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6-Isopropyl-1,3,6,7-tetrahydro-1,3,7-tribenzyl-2H-purin-2-one

View entire compound with spectra: 1 NMR, and 1 MS (GC)

6-Isopropyl-1,3,6,7-tetrahydro-1,3,7-tribenzyl-2H-purin-2-one
SpectraBase Compound ID LJHMSU0cLuy
InChI InChI=1S/C29H30N4O/c1-22(2)26-27-28(30-21-31(27)18-23-12-6-3-7-13-23)33(20-25-16-10-5-11-17-25)29(34)32(26)19-24-14-8-4-9-15-24/h3-17,21-22,26H,18-20H2,1-2H3
InChIKey ZGMSOEMMNDXJPT-UHFFFAOYSA-N
Mol Weight 450.59 g/mol
Molecular Formula C29H30N4O
Exact Mass 450.241962 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8Rexpu5qDgh
Name 6-Isopropyl-1,3,6,7-tetrahydro-1,3,7-tribenzyl-2H-purin-2-one
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 450.241961601 u
Formula C29H30N4O
InChI InChI=1S/C29H30N4O/c1-22(2)26-27-28(30-21-31(27)18-23-12-6-3-7-13-23)33(20-25-16-10-5-11-17-25)29(34)32(26)19-24-14-8-4-9-15-24/h3-17,21-22,26H,18-20H2,1-2H3
InChIKey ZGMSOEMMNDXJPT-UHFFFAOYSA-N
Molecular Weight 450.586 g/mol
SMILES C1=2N(C(=O)N(C(C2N(CC2=CC=CC=C2)C=N1)C(C)C)CC=1C=CC=CC1)CC=1C=CC=CC1