Results 11 to 20 of about 22,492,002 (302)

NMR-Verified Dearomatization of 5,7-Substituted Pyrazolo[1,5-a]pyrimidines

Molecules, 2023
Tetrahydropyrazolo[1,5-a]pyrimidine (THPP) is an attractive scaffold for designing biologically active compounds. The most obvious way to obtain such compounds is to reduce pyrazolopyrimidines with complex hydrides, because the pyrimidine ring is reduced
Daria Novikova, Ammar Al Mustafa, Tatyana Grigoreva, Svetlana Vorona, Stanislav Selivanov, Vyacheslav Tribulovich   +5 more
doaj   +1 more source

INSIGHT INTO THE CONFORMATIONAL SPACE OF N-BENZYL-N-(FURAN-2-YLMETHYL)ACETAMIDE BY NMR SPECTROSCOPY AND DFT CALCULATIONS [PDF]

Química Nova, 2021
In this study, the conformational behavior of N-benzyl-N-(furan-2-ylmethyl) acetamide in chloroform was addressed by using a combined experimental/theoretical strategy using NMR spectroscopy and quantum chemical calculations.
Jeisson D. Corredor Montaña, Alix E. Loaiza, Gustavo P. Romanelli, Isabelle De Waele, Yeny A. Tobón, Jovanny A. Gómez Castaño   +5 more
doaj   +2 more sources

Controlling the Redox Catalytic Activity of a Cyclic Selenide Fused to 18-Crown-6 by the Conformational Transition Induced by Coordination to an Alkali Metal Ion

Molecules, 2023
trans-3,4-Dihydroxyselenolane (DHS), a water-soluble cyclic selenide, exhibits selenoenzyme-like unique redox activities through reversible oxidation to the corresponding selenoxide.
Michio Iwaoka, Hajime Oba, Takeru Ito
doaj   +1 more source

N-(2,3-Difluorophenyl)-2-fluorobenzamide

Molbank, 2023
The title compound N-(2,3-difluorophenyl)-2-fluorobenzamide or (Fo23) was obtained at high yield (88%) from the condensation reaction of 2-fluorobenzoyl chloride with 2,3-difluoroaniline using standard synthetic procedures.
Niall Hehir, John F. Gallagher
doaj   +1 more source

Conformational effects on the Circular Dichroism of Human Carbonic Anhydrase II: a multilevel computational study [PDF]

, 2013
Circular Dichroism (CD) spectroscopy is a powerful method for investigating conformational changes in proteins and therefore has numerous applications in structural and molecular biology. Here a computational investigation of the CD spectrum of the Human
Uno Carlsson, Kia Balali-Mood (210078), Karabencheva-Christova, Tatyana G, Balali-Mood Kia, Gary W. Black (382116), Black Gary W., Carlsson, Uno,, Kia Balali-Mood, Christov, Christo Z., Carlsson, Uno, Balali-Mood, Kia,, Christo Z Christov, Christov, Christo, Christov Christo Z., Karabencheva-Christova, Tatyana G,, Tatyana G. Karabencheva-Christova (382114), Uno Carlsson (382115), Black, Gary W., Karabencheva-Christova, Tatyana, Christo Z. Christov (382117), Tatyana G Karabencheva-Christova, Balali-Mood, Kia, Karabencheva-Christova Tatyana G., Carlsson Uno, Black, Gary W.,, Gary W Black, Black, Gary, Christov, Christo Z.,   +27 more
core   +1 more source

Conformationally Flexible Ellagitannins: Conformational Analysis of Davidiin and Punicafolin via DFT Calculation of 1H NMR Coupling Constants [PDF]

, 2023
Many ellagitannins with various conformations of their glucose moiety have been isolated from natural sources. Here, a conformational analysis was performed via the density functional theory calculation of 1H NMR coupling constants. It was observed that,
Takashi, Tanaka, Chiho, Okubo, Yoshinori, Saito, Yosuke, Matsuo, Misato, Iki   +4 more
core   +2 more sources

Efficiency and suitability when exploring the conformational space of phase transfer catalysts [PDF]

, 2022
In this study, a complete exploration of the conformational space of phase transfer catalysts by means of computational methods benchmarking is presented.
Iñigo, Iribarren, Cristina, Trujillo
core   +1 more source

Structural, Conformational and Spectroscopic Investigations of a Biologically Active Compound: L-Dopa

Applied Sciences, 2023
Structural, conformational and spectroscopic investigations of the L-dopa molecule were made at the b3lyp/6-311++g** level using the Gaussian 09 software.
Rohit Kumar Yadav, Ram Anjore Yadav, Irena Kostova   +2 more
doaj   +1 more source

APPLICATIONS OF NMR AND THEORETICAL CALCULATIONS TO STUDY THE O-H∙∙∙N INTRAMOLECULAR HYDROGEN BOND EFFECT ON THE CONFORMATIONAL EQUILIBRIUM OF CIS-3-N-ETHYLAMINOCYCLOHEXANOL AND CIS-3-N,N-DIETHYLAMINOCYCLOHEXANOL [PDF]

Química Nova, 2023
Textbooks show that in cis-1,3-disubstituted cyclohexane molecule, the conformer with the substituents in the diaxial positions is higher in energy and hence, it presents a low population in the conformational equilibrium.
Paulo R. de Oliveira, Roberto Rittner, Palimecio G. Guerrero Jr., Patrick R. Batista, Gustavo J. Costa   +4 more
doaj   +1 more source

Conformational Itinerary of Sucrose During Hydrolysis by Retaining Amylosucrase

Frontiers in Chemistry, 2019
By means of QM(DFT)/MM metadynamics we have unraveled the hydrolytic reaction mechanism of Neisseria polysaccharea amylosucrase (NpAS), a member of GH13 family.
Santiago Alonso-Gil, Joan Coines, Isabelle André, Carme Rovira, Carme Rovira   +4 more
doaj   +1 more source