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6,7-DIMETHOXY-3-METHYL-1-(4-NITROPHENYL)-2-[5-[2-[(2,3-DIHYDROBENZODIOXAN-5-YL)-OXY]-ETHYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE

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6,7-DIMETHOXY-3-METHYL-1-(4-NITROPHENYL)-2-[5-[2-[(2,3-DIHYDROBENZODIOXAN-5-YL)-OXY]-ETHYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
SpectraBase Compound ID 2o3lxBCg4ri
InChI InChI=1S/C30H28N5O7S.ClH/c1-17-12-19-13-26(39-2)27(40-3)15-22(19)28(18-4-6-20(7-5-18)35(37)38)34(17)29-31-30(33-32-29)43-11-10-41-21-8-9-25-23(14-21)24(36)16-42-25;/h4-9,12-15,24,36H,10-11,16H2,1-3H3,(H,31,32,33);1H/q+1;/p-1
InChIKey VKDLLUGWBBVKSB-UHFFFAOYSA-M
Mol Weight 638.1 g/mol
Molecular Formula C30H28ClN5O7S
Exact Mass 637.139797 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3ALONtHzdoK
Name 6,7-DIMETHOXY-3-METHYL-1-(4-NITROPHENYL)-2-[5-[2-[(2,3-DIHYDROBENZODIOXAN-5-YL)-OXY]-ETHYLTHIO]-1,2,4-TRIAZOL-3-YL]-ISOQUINOLINIUM-CHLORIDE
Compound Number 3A/6
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C30H28ClN5O7S
InChI InChI=1S/C30H28N5O7S.ClH/c1-17-12-19-13-26(39-2)27(40-3)15-22(19)28(18-4-6-20(7-5-18)35(37)38)34(17)29-31-30(33-32-29)43-11-10-41-21-8-9-25-23(14-21)24(36)16-42-25;/h4-9,12-15,24,36H,10-11,16H2,1-3H3,(H,31,32,33);1H/q+1;/p-1
InChIKey VKDLLUGWBBVKSB-UHFFFAOYSA-M
Literature Reference Author I.PRAUDA,M.T.LAURITZ,J.REITER
Literature Reference Citation J.HETCYCL.CHEM.,41,915(2004)
Literature Reference DOI 10.1002/jhet.5570410611
Molecular Weight 638.095 g/mol
Solvent CDCl3
Source File Reference UWLU22544