Efficient Screening of Target‐Specific Selected Compounds in Mixtures by 19F NMR Binding Assay with Predicted 19F NMR Chemical Shifts
Sign Up to like & getrecommendations! Published in 2022 at "ChemMedChem"
DOI: 10.1002/cmdc.202200163
Abstract: Ligand‐based 19F NMR screening is a highly effective and well‐established hit‐finding approach. The high sensitivity to protein binding makes it particularly suitable for fragment screening. Different criteria can be considered for generating fluorinated fragment libraries.… read more here.
Keywords: 19f nmr; chemical shifts; nmr chemical; predicted 19f ... See more keywords
On the JAP Method for the Indirect Determination of Delocalized Currents from Experimental Chemical Shifts
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
DOI: 10.1002/cphc.202200411
Abstract: Abstract The JAP model (after Jirásek, Anderson, and Peeks) to retrieve global current strengths from experimental 1H chemical shifts has been tested with DFT computations. Both global and local tropicities are correctly predicted in most… read more here.
Keywords: determination delocalized; experimental chemical; jap method; chemical shifts ... See more keywords
State of the art and perspectives in the application of quantum chemical prediction of 1H and 13C chemical shifts and scalar couplings for structural elucidation of organic compounds
Sign Up to like & getrecommendations! Published in 2017 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4502
Abstract: Quantum mechanical prediction of chemical shifts and scalar couplings involving 1 H and 13 C nuclei is now a popular tool in structural elucidation of organic compounds. Here, we summarize the current state of the… read more here.
Keywords: chemical shifts; shifts scalar; scalar couplings; organic compounds ... See more keywords
On the accuracy factors and computational cost of the GIAO–DFT calculation of 15N NMR chemical shifts of amides
Sign Up to like & getrecommendations! Published in 2017 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4625
Abstract: The main factors affecting the accuracy and computational cost of Gauge‐independent Atomic Orbital–density functional theory (GIAO–DFT) calculation of 15N NMR chemical shifts in the benchmark series of 16 amides are considered. Among those are the… read more here.
Keywords: chemical shifts; nmr chemical; computational cost; 15n nmr ... See more keywords
NMR, MP2, and DFT study of thiophenoxyketenimines (o‐thio‐Schiff bases): Determination of the preferred form
Sign Up to like & getrecommendations! Published in 2018 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4677
Abstract: Five new thiophenoxyketinimines have been synthesized. 1H and 13C NMR spectra as well as deuterium isotope effects on 13C chemical shifts are determined, and spectra are assigned. DFT and MP2 calculations of both structures, chemical… read more here.
Keywords: chemical shifts; nmr mp2; dft; mp2 dft ... See more keywords
Toward the comprehensive calculations on the relationship between 1H, 13C, 31P chemical shifts, 2JPH, and the bonding structure of different phosphoryl benzamides
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4820
Abstract: A comprehensive investigation was performed on 1H, 13C, and 31P nuclear magnetic resonance (NMR) chemical shifts (CSs) of phosphoryl benzamide derivatives (C6H5C(O)NHP(O)R1R2), (R1, R2 = aziridine [L1], azetidine [L2], pyrrolidine [L3], piperidine [L4], azepane [L5],… read more here.
Keywords: 2jph bonding; chemical shifts; 13c 31p; basis ... See more keywords
A theoretical NMR study of polymorphism in crystal structures of azoles and benzazoles
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4824
Abstract: The NMR chemical shifts of two azoles and one benzazole whose crystal structures present polymorphism have been computed using the GIPAW approach. 15N and 13C nuclei have been studied. Statistical analysis of the computed 13C… read more here.
Keywords: nmr study; chemical shifts; crystal structures; theoretical nmr ... See more keywords
QSAR studies of phenylhydrazine‐substituted tetronic acid derivatives based on the 1H NMR and 13C NMR chemical shifts
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4830
Abstract: The quantitative structure–activity relationship models of 40 phenylhydrazine‐substituted tetronic acid derivatives were established between the 1H nuclear magnetic resonance (NMR) and 13C NMR chemical shifts and the antifungal activity against Fusarium graminearum, Botrytis cinerea, Rhizoctonia… read more here.
Keywords: chemical shifts; nmr chemical; 13c nmr; phenylhydrazine substituted ... See more keywords
Synthesis and structural elucidation of a phthalide analog using NMR analysis and DFT calculations
Sign Up to like & getrecommendations! Published in 2019 at "Magnetic Resonance in Chemistry"
DOI: 10.1002/mrc.4976
Abstract: Phtalides are secondary metabolites found in several fungi with a wide range of biological activities. A novel phthalide analog was synthesized by Diels–Alder reaction between cyclopentadiene and 3,4‐dichlorofuran‐2(5H)‐one. Quantum mechanical calculations were used in conjunction… read more here.
Keywords: chemical shifts; nmr chemical; synthesis structural; analysis ... See more keywords
Establishing an accurate gas phase reference frequency to quantify 129Xe chemical shifts in vivo
Sign Up to like & getrecommendations! Published in 2017 at "Magnetic Resonance in Medicine"
DOI: 10.1002/mrm.26229
Abstract: 129Xe interacts with biological media to exhibit chemical shifts exceeding 200 ppm that report on physiology and pathology. Extracting this functional information requires shifts to be measured precisely. Historically, shifts have been reported relative to… read more here.
Keywords: reference; gas phase; chemical shifts; establishing accurate ... See more keywords
Synthesis of Endic Anhydride Adducts with Uracil Fragments
Sign Up to like & getrecommendations! Published in 2018 at "Chemistry of Natural Compounds"
DOI: 10.1007/s10600-018-2595-5
Abstract: Development of synthetic methods for novel potentially biologically active compounds is currently one of the most pressing and high priority problems in chemistry and medicine. Pyrimidine derivatives, including 5-aminouracil, exhibit anti-depressant, anxiolytic, and nootropic activity… read more here.
Keywords: chemical shifts; pmr; chemistry; endic anhydride ... See more keywords