SMASH 2013 Poster Abstracts

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Ignacio Alfonso915N NMR Spectroscopy for the Characterization of Disubstituted 1,2,3-Triazoles
Ana Ardá68UGM Enzymatic Inhibitors: Enhanced Affinity Through Polyfluorination Studied by NMR
Hanna Bartling13NMR Studies of the Photocatalytic Coupling of N-arylamines and Nucleophiles
M. Álvaro Berbís26Lanthanide-Chelating Conjugates as Tools for the Structural Elucidation of Small Molecules and the Study of Their Recognition by Receptors
Michael Bernstein29Enhancing qNMR with Automated Multiplet Selection
Michael Bernstein53A Versatile Software Tool for Mixtures Analysis
Charles Blundell19Quantification of Free Ligand Conformational Preferences by NMR and Their Relationship to the Bioactive Conformation
Carolyne Braga72NMR, Infrared and Theoretical Studies on Conformational Preferences of L-Aspartic Acid Dimethyl Ester
Milos Buděšínský118Six-Membered Saturated Heterocycles (N,P,S,Se) and Their Oxidation Products. Configuration Determination Using Exp. and Calc. NMR Chemical Shifts
Jonathan Byrne18Free Ligand Conformational Populations in Solution – A Powerful Drug Discovery Tool
M Isabel Calaza92Effect of a β-Phenyl Substituent on the Puckering Modes of Proline
Anna‑Carin Carlsson45Symmetric N-X-N Halogen Bonds are Preferred in Solution
Laura Castañar36Multi-Slice Spatially-Encoded NMR Experiments
Abril C. Castro31NMR Chemical Shifts in Nucleotides: Effect of Mg2+ Coordination at Various Sites
Sachin Chaudhari3Engagement of CF3 Group in N-H•••F-C Hydrogen Bond in the Solution State: NMR Spectroscopy and MD Simulation Studies
Carlos Cobas28Total FID Analysis via Complex Truncated Jacobi Operators
Anna Codina98Kinetics News: From Multiple Receivers to Dynamics Center
Adam Colbourne95Resolving Component Spectra in Diffusion NMR Data: OUTSCORE
Steven Coombes29Quantitative NMR For Reaction Understanding And Dissolution Monitoring - Tube v’s Flow Applications
Axelle Cotte117A New Approach to Separate Chemical Shift and Scalar Coupling of 1D Proton Spectra
Andrew Coy12Two-Dimensional NMR Spectroscopy on a Desktop Spectrometer
Niels de Roo62qNMR Approaches for Polar Low Molecular Weight Compounds in Complex Food Samples, a Case Study
Sílvia Diaz40Can Urine Metabolic Profiling Help to Diagnose or Predict Disorders of the Mother, Fetus and Newborn?
Maria Dolores Diaz67Solvation of Carbohydrates Isomers as Studied by DOSY NMR Spectroscopy
Martin Dracinsky17The Effects of Fast Molecular Motions and Solvation on NMR Parameters
Claudimar Duarte87Serine and Threonine Methyl Esters: Conformational Analysis and Relative Stabilities
John Edwards54PLS Regression Model Comparison of 60 and 300 MHz 1H qNMR of EPA and DHA Omega-3 Fatty Acids Obtained at Different Points in a Fish Oil Nutritional Supplement Manufacturing Process
Lauren Emery44T1 and T2 Relaxation of Tungsten Stannyl Complexes
Juan Félix Espinosa43New Methods for the Rapid and Simple Measurement of the Magnitude and Sign of 1H-19F Coupling Constants
Ignacio Fernández75Understanding the Diastereoselectivity of the Directed Ortho-Lithiation of Phosphinic Amides
Ignacio Fernández78Dilithiated 1,1’-Methylene-Bis-Imidazolethiones. Polymer or Discrete Species in Solution?
Daniel Finkelstein‑Shapiro51Solvent Dynamics: Counting Water Partners in a Protonation-Deprotonation Equilibrium
Christian Fischer39Automated Analysis of Polymers using NMR Spectroscopy
Christian Fischer65Automated 1H NMR Screening of Energy Drinks
Joerg Fohrer114NMR Study on the Dynamics of Chiral Dirhodium (II) Complexes
David Foley28Application of a 60 MHz Permanent Magnet NMR System to Online NMR Reaction Development in the Pharmaceutical Industry
Raluca Maria Fratila39Multinuclear Nanoliter 1D and 2D NMR Spectroscopy with a Single Planar Microcoil
M. Ángeles García73Solid State Fluorine NMR Studies on Bioactive Compounds
Albert Gargallo‑Garriga34Metabolomic Responses of Quercus ilex Seedlings to Wounding Simulating Herbivory
Carlos Geraldes81Interaction Studies of Human Laforin with Oligosaccharides by NMR, MST and ITC
Niels Geudens49Exploration of the Structure-Activity Relationship of Natural, Self-assembling Cyclic Lipodepsipeptides
Markus Godejohann96From Separation to Structure - NMR Hyphenation and Automated Structure Generation
M. Victoria Gómez11A Microfluidic NMR-Chip for Swift and Thorough Kinetic Studies
Sandra Groscurth97Structure Verification – Computer Assisted NMR Data Analysis
Ileana Guzzetti54A Comprehensive NMR Analysis of the Interaction between DKP-RGD Ligands and Membrane Proteins on Intact Cells
Michael Hammer3Structural and Mechanistic Studies on Enamine and Dienamine Intermediates
Maggy Hologne103NMR Diffusion and Chemometric Methods to Analyze Complex Mixtures of Surfactants
Peter W.A. Howe70Rapid Pulsing Artefacts in Pulsed-Field Gradient DQF-COSY Spectra
Mª José Iglesias69Differential Metabolic Response to Salinity and Silicon of Tomato Varieties
Johan Isaksson47Introducing Atomic Force Microscopy in Structure Elucidation – the Discovery of Breitfussin A and B, Highly Modified Halogenated Dipeptides from the Arctic Hydrozoan Thuiaria Breitfussi
Francisco Juárez‑González25Configurational and Conformational Analysis of Flexible Natural Compounds Using Residual Dipolar Couplings and Nuclear Overhauser Enhancements
Jochen Junker13Discussing Structural Proposals by Theoretical and Experimental NMR
Gennady Kalabin125qNMR 1H: Aromatic Carbon Content (Car) and Fractional Composition of Petroleum and its Products Determination
Alavi Karim110Symmetry Investigation of Three-Center Halogen Bonds in Solution
Jonathan Katz62Exploring Small Molecule Aggregation using NMR Spectroscopy and Small Molecule Probes
Pavel Kessler113Determination of 3D Structures Combining NMR, MS, and X-ray
Peter Kiraly80Reducing Convection Effects in DOSY with Triax Gradients
Matthias Köck23Configurational Analysis with a Small Number of NOEs – a Test Case
Andreas Kolmer14The Stability of N Heterotetracenes Towards Light and Oxygen as Investigated by NMR Spectroscopy
Andreas Kolmer37Conformational Analysis of Small Organic Molecules Using NOE and RDC Data: A Discussion
Krish Krishnamurthy2CRAFT (Complete Reduction to Amplitude Frequency Table) – Principles and Application to Food Sciences
Till Kühn37Quality Control of Compound Libraries
Tomas Lebl82RDC Based Conformational Analysis of Melohenine-B and O-Ethyl-14-epimelohenine-B
Richard Lewis20Chiral Solvation Revisited: Developing a CSA Method with a Single Enantiomer
Richard Lewis79Automated Structure Verification: How Does it Compare to a Chemist?
Ligia Llovera16Synthesis and Spectroscopy Characterization of New 6 Aminobenzimidazole Derivatives Useful as Biomarkers
Julyana Machado86NMR Assignment of Neomycin and Differentiation of Neomycin B and C Forms
Valeria Mannella22Defective Glucose Metabolism in Polycystic Kidney Disease Identifies a New Therapeutic Strategy
Radek Marek24Crystal Effects on NMR Chemical Shift Tensors: Electron and Shielding Deformation Densities
Manuel Martin‑Pastor11H S-Filter: Quantitative Edition of Singlets in 1D 1H NMR Spectra for the Study of Complex Mixtures
Manuel Martin‑Pastor4Versatile Incorporation of Drugs into Highly Aqueous Physical Hydrogels Evaluated by NMR Techniques
Ricardo Martinho55Ionic Liquids Polarity Effects on the Keto-enol Tautomerism Studied by NMR
T. Andrew Mobley108Scalar and Spin-Orbit Relativistic DFT Calculations of Nuclear Spin-spin Coupling in Cp2WXSnR2 Complexes
Fátima Morales46NMR and QSAR Studies of Purines and Pirimidines Antitumoral Agents
Ikenna Ndukwe88A Comparative Study of Some NMR Experiments Used for Measuring Heteronuclear Coupling Constants in Small Molecules
Alina Nicolescu93The Geographical Region Influence on 1H-NMR Urine Metabolomics Based Diagnosis
Clayton Oliveira94Anticancer Chloroquine-Metal Complexes: Characterization and Biological Activities
Lyege Oliveira106ss-NMR Studies of Phase Transitions Under Temperature Variation for Two Drugs
Tatielih Oliveira Xavier100Preparation and Characterization of a Binary Complex of Albendazole-Secnidazole by ssNMR
Tatiana Onofre de Lira105Comparative Analysis to Evaluate Metabolic Differences in Healthy and Pathologic Human Pancreatic Tissues Based on 1D HR-MAS NMR
Tineke Papavoine104Quantitation of Plasma Metabolites Using Prep HPLC and NMR
Zulay D. Pardo35Ultrafast-exoNOESY: a New Tool for Monitoring Dipolar Coupling
Zulay D. Pardo661H, 31P UF-HMBC: a Useful Tool for Real Time Monitoring of the Michaelis-Arbuzov Reaction
Charles Pathirana8NMR in Combating Counterfeit Pharmaceuticals
KowsalyaDevi Pavuluri48Application of Spatial Encoding in Relaxation Measurements and with In-homogeneous Magnetic Fields
Helena Pelantová122Metabolomics of Mouse Models of Obesity and Lipoatrophy
Yolanda Perez6Observation of GBV-C E1 Peptide Direct Binding to HIV-1 Fusion Peptide by STD-NMR
Manuel Pérez Pacheco48Finding the Balance: Optimum Reprocessing and Reporting Strategies for the Automatic Analysis of FBLD NMR Data
Míriam Pérez‑Trujillo10Differentiation of Enantiomers in Complex Systems by NMR Spectroscopy and Chiral Solvating Agents: Applications and Methodology
Ignacio Perez‑Victoria34Dereplication of Natural Products in Mixtures Using PFG Diffusion NMR Combined with an In-house 1H NMR Spectra Database
Jens Pilger21A Spin Diffusion Based Method to Determine Protein-Ligand Complex Structures Demonstrated on Enzymes of Pharmaceutical Interest
Radek Pohl119Conformation Analysis of Se and Te Containing Nucleoside Analogues
Ann‑Christin Pöppler58Polymer Networks for the Measurement of Anisotropic NMR Parameters
Ana Poveda41Multinuclear NMR Investigation of GPTMS Condensation
Eliška Procházková121NMR Ivestigation of Strong Intramolecular Hydrogen Bonds in 5-Nitrosopyrimidines
Luiz Queiroz Junior99Application of Theoretical Calculations to the Unequivocal Assignment of all the Solid State 13C NMR Signals of the Lamivudine Biftalate Cocrystal
Nicholas Rees115Fluxional C-H Activation in Sterically Encumbered Iridium Bis(N Heteocyclic Carbene) Complexes
Emine Sager111Characterization of Relative Configurations of Small Molecules using Residual Dipolar Couplings
David Šaman90Application of DOSY for Organogel Observation
Corinne Sanglar102Contribution of NMR Spectrometry within a Pharmaceutical Development Resulting from Extract of Plants
Zsuzsanna Santa23Do We Need High NMR Resolution for Small Molecules? – The Only Man Who Makes No Mistakes is the Man Who Never Does Anything
Javier Sastre Martinez30Study of Tn Antigen Mimetics and Their Interaction with Lectins Using NMR STD
Josep Saurí33HSQMBC-TOCSY Experiment: A Complementary Tool for Structure Elucidation
Volker Schmidts123NMR spectroscopic Characterization of Unsymmetrical Cube-Octameric Silsesquioxanes (COSS)
Sergey Sergey Goryainov124Combination of qNMR and DART-MS for the Fast Analysis of Suppositories without a Preliminary Extraction of Hydrophilic Substances
Maria Victoria Silva Elipe12From the Food to the Pharmaceutical Industry: How to Apply TD-NMR in Formulated Drugs
Davy Sinnaeve42NMR Approaches to Characterize the Structure and Self-assembly of Bacterial Cyclic Lipodepsipeptides
Nils Sorgenfrei85Guanidine Derivatives – H-Bond Networks and Conformational Preferences with Artificial Receptors Elucidated by NMR
Eduardo Sousa56Solution and Solid State NMR Spectroscopic Characterization of Efavirenz
Nazish Tanoli50A Close-up of New Coumarine Derivatives Inhibitors-AChE Interactions: Observation by Direct NMR Spectroscopy in Coordination with Docking Simulation
Sheraz Tanoli51From an Extract to Lead Candidate; A Faster and Ample Natural Product Extract Screening Through 1D & 2D STD NMR, 2D Tr-NOESY Together with a Hyphenation System
Godiraone Tatolo74Constant Time Gradient CRISIS HMBC (CTgc2HMBC) – Quantifying Improvements in SNR and Resolution
Christina Thiele7Pure Shift HSQC Measurements with perfectBIRD Decoupling – a Method to Decouple Diastereotopic Protons
Sérgio Thomasi77Unusual 2(1H)-Pyrazinones from a Brazilian Streptomyces sp. Revealed by LC-UV-SPE-NMR
Eduardo Troche Pesqueira32Cromolyn: Study of its Aggregation Model and Enhanced Properties as Alignment Media for Water Soluble Molecules
Linette Twigge71Magnetization Transfer Study on the Exchange Reaction of [Rh(N,O-Bid)(CO)(PPh3)] Complexes with PPh3
Pavleta Tzvetkova91COSMOS Program: A Promising RDC Evaluation Tool from Rigid to Flexible Organic Molecules
Ewoud van Velzen60qNMR Targeted Profiling of Food Compounds
Tiago Venâncio112Hyphenated LC-MS and NMR Techniques to Identify Metabolites of Bioactive Compounds
Martina Vermathen107Effect of a Hexanuclear Ruthenium Complex on the Metabolic Profile of Cancer Cells Studied by 1H HR-MAS NMR Spectroscopy
Jan Vícha27Precise Prediction of NMR Chemical Shifts in Heavy Transition-Metal Complexes (Pt, Ir, Au, Pd)
Paloma Vidal101JAMFIS: A New Approach for Conformational Studies of C-disaccharides
Renan Viesser83Differences on the NMR Parameters of the 1,2-Dihaloethenes Isomers
Gregory Walker76Structural Characterization of Carbazeran 3-N-Glucuronide
Patrick Wheeler45Computer Assisted Structure Elucidation: Faster and More Reliable Solutions Through Enhanced Data Preparation