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7,8-DI-(4-METHYLPHENYL)-1,3-DIAZETO-[1',2'-A]-PYRAZOLO-[3,4-D]-[1,3]-DIAZEPINE
SpectraBase Compound ID LXpyTSghqEW
InChI InChI=1S/C31H28N6O2/c1-5-39-29(38)27-19-26-22(4)34-37(25-9-7-6-8-10-25)28(26)33-31-35(24-17-13-21(3)14-18-24)30(36(27)31)32-23-15-11-20(2)12-16-23/h6-19H,5H2,1-4H3/b32-30+
InChIKey IMMHFNVKSOZQNY-NHQGMKOOSA-N
Mol Weight 516.61 g/mol
Molecular Formula C31H28N6O2
Exact Mass 516.227374 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID L9affEaeJBG
Name 7,8-DI-(4-METHYLPHENYL)-1,3-DIAZETO-[1',2'-A]-PYRAZOLO-[3,4-D]-[1,3]-DIAZEPINE
Compound Number 4B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C31H28N6O2
InChI InChI=1S/C31H28N6O2/c1-5-39-29(38)27-19-26-22(4)34-37(25-9-7-6-8-10-25)28(26)33-31-35(24-17-13-21(3)14-18-24)30(36(27)31)32-23-15-11-20(2)12-16-23/h6-19H,5H2,1-4H3/b32-30+
InChIKey IMMHFNVKSOZQNY-NHQGMKOOSA-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 516.602 g/mol
Solvent CDCl3
Source File Reference UWCS22353