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4-[[4-[1-[3-(4-CHLOROPHENYL)-1-METHYL-UREIDO]-ETHYL]-1H-1,2,3-TRIAZOL-1-YL]-METHYL]-BENZOIC-ACID
SpectraBase Compound ID Lteas2dSjiv
InChI InChI=1S/C20H20ClN5O3/c1-13(25(2)20(29)22-17-9-7-16(21)8-10-17)18-12-26(24-23-18)11-14-3-5-15(6-4-14)19(27)28/h3-10,12-13H,11H2,1-2H3,(H,22,29)(H,27,28)
InChIKey DFGGDABSCXNRQV-UHFFFAOYSA-N
Mol Weight 413.87 g/mol
Molecular Formula C20H20ClN5O3
Exact Mass 413.125467 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID LmNhCp9RejZ
Name 4-[[4-[1-[3-(4-CHLOROPHENYL)-1-METHYL-UREIDO]-ETHYL]-1H-1,2,3-TRIAZOL-1-YL]-METHYL]-BENZOIC-ACID
Compound Number 11C
Copyright Copyright © 2016-2024 W. Robien, Inst. of Org. Chem., Univ. of Vienna. All Rights Reserved.
Formula C20H20ClN5O3
InChI InChI=1S/C20H20ClN5O3/c1-13(25(2)20(29)22-17-9-7-16(21)8-10-17)18-12-26(24-23-18)11-14-3-5-15(6-4-14)19(27)28/h3-10,12-13H,11H2,1-2H3,(H,22,29)(H,27,28)
InChIKey DFGGDABSCXNRQV-UHFFFAOYSA-N
Literature Reference Author M.WROBEL,J.AUBE,B.KOENIG
Literature Reference Citation BEIL.J.ORG.CHEM.,8,1027(2012)
Literature Reference DOI 10.3762/bjoc.8.115
Molecular Weight 413.864 g/mol
Solvent DMSO-D6
Source File Reference UWIR10766