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040			_cCICY
090			_aB-20422
245	1	0	_aDifferentiation of Cinchonine and Cinchonidine Derivatives Through 13C NMR Analysis of the Quinuclidine Ring
490	0		_aApplied Magnetic Resonance, HTTPS://DOI.ORG/10.1007/S00723-024-01687-3
500			_aArtículo
520	3		_aWith a view to developing a procedure for the diferentiation of cinchonine derivatives from cinchonidine derivatives by NMR analysis, experimental data on cinchonine and cinchonidine, after their dissolution in diferent solvents (CDCl3, CD3OD and DMSO-d6), were compared with theoretical data, originating from diferent methodologies: DP4, DP4+, J-DP4 and ANN. Taking into account the lower computational consumption, as well as the greater efciency in diferentiation, the method selected was the trained artifcial neural networks (ANN), which considered only the 13C data from the quinuclidine ring. The method successfully diferentiated derivatives originating from OH group protection in ester and ether forms; replacement of the OH group by F and NH2; insertions of N3, 1H-1,2,3-triazol-1-yl and CH3O groups, linked to the quinoline ring; conversion of the vinyl group to the 1-benzyl-1H-1,2,3-triazol-4-yl; and of hydrogenation, dehydrogenation, and bromination of the vinyl group. In all cases the application of the ANN method succeeded in diferentiation of cinchonine from cinchonidine derivatives.
650	1	4	_aARTIFICIAL NEURAL NETWORK METHODS
650	1	4	_aCOMPUTATIONAL CONSUMPTION
650	1	4	_aDIFFERENT SOLVENTS
650	1	4	_aGROUP PROTECTION
650	1	4	_aNMR ANALYSIS
650	1	4	_aOH-GROUPS
650	1	4	_aQUINOLINE RINGS
650	1	4	_aQUINUCLIDINES
650	1	4	_aVINYL GROUP
700	1	2	_aOliveira, D. F.
700	1	2	_aMachado, A. R.
700	1	2	_aAguilar, M. G.
700	1	2	_aViana, A. J.
856	4	0	_uhttps://drive.google.com/file/d/15UqPUIGZb3qP_adywRpkoZO8wDZg4HE2/view?usp=drive_link _zPara ver el documento ingresa a Google con tu cuenta: @cicy.edu.mx
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