Buscar
Mostrando ítems 1-10 de 37
Computer-Assisted Approach to Structural Elucidation of Lignans
(TAYLOR & FRANCIS INC, 2008)
This paper reports an expert system (SISTEMAT) developed for structural determination of diverse chemical classes of natural products, including lignans, based mainly on 13C NMR and 1H NMR data of these compounds. The ...
New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems
(NATURAL PRODUCTS INC, 2010)
This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules. A first ...
Self-Sensitized Photooxygenation of 2H-Pyrans: Characterization of Unexpected Products Assisted by Computed Structural Elucidation and Residual Dipolar Couplings
(American Chemical Society, 2015-08)
The UVA (350 nm) irradiation of an α-pyran in the presence of oxygen led to the unexpected formation of a tetraoxygenated compound whose structure could not be unambiguously determined on the basis of conventional 1H-13C ...
NMR calculations with quantum methods: development of new tools for structural elucidation and beyond
(American Chemical Society, 2020-08)
ConspectusStructural elucidation is an important and challenging stage in the discovery of new organic molecules. Single-crystal X-ray analysis provides the most unquestionable results, though in practice the availability ...
Determination of the Relative Configuration of Terminal and Spiroepoxides by Computational Methods: Advantages of the Inclusion of Unscaled Data
(American Chemical Society, 2017-02)
The assignment of the relative configuration of spiroepoxides or related quaternary carbon-containing oxiranes can be troublesome and difficult to achieve. The use of GIAO NMR shift calculations can provide helpful assistance ...
Determination of the relative configuration of terminal and spiroepoxides by computational methods : advantages of the inclusion of unscaled data
(ACS Publications, 2017)
Abstract: The assignment of the relative configuration of spiroepoxides or related quaternary carbon-containing oxiranes can be troublesome and difficult to achieve. The use of GIAO NMR shift calculations can provide helpful ...
Phytochemical study of Senecio volckmannii assisted by CASE-3D with residual Dipolar Couplings and Isotropic 1H/13C NMR Chemical Shifts
(American Chemical Society, 2018-11)
Nine new eremophilanolides, with seven known sesquiterpenoids, and 4-hydroxyacetophenone were isolated from the aerial parts of Senecio volckmannii var. volckmannii. The structures of these compounds were fully characterized ...
A integração da tecnologia nos cursos de licenciatura em Letras do estado do Paraná a partir da perspectiva dos professores: um estudo de métodos mistos
(Universidade Tecnológica Federal do ParanáCuritibaPrograma de Pós-Graduação em Tecnologia, 2015-02-12)
The objective of this study was to analyze the integration of technology, or rather CALL – Computer Assisted Language Learning – in the classroom of Modern Languages courses in the state of Paraná. The Diffusion of Innovations ...
A joint theoretical and kinetic investigation on the fragmentation of (N-halo)-2-amino cycloalkanecarboxylates
(2002-06-15)
A combined theoretical and experimental study to elucidate the molecular mechanism for the Grob fragmentation of different (N-halo)-2-amino cyclocarboxylates with the nitrogen atom in exocyclic position: (N-Cl)-2-amino ...