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Computer-aided Structure Elucidation of Neolignans
(NATURAL PRODUCTS INC, 2010)
This paper describes a new module of the expert system SISTEMAT used for the prediction of the skeletons of neolignans by (13)C NMR, (1)H NMR and botanical data obtained from the literature. SISTEMAT is composed of MACRONO, ...
Computational methods for NMR and MS for structure elucidation II: Database resources and advanced methods
(2019-11-01)
Technological advances have contributed to the evolution of the natural product chemistry and drug discovery programs. Recently, computational methods for nuclear magnetic resonance (NMR) and mass spectrometry (MS) have ...
Microwave-assisted synthesis and regioisomeric structural elucidation of novel benzimidazo[1,2d][1,4]benzodiazepinone derivatives
(ARKAT USA INC, 2009)
The synthesis of 5H-benzimidazo [1,2-d] [1,4] benzodiazepin -6(7H)-ones 3a-e from readily available 2-(2-aminophenyl)-1H-benzo[d]imidazole derivatives 2a-e and 2-bromoacetyl bromide under microwave conditions is described. ...
Montecrinanes A-C: Triterpenes with an Unprecedented Rearranged Tetracyclic Skeleton from Celastrus vulcanicola. Insights into Triterpenoid Biosynthesis Based on DFT Calculations
(Wiley, 2016)
Three new triterpenoids with an unprecedented 6/6/6/6-fused tetracyclic carbon skeleton, montecrinanes A-C (1-3), were isolated from the root bark of Celastrus vulcanicola, along with known D:B-friedobaccharanes (4-6), and ...
Trypanocidal tetrahydrofuran lignans from Peperomia blanda
(Pergamon-Elsevier B.V. Ltd, 2014)
Antimicrobial metabolites produced by an intertidal Acremonium furcatum
(Pergamon-elsevier Science LtdOxfordInglaterra, 2006)
Elucidating the crystal structure of the antimalarial drug (+/-)-mefloquine hydrochloride: a tetragonal hydrated species
(Wiley-Blackwell, 2014-08-01)
Albeit widely studied, the structure of the antimalarial drug (+/-)-mefloquine hydrochloride is still a controversial issue. A combination of X-ray powder diffraction, theoretical calculations and Fourier transform-infrared ...
Computational Chemistry to the Rescue: Modern Toolboxes for the Assignment of Complex Molecules by GIAO NMR Calculations
(Wiley VCH Verlag, 2016-06)
The calculations of NMR properties of molecules using quantum chemical methods have deeply impacted several branches of organic chemistry. They are particularly important in structural or stereochemical assignments of ...