A study of the conformational properties, both referred to the heterocyclic ring and to the ammonium sustituent, has been carried out on dimethylaminomethylmethiodide derivatives of 2-methyl substituted 5- membered satyrated hetrocycles having cholinergic activity. The experimental employed is NMR of the proton: the spectra were fully analyzed and all the multiplet parameters tentatively assigned. Vicinal coupling constants were employed for the conformational study by introducing them in a best fit procedure between experimental and calculated (by a semi-empirical method) values. The molecular conformation thus obtained were compared with results previously obtained for a few of the compounds here examined or for similar systems and employed for discussing the possible factors relating molecular geometry to their biological activity.
Conformational Analysis of 5-Membered Ring Compounds having Cholinergic Activity / Benassi, R., Schenetti, L., Taddei, F., L., V., V., F.. - In: TETRAHEDRON. - ISSN 0040-4020. - STAMPA. - 39:(1983), pp. 3171-3180. [10.1016/S0040-4020(01)91562-3]
Conformational Analysis of 5-Membered Ring Compounds having Cholinergic Activity
BENASSI, Rois;SCHENETTI, Luisa;TADDEI, Ferdinando;
1983
Abstract
A study of the conformational properties, both referred to the heterocyclic ring and to the ammonium sustituent, has been carried out on dimethylaminomethylmethiodide derivatives of 2-methyl substituted 5- membered satyrated hetrocycles having cholinergic activity. The experimental employed is NMR of the proton: the spectra were fully analyzed and all the multiplet parameters tentatively assigned. Vicinal coupling constants were employed for the conformational study by introducing them in a best fit procedure between experimental and calculated (by a semi-empirical method) values. The molecular conformation thus obtained were compared with results previously obtained for a few of the compounds here examined or for similar systems and employed for discussing the possible factors relating molecular geometry to their biological activity.
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