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2-(7-BROMO-3,5-DIOXAHEPTYL)-THIO-6-(3,5-DIMETHYLBENZYL)-5-ETHYL-PYRIMIDINE-4(1H)-ONE
SpectraBase Compound ID FgFODXB7bcA
InChI InChI=1S/C20H27BrN2O3S/c1-4-17-18(12-16-10-14(2)9-15(3)11-16)22-20(23-19(17)24)27-8-7-26-13-25-6-5-21/h9-11H,4-8,12-13H2,1-3H3,(H,22,23,24)
InChIKey CTWLGMHIFXIQFO-UHFFFAOYSA-N
Mol Weight 455.41 g/mol
Molecular Formula C20H27BrN2O3S
Exact Mass 454.092577 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID EmUKAqL6ZpR
Name 2-(7-BROMO-3,5-DIOXAHEPTYL)-THIO-6-(3,5-DIMETHYLBENZYL)-5-ETHYL-PYRIMIDINE-4(1H)-ONE
Compound Number 5B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C20H27BrN2O3S
InChI InChI=1S/C20H27BrN2O3S/c1-4-17-18(12-16-10-14(2)9-15(3)11-16)22-20(23-19(17)24)27-8-7-26-13-25-6-5-21/h9-11H,4-8,12-13H2,1-3H3,(H,22,23,24)
InChIKey CTWLGMHIFXIQFO-UHFFFAOYSA-N
Literature Reference Author O.S.PEDERSEN,L.PETERSEN,M.BRANDT,C.NIELSEN,E.B.PEDERSEN
Literature Reference Citation MH.CHEM.,130,1499(1999)
Literature Reference DOI 10.1007/s007060050310
Molecular Weight 455.410 g/mol
Solvent CDCl3
Source File Reference UWCS25484