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8-(4-CYANOPHENYL)-7-(4-METHYLPHENYL)-1,3-DIAZETO-[1',2'-A]-PYRAZOLO-[3,4-D]-[1,3]-DIAZEPINE
SpectraBase Compound ID Ke7rPkAOBbV
InChI InChI=1S/C31H25N7O2/c1-4-40-29(39)27-18-26-21(3)35-38(25-8-6-5-7-9-25)28(26)34-31-36(24-16-12-22(19-32)13-17-24)30(37(27)31)33-23-14-10-20(2)11-15-23/h5-18H,4H2,1-3H3/b33-30+
InChIKey HMNJEVHCNHGSPY-KKYHWDRJSA-N
Mol Weight 527.59 g/mol
Molecular Formula C31H25N7O2
Exact Mass 527.206973 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 37np55V3xE5
Name 8-(4-CYANOPHENYL)-7-(4-METHYLPHENYL)-1,3-DIAZETO-[1',2'-A]-PYRAZOLO-[3,4-D]-[1,3]-DIAZEPINE
Compound Number 4G
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H25N7O2
InChI InChI=1S/C31H25N7O2/c1-4-40-29(39)27-18-26-21(3)35-38(25-8-6-5-7-9-25)28(26)34-31-36(24-16-12-22(19-32)13-17-24)30(37(27)31)33-23-14-10-20(2)11-15-23/h5-18H,4H2,1-3H3/b33-30+
InChIKey HMNJEVHCNHGSPY-KKYHWDRJSA-N
Literature Reference Author P.MOLINA,A.ARQUES,A.ALIAS
Literature Reference Citation J.ORG.CHEM.,58,5264(1993)
Literature Reference DOI 10.1021/jo00071a043
Molecular Weight 527.585 g/mol
Solvent CDCl3
Source File Reference UWCS22355