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3-[(1R)-1-PHENYLETHYL]-(4S)-6-CHLORO-4-(2-CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-1,3,4-TRIHYDROQUINAZOLIN-2-ONE
SpectraBase Compound ID 5IfzsploKPo
InChI InChI=1S/C22H18ClF3N2O/c1-14(16-5-3-2-4-6-16)28-20(29)27-19-10-9-17(23)13-18(19)21(28,22(24,25)26)12-11-15-7-8-15/h2-6,9-10,13-15H,7-8H2,1H3,(H,27,29)/t14-,21+/m1/s1
InChIKey NERJGCYSHKKSOW-SZNDQCEHSA-N
Mol Weight 418.85 g/mol
Molecular Formula C22H18ClF3N2O
Exact Mass 418.105975 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID FESNzONhlLz
Name 3-[(1R)-1-PHENYLETHYL]-(4S)-6-CHLORO-4-(2-CYCLOPROPYLETHYNYL)-4-(TRIFLUOROMETHYL)-1,3,4-TRIHYDROQUINAZOLIN-2-ONE
Compound Number 12-MINOR-DIASTEREOMER
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C22H18ClF3N2O
InChI InChI=1S/C22H18ClF3N2O/c1-14(16-5-3-2-4-6-16)28-20(29)27-19-10-9-17(23)13-18(19)21(28,22(24,25)26)12-11-15-7-8-15/h2-6,9-10,13-15H,7-8H2,1H3,(H,27,29)/t14-,21+/m1/s1
InChIKey NERJGCYSHKKSOW-SZNDQCEHSA-N
Literature Reference Author N.A.MAGNUS,P.N.CONFALONE,L.STORACE,M.PATEL,C.C.WOOD,W.P.DAVI S,R.L.PARSONS
Literature Reference Citation J.ORG.CHEM.,68,754(2003)
Literature Reference DOI 10.1021/jo0263162
Molecular Weight 418.846 g/mol
Solvent CDCl3
Source File Reference UWLU22734