A5071445056- Advanced NMR Techniques and Applications
- Molecular spectroscopy and chirality
- NMR spectroscopy and applications
- Crystallization and Solubility Studies
- X-ray Diffraction in Crystallography
- Analytical Chemistry and Chromatography
- Electron Spin Resonance Studies
- Advanced MRI Techniques and Applications
- Spectroscopy and Quantum Chemical Studies
- Metabolomics and Mass Spectrometry Studies
- Fluorine in Organic Chemistry
- Radical Photochemical Reactions
- Protein Structure and Dynamics
- Organometallic Complex Synthesis and Catalysis
- Synthesis and Biological Evaluation
- Asymmetric Synthesis and Catalysis
- Catalytic Cross-Coupling Reactions
- Catalytic C–H Functionalization Methods
- Chemical Synthesis and Analysis
- Machine Learning in Materials Science
- Laser-Matter Interactions and Applications
- Nuclear Physics and Applications
- Biochemical Analysis and Sensing Techniques
- Carbon dioxide utilization in catalysis
- Adipose Tissue and Metabolism
Pfizer (United States)
2022-2024
Carnegie Mellon University
2019-2022
Karlsruhe Institute of Technology
2013-2022
Karlsruhe University of Education
2018
The melanocortin-4 receptor (MC4R) is a centrally expressed, class A GPCR that plays key role in the regulation of appetite and food intake. Deficiencies MC4R signaling result hyperphagia increased body mass humans. Antagonism has potential to mitigate decreased weight loss setting anorexia or cachexia due underlying disease. Herein, we report on identification series orally bioavailable, small-molecule antagonists using focused hit effort optimization these provide clinical candidate 23....
Abstract Deuterium NMR imaging was used to evaluate the spatial distribution of degree alignment in different types media by monitoring deuterium quadrupolar splitting using spatially resolved techniques conventional liquid state instruments. These images allow unambiguous distinction magnetic field and inhomogeneities present partially aligned samples, revealing underlying reasons for linebroadening within an medium that cannot be explained sole analysis 1D 2 H spectra. For example, due...
Abstract The COSY experiment is an essential homonuclear 2D NMR for the assignment of resonances. Its multiplet line shape, however, often overly complicated, potentially leads to signal intensity losses, and responsible long minimum overall acquisition times. Herein, we present CLIP‐COSY, a COSY‐type yielding clean in‐phase peaks. It can be recorded within few minutes benefits from enhanced intensities most cross‐peaks. In combination with non‐uniform sampling, times further reduced,...
Residual dipolar couplings and other anisotropic NMR parameters are powerful tools for molecular structure elucidation when conventional techniques do not suffice. With current liquid crystalline preparations it is necessary to prepare two samples extract isotropic data from spectra derive the residual couplings. Here, we present preparation, measurement, interpretation of a novel biphasic phase where single sample can be used generate both data. First, introduce synthesis chiral polymer...
We present a method to use long-range CH coupling constants derive the correct diastereoisomer from molecular constitution of small molecules. A set 79 2 JCH and 3 values collected single HSQMBC experiment on sample strychnine were used in CASE-3D (computer-assisted 3D structure elucidation) protocol. In addition most commonly constants, subset 32 alone showed an excellent degree configuration selection. The study is mainly based comparison DFT-calculated 2,3 with experimental ones, critical...
Determination of the solution conformation both small organic molecules and peptides in water remains a substantial hurdle using NMR conformations to guide drug design due lack easy use alignment media. Herein we report flexible compressible chemically cross-linked poly-4-acrylomorpholine gel that can be used for cyclic water. To test new gel, residual dipolar couplings (RDCs) J-coupling constants were configurational analysis strychnine hydrochloride, molecule has been studied extensively...
Pulse sequences in NMR spectroscopy sometimes require the adjustment of effective flip angles with respect to experiment‐specific or sample‐specific parameters. Here, we present a quality factor for efficient optimization offset‐compensated broadband excitation pulses RF amplitude‐dependent (RADFA). After proof principle, physical limits amplitude‐restricted and power‐restricted RADFA are explored corresponding pulse shapes performances characterized detail. Copyright © 2015 John Wiley &...
A quantitative Nuclear Overhauser Effect (NOE) analysis approach that avoids the use of and internal reference distance to perform molecular configuration selection.
Abstract Novel CLIP‐COSY based homo‐ and heteronuclear correlation experiments are reported for the rapid, semi‐automated NMR assignment of small to medium‐sized molecules. The homonuclear corresponding relayed employ perfect‐echo mixing sequence in‐phase coherence transfer between directly and/or indirectly coupled proton spins. combined analysis resulting spectra made it possible easily track down, layer by layer, proton–proton connectivity network. In larger molecules narrow chemical...
Differentiating enantiomers using 2D bench-top NMR spectroscopy. Spectrometers working with permanent magnets at 1 T field strength allow the acquisition of data sets. In conjunction previously reported chiral alignment media, this setup allows measurement enantiomeric excess via residual dipolar couplings in stretched gelatine as a result reduced line width obtained by J-resolved
In medicinal chemistry, purification and characterization of organic compounds is an ever-growing challenge, with increasing number being synthesized at a decreased scale preparation. response to this trend, we developed parallel chemistry (PMC)-tailored platform, coupling automated mass spectrometry (MS) nuclear magnetic resonance spectroscopy (NMR) on range synthetic scales (∼3.0-75.0 μmol). Here, the generation acquisition 1.7 mm NMR samples fully integrated into high-throughput workflow,...
Chemically produced, accurately linkable oligosaccharides are of importance for the synthesis neo‐glycoproteins. On route to high‐mannose type N ‐glycans, we present a convenient several glycans bearing an azide moiety at reducing end. An azido‐glycan core structure as valuable precursor was modified into protected ‐glycan pentasaccharide and possibility modular attachment different antenna demonstrated through pentamannose donor glycosylation with structure. The azido function allows...
Pulse sequences in NMR spectroscopy sometimes require the application of pulses with effective flip angles different from 90° and 180°. Previously (Magn. Reson. Chem. 2015, 53, 886‐893), offset‐compensated broadband excitation RF‐amplitude‐dependent (RADFA) were introduced that are applicable such cases. However, especially RF‐amplitude‐restricted RADFA turned out to perform not as good desired terms achievable bandwidths. Here, a class linear phase slope is allows over much larger...
A variety of new racemic alcohol and ketone cyclooctadiene derivatives was prepared for their complexation with platinum to generate a class platinum(ii) complexes.
Abstract Determination of the solution conformation both small organic molecules and peptides in water remains a substantial hurdle using NMR conformations to guide drug design due lack easy use alignment media. Herein we report flexible compressible chemically cross‐linked poly‐4‐acrylomorpholine gel that can be used for cyclic water. To test new gel, residual dipolar couplings (RDCs) J ‐coupling constants were configurational analysis strychnine hydrochloride, molecule has been studied...
Abstract Das COSY ist ein wichtiges homonukleares 2D‐NMR‐Experiment zur Zuordnung von Resonanzen. Die Multiplettstruktur seiner Kreuzsignale jedoch häufig kompliziert, bedingt eine geringe Signalintensität und erfordert lange Aufnahmezeiten. Wir stellen das CLIP‐COSY vor, COSY‐artiges Experiment, reine Inphase‐Signale erzeugt. Es verstärkt die Intensität der meisten kann in wenigen Minuten aufgenommen werden. Durch Kombination mit nicht‐äquidistantem Abtasten (NUS) Messzeit weiter reduziert...
This work presents a new class of pulse to perform broadband universal rotation on two-level systems, independent the system preparation, using phase dispersion function. The authors present method optimal control avoid traps manifold, and find pulses half duration compared previous best pulses.
Abstract We present a method to use long‐range CH coupling constants derive the correct diastereoisomer from molecular constitution of small molecules. A set 79 2 J and 3 values collected single HSQMBC experiment on sample strychnine were used in CASE‐3D (computer‐assisted 3D structure elucidation) protocol. In addition most commonly constants, subset 32 alone showed an excellent degree configuration selection. The study is mainly based comparison DFT‐calculated 2,3 with experimental ones,...