A5070728174- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Crystallography and molecular interactions
- Advanced NMR Techniques and Applications
- Curcumin's Biomedical Applications
- Synthesis of Organic Compounds
- Structural and Chemical Analysis of Organic and Inorganic Compounds
- Synthesis and Reactivity of Heterocycles
- Synthesis and Characterization of Heterocyclic Compounds
- Multicomponent Synthesis of Heterocycles
- Synthesis and biological activity
- Retinoids in leukemia and cellular processes
- Chemical Reaction Mechanisms
- Molecular spectroscopy and chirality
- Synthesis and Reactivity of Sulfur-Containing Compounds
- Plant Reproductive Biology
- Porphyrin and Phthalocyanine Chemistry
- Allergic Rhinitis and Sensitization
- RNA Interference and Gene Delivery
- Pharmacology and Obesity Treatment
- Axial and Atropisomeric Chirality Synthesis
- Synthesis and Properties of Aromatic Compounds
- Musculoskeletal pain and rehabilitation
- Medical research and treatments
- Radical Photochemical Reactions
National University of Distance Education
2011-2023
Instituto de Química Orgánica General
2011
University of Pavia
2011
This paper reports the (1)H, (13)C and (15)N NMR experimental study of five benzimidazoles in solution solid state ((13)C CPMAS NMR) as well theoretically calculated (GIAO/DFT) chemical shifts. We have assigned unambiguously "tautomeric positions" (C3a/C7a, C4/C7 C5/C6) NH-benzimidazoles that, some solvents state, appear different (blocked tautomerism). In case 1H-benzimidazole itself we measured prototropic rate HMPA-d 18.
A series of new (E)-3(5)-[β-(aryl)-ethenyl]-5(3)-phenyl-1H-pyrazoles bearing fluorine atoms at different positions the aryl group have been synthesized starting from corresponding β-diketones. All compounds characterized by elemental analysis, DSC as well NMR (1H, 13C, 19F and 15N) spectroscopy in solution solid state. Three structures solved X-ray diffraction confirming tautomeric forms detected state NMR. The vitro study their inhibitory potency selectivity on activity nNOS eNOS...
A group of 13 curcuminoid pyrazoles was investigated for their cytotoxicity on three tumoral cell lines (HT‐29, MCF‐7, and HeLa) one non‐tumoral human line (HEK‐293). The values obtained were compared with those curcumin. subset selected derivatives also studied ability to downregulate expression the hTERT c‐Myc genes, which are both involved in telomerase activity.
A series of fourteen new asymmetrical 1,3-diketone derivatives have been synthesized and evaluated in the ABTS, FRAP DPPH assays as a chemotype with antioxidant drug-like properties. All compounds displayed low cytotoxicity comparison to curcumin against human neuroblastoma SH-SY5Y cell line. Among them, (3Z,5E)-6-(2,5-difluoro-4-hydroxy-phenyl)-1,1,1-trifluoro-4-hydroxyhexa-3,5-dien-2-one (6b) (3Z,5E)-6-(2,3-difluoro-4-hydroxy-phenyl)-1,1,1-trifluoro-4-hydroxyhexa-3,5-dien-2-one (7b)...
Abstract 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 tautomerism have been established by 1 H, 13 C, 15 N and 19 F nuclear magnetic resonance in solution supported density functional theory calculations at B3LYP/6‐311++G(d,p) level. compounds obtained from ( E )‐5‐(2‐fluoro‐4‐hydroxyphenyl)‐1‐phenylpent‐4‐ene‐1,3‐dione were analyzed X‐ray crystallography...
The NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15 N 13 C nuclei studied. Statistical analysis indicates that reproduce with a high degree accuracy those experimentally reported. This methodology can be used to identify other polymorphic structures.
The synthesis, reactivity, and properties of pyrazaboles pyrazolylboranes have been reviewed with special attention to the NMR X-ray structures. 104 structures are presented 150 references cited, which is a significant expansion previous reviews. It appears that several items incomplete others deserve further development indicating than field needs new research contributions in particular coordination chemistry, clearly underdeveloped.
Abstract The X‐ray crystal structure of 2‐benzyl‐1 H ‐benzimidazole, 2BnBzIm , was determined at 293 K showing no dynamic phenomena (disorder) any class. On the other hand, some 13 C NMR signals were absent in CPMAS spectrum (100 MHz, 300 K). We decided to carry out variable‐temperature SSNMR and discovered that missing are ortho meta carbons phenyl ring benzyl group. Line‐shape analysis Eyring equation used determine barrier, which compared with calculated DFT for gas phase it is much lower.
The title compound, C 11 H 12 N 2 , is not planar due to the folding of seven-membered ring. In crystal, molecules are packed opposite each other minimize electronic repulsion but long intermolecular distances indicate that no directional contacts found.
Herein, we present a complete crystallographic study of three series N1-aryl substituted-2-pyrazolines, the aryl group being 4-nitrophenyl (series 1), 2,4-dinitrophenyl 2), and 2,4,6-trinitrophenyl 3). The structural features, bond distances angles as well torsions for each single compound will be described comparatively discussed with data related heterocycles found in Cambridge Structural Database (2020.2.0). A deeper look at has been achieved to know influence substituents on molecular...