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cis-1-sec-butyl-4-{p-{4-{p-{{2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl}-1-piperazinyl}phenyl}-deltasquare-1,2,4-triazolin-5-one

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 UV-Vis

cis-1-sec-butyl-4-{p-{4-{p-{{2-(2,4-dichlorophenyl)-2-[(1H-1,2,4-triazol-1-yl)methyl]-1,3-dioxolan-4-yl]methoxy}phenyl}-1-piperazinyl}phenyl}-deltasquare-1,2,4-triazolin-5-one
SpectraBase Compound ID 7FivGfBlYzV
InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/s2
InChIKey VHVPQPYKVGDNFY-WGEGMAFPSA-N
Mol Weight 705.6 g/mol
Molecular Formula C35H38Cl2N8O4
Exact Mass 704.239307 g/mol

13C Nuclear Magnetic Resonance (NMR) Spectrum

13C Nuclear Magnetic Resonance (NMR) Spectrum

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SpectraBase Spectrum ID K2IR9qRQQ6l
Name cis-1-sec-BUTYL-4-{p-{4-{p-{{2-(2,4-DICHLOROPHENYL)-2-[(1H,1,2,4-TRIAZOL-1-YL)METHYL]-1,3-DIOXOLAN-4-YL}METHOXY}PHENYL}-1-PIPERAZINYL}PHENYL}-delta2-1,2,4-TRIAZOLIN-5-ONE
Source of Sample J. Heeres, Janssen Pharmaceutica, Beerse, Belgium
Comments Tentative assignment; Some carbon atoms are unassigned
Copyright Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C35H38Cl2N8O4
InChI InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3/t25?,31-,35-/s2
InChIKey VHVPQPYKVGDNFY-WGEGMAFPSA-N
Molecular Weight 705.65
Solvent Chloroform-d; Reference=TMS Spectrometer= Varian CFT-20