Examinando por Autor "Torres, M. Rosario"

Mostrando 1 - 4 de 4
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    Publicación
    Curcumin Related 1,4-Diazepines: Regioselective Synthesis, Structure Analysis, Tautomerism, NMR Spectroscopy, X-ray Crystallography, Density Functional Theory and GIAO Calculations
    (Wiley, 2017-05-02) Andrade, Ana; Claramunt, Rosa María; Torralba, M. Carmen; Torres, M. Rosario; Alkorta, Ibon; Elguero, J.; Nieto Gómez, Carla Isabel; Sanz del Castillo, Dionisia
    The reaction of 1,2-ethylenediamine with seven fluorinated β-diketones affords two different 1,4-diazepine series depending on the experimental conditions. Their structures as well as tautomerism have been established by 1H, 13C, 15N and 19F nuclear magnetic resonance in solution supported by density functional theory calculations at the B3LYP/6-311++G(d,p) level. The two compounds obtained from (E)-5-(2-fluoro-4-hydroxyphenyl)-1-phenylpent-4-ene-1,3-dione were analyzed by X-ray crystallography and studied by solid-state NMR.
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    Publicación
    Fluorination Effects on NOS Inhibitory Activity of Pyrazoles Related to Curcumin
    (MDPI, 2015-08-28) Cabildo Miranda, Mª del Pilar; Cornago, María del Pilar; Sanz del Castillo, Dionisia; Claramunt, R. M.; Torralba, M. Carmen; Torres, M. Rosario; Elguero, J.; Garcia, J. A.; Acuña Castroviejo, Darío; Nieto Gómez, Carla Isabel; López Peláez, Antonio
    A series of new (E)-3(5)-[β-(aryl)-ethenyl]-5(3)-phenyl-1H-pyrazoles bearing fluorine atoms at different positions of the aryl group have been synthesized starting from the corresponding β-diketones. All compounds have been characterized by elemental analysis, DSC as well as NMR (1H, 13C, 19F and 15N) spectroscopy in solution and in solid state. Three structures have been solved by X-ray diffraction analysis, confirming the tautomeric forms detected by solid state NMR. The in vitro study of their inhibitory potency and selectivity on the activity of nNOS and eNOS (calcium-calmodulin dependent) as well as iNOS (calcium-calmodulin independent) isoenzymes is presented. A qualitative structure–activity analysis allowed the establishment of a correlation between the presence/absence of different substituents with the inhibition data proving that fluorine groups enhance the biological activity. (E)-3(5)-[β-(3-Fluoro-4-hydroxyphenyl)-ethenyl]-5(3)-phenyl-1H-pyrazole (13), is the best inhibitor of iNOS, being also more selective towards the other two isoforms.
  • Miniatura
    Publicación
    Molecular structure in the solid state by X-ray crystallography and SSNMR and in solution by NMR of two 1,4-diazepines
    (Elsevier, 2017-10-23) Nieto Gómez, Carla Isabel; Sanz del Castillo, Dionisia; Claramunt, Rosa María; Torralba, María Carmen; Torres, M. Rosario; Alkorta, Ibon; Elguero, José
    The crystals of two 1,4-diazepines prepared from curcuminoid β-diketones and ethylenediamine were studied by X-ray crystallography and NMR. Their tautomerism, intramolecular hydrogen bonds and conformation were determined
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    The structure of β-diketones related to curcumin determined by X-ray crystallography, NMR (solution and solid state) and theoretical calculations
    (Springer, 2013-12-09) Nieto Gómez, Carla Isabel; Cabildo Miranda, María del Pilar; Claramunt, Rosa M.; Cornago, María del Pilar; Sanz del Castillo, Dionisia; Torralba, M. Carmen; Torres, M. Rosario; Ferraro, Marta B.; Alkorta, Ibon; Marín Luna, Marta; Elguero, José
    Structural data are reported on sixteen ketoenols of β-diketones: solution NMR, solid-state NMR (CPMAS and MAS) and X-ray crystallography (four compounds, where three are new). The emphasis is on the tautomerism between both ketoenols, in solution and in the solid state. GIAO/B3LYP/6-311++G(d,p) and Quantum ESPRESSO (QE) calculations were used and compared. For average values, the GIAO/DMSO-PCM is enough, but splittings can only be approached by using QE. A case of rotational disorder has been analyzed. Some anomalies related to C–F bonds and to the C–CF3 group have been detected.