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1-METHYL-5,6-DIHYDRO-6-HYDROXYMETHAL-8-(2,4-DICHLOROPHENYL)-(1H)-IMIDAZO-[3,2-D]-[1,4]-OXAZEPINIUM_METHANESULFONATE
SpectraBase Compound ID 99b4yfzNxDn
InChI InChI=1S/C15H15Cl2N2O2.CH4O3S/c1-18-4-5-19-8-11(9-20)21-14(7-15(18)19)12-3-2-10(16)6-13(12)17;1-5(2,3)4/h2-7,11,20H,8-9H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey YVCDIVHXVCEWEL-UHFFFAOYSA-M
Mol Weight 421.3 g/mol
Molecular Formula C16H18Cl2N2O5S
Exact Mass 420.031348 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 7S2Cczdnmsu
Name 1-METHYL-5,6-DIHYDRO-6-HYDROXYMETHAL-8-(2,4-DICHLOROPHENYL)-(1H)-IMIDAZO-[3,2-D]-[1,4]-OXAZEPINIUM_METHANESULFONATE
Compound Number 7B
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C16H18Cl2N2O5S
InChI InChI=1S/C15H15Cl2N2O2.CH4O3S/c1-18-4-5-19-8-11(9-20)21-14(7-15(18)19)12-3-2-10(16)6-13(12)17;1-5(2,3)4/h2-7,11,20H,8-9H2,1H3;1H3,(H,2,3,4)/q+1;/p-1
InChIKey YVCDIVHXVCEWEL-UHFFFAOYSA-M
Literature Reference Author S.P.UPADHYAYA,F.S.DAVIS,J.J.LEE,K.ZAW,L.BAUER,N.E.HEIMER
Literature Reference Citation J.HETCYCL.CHEM.,34,1607(1997)
Literature Reference DOI 10.1002/jhet.5570340537
Molecular Weight 421.295 g/mol
Solvent D2O
Source File Reference UWSW538