13C, 15N and 113Cd NMR and Molecular Orbital Studies of Novel Bile Acid N-(2-aminoethyl)amides and Their Cd2+-complexes |
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Authors: | Jari Tamminen Erkki Kolehmainen Juha Linnanto Pirjo Vainiotalo Sami Vuorikoski Reijo Kauppinen |
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Institution: | (1) Department of Chemistry, University of Jyvälskylä, P.O.B. 35, FIN-40351 Jyväskylä, Finland;(2) Department of Chemistry, University of Joensuu, P.O.B. 111, FIN-80101 Joensuu, Finland |
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Abstract: | Lithocholic acid N-(2-aminoethyl)amide (1) and deoxycholic acid N-(2-aminoethyl)amide(2) have been prepared and characterized by1H, 13C and 15N NMR. The accurate molecular masses of 1 and 2 have been determined by ESI MS. The formation of the Cd2+-complexes (1+Cd and 2+Cd) in CD3OD solution have been detected by 1H,13C, 15N and 113Cd NMR. The 13C NMR chemical shift assignments of 1 and 2 and their Cd2+-complexes are based on DEPT-135 and z-GS 1H,13C HMQC experiments as well as comparison with the assignments of the related structures. The 15N NMR chemical shiftassignments of the ligands and theirCd2+-complexes are based on z-GS1H,15N HMBC experiments. 13C NMR chemical shift differences between 1and its 1:1 Cd2+-complex based on ab initiocalculations at Hartree-Fock SCI-PCM level using3-21G(d) basis set are in agreement with theexperimental shift changes observed onCd2+-complexation. |
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Keywords: | bile acid amides Cd2+-complexes 13C 15N and 113Cd NMR |
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