InChI=1S/C27H29NO4S/c1-3-33-16-15-31-27(30)24-18(2)28-22-13-8-14-23(29)26(22)25(24)19-9-7-12-21(17-19)32-20-10-5-4-6-11-20/h4-7,9-12,17,25,28H,3,8,13-16H2,1-2H3
InChIKey VGMAXINGOJPORV-UHFFFAOYSA-N
Molecular Weight 463.592 g/mol
SMILES N1C(=C(C(C=2C(CCCC12)=O)C1=CC(OC2=CC=CC=C2)=CC=C1)C(=O)OCCSCC)C