Modelling 1H NMR Spectra of Organic Compounds


Book Description

Provides a theoretical introduction to graduate scientists and industrial researchers towards the understanding of the assignment of 1H NMR spectra Discusses, and includes on enclosed CD, one of the best, the fastest and most applicable pieces of NMR prediction software available Allows students of organic chemistry to solve problems on 1H NMR with access to over 500 assigned spectra




Organic Structures from Spectra


Book Description

Organic Structures from Spectra, Fourth Edition consists of a carefully selected set of over 300 structural problems involving the use of all the major spectroscopic techniques. The problems are graded to develop and consolidate the student’s understanding of Organic Spectroscopy, with the accompanying text outlining the basic theoretical aspects of major spectroscopic techniques at a level sufficient to tackle the problems. Specific changes for the new edition will include A significantly expanded section on 2D NMR spectroscopy focusing on COSY, NOESY and CH-Correlation Incorporating new material into some tables to provide extra characteristic data for various classes of compounds Additional basic information on how to solve spectroscopic problems Providing new problems within the area of 10 2D NMR spectroscopy More problems at the ‘simpler’ end of the range As with previous editions, this book combines basic theory, practical advice and sensible approaches to solving spectra problems. It will therefore continue to prove invaluable to students studying organic spectroscopy across a range of disciplines.




Spectroscopy of Organic Compounds


Book Description

The Sixth Edition Of This Widely Used Text Includes New Examples / Spectra / Explanations / Expanded Coverage To Update The Topic Of Spectroscopy. The Artwork And Material In All Chapters Has Been Revised Extensively For Students Understanding.New To This Edition * New Discussion And New Ir, 1H Nmr, 13C Nmr And Ms Spectra. * More Important Basic Concepts Highlighted And Put In Boxes Throughout This Edition. * Chapters On 1H Nmr And 13C Nmr Rewritten And Enlarged. More On Cosy, Hetcor, Dept And Inadequate Spectra. * A Rational Approach For Solving The Structures Via Fragmentation Pathways In Ms. * Increased Power Of The Book By Providing Further Extensive Learning Material In This Revised Edition. * A Quick And An Easy Access To Topics In Ugc Model Curricula.With Its Comprehensive Coverage And Systematic Presentation The Book Would Serve As An Excellent Text For B.Sc. (Hons.) And M.Sc. Chemistry Students. It Provides Knowledge To Excel At Any Level, University Examination, Competitive Examinations E.G. Net And Before Interview Boards.




Annual Reports on NMR Spectroscopy


Book Description

Nuclear magnetic resonance (NMR) is an analytical tool used by chemists and physicists to study the structure and dynamics of molecules. In recent years, no other technique has gained such significance as NMR spectroscopy. It is used in all branches of science in which precise structural determination is required and in which the nature of interactions and reactions in solution is being studied. Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy. Annual Reports on NMR Spectroscopy has established itself as a premier means for the specialist and non-specialist alike to become familiar with new techniques and applications of NMR spectroscopy




LC-NMR


Book Description

The isolation and structural characterization of substances present at very low concentrations, as is necessary to satisfy regulatory requirements for pharmaceutical drug degradants and impurities, can present scientific challenges. The coupling of HPLC with NMR spectroscopy has been at the forefront of cutting-edge technologies to address these issues. LC-NMR: Expanding the Limits of Structure Elucidation presents a comprehensive overview of key concepts in HPLC and NMR that are required to achieve definitive structure elucidation with very low levels of analytes. Because skill sets from both of these highly established disciplines are involved in LC-NMR, the author provides introductory background to facilitate readers’ proficiency in both areas, including an entire chapter on NMR theory. The much-anticipated second edition provides guidance in setting up LC-NMR systems, discussion of LC methods that are compatible with NMR, and an update on recent hardware and software advances for system performance, such as improvements in magnet design, probe technology, and solvent suppression techniques that enable unprecedented mass sensitivity in NMR. This edition features methods to quantify concentration and assess purity of isolated metabolites on the micro scale and incorporates computational approaches to accelerate the structure elucidation process. The author also includes implementation and application of qNMR and automated and practical use of computational chemistry combined with QM and DFT to predict highly accurate NMR chemical shifts. The text focuses on current developments in chromatographic-NMR integration, with particular emphasis on utility in the pharmaceutical industry. Applications include trace analysis, analysis of mixtures, and structural characterization of degradation products, impurities, metabolites, peptides, and more. The text discusses novel uses and emerging technologies that challenge detection limits as well future directions for this important technique. This book is a practical primary resource for NMR structure determination—including theory and application—that guides the reader through the steps required for isolation and NMR structure elucidation on the micro scale.




Organic Structures from Spectra


Book Description

The derivation of structural information from spectroscopic data is now an integral part of organic chemistry courses at all Universities. A critical part of any such course is a suitable set of problems to develop the students’ understanding of how organic structures are determined from spectra. The book builds on the very successful teaching philosophy of learning by hands-on problem solving; carefully graded examples build confidence and develop and consolidate a student’s understanding of organic spectroscopy. Organic Structures from Spectra, 6th Edition is a carefully chosen set of about 250 structural problems employing the major modern spectroscopic techniques, including Mass Spectrometry, 1D and 2D 13C and 1H NMR Spectroscopy and Infrared Spectroscopy. There are 25 problems specifically dealing with the interpretation of spin–spin coupling in proton NMR spectra and 10 problems based on the quantitative analysis of mixtures using proton and carbon NMR spectroscopy. The accompanying text is descriptive and only explains the underlying theory at a level that is sufficient to tackle the problems. The text includes condensed tables of characteristic spectral properties covering the frequently encountered functional groups. The examples themselves have been selected to include all important structural features and to emphasise connectivity arguments and stereochemistry. Many of the compounds were synthesised specifically for this book. In this collection, there are many additional easy problems designed to build confidence and to demonstrate basic principles. The Sixth Edition of this popular textbook: now incorporates many new problems using 2D NMR spectra (C–H Correlation spectroscopy, HMBC, COSY, NOESY and TOCSY); has been expanded and updated to reflect the new developments in NMR spectroscopy; has an additional 40 carefully selected basic problems; provides a set of problems dealing specifically with the quantitative analysis of mixtures using NMR spectroscopy; features proton NMR spectra obtained at 200, 400 and 600 MHz and 13C NMR spectra including routine 2D C–H correlation, HMBC spectra and DEPT spectra; contains a selection of problems in the style of the experimental section of a research paper; includes examples of fully worked solutions in the appendix; has a complete set of solutions available to instructors and teachers from the authors. Organic Structures from Spectra, Sixth Edition will prove invaluable for students of Chemistry, Pharmacy and Biochemistry taking a first course in Organic Chemistry.




Progress in Medicinal Chemistry


Book Description

Progress in Medicinal Chemistry provides a review of eclectic developments in medicinal chemistry. This volume includes chapters covering recent advances in cancer therapeutics, fluorine in medicinal chemistry, a perspective on the next generation of antibacterial agents derived by manipulation of natural products, a new era for Chagas Disease drug discovery? and imaging in drug development. - Extended timely reviews of topics in medicinal chemistry - Targets and technologies relevant to the discovery of tomorrow's drugs - Analyses of successful drug discovery programmes




Structure Determination of Organic Compounds


Book Description

This succinct compilation of essential reference data for the interpretation of NMR, IR, UV/Vis, and mass spectra also provides a hands-on guide for interpreting experimental spectral data and elucidating the structure of the respective compounds behind them. This fourth edition of the highly successful and concise textbook contains about 20% new data.




Computational Phytochemistry


Book Description

Computational Phytochemistry, Second Edition, explores how recent advances in computational techniques and methods have been embraced by phytochemical researchers to enhance many of their operations, refocusing and expanding the possibilities of phytochemical studies. By applying computational aids and mathematical models to extraction, isolation, structure determination, and bioactivity testing, researchers can obtain highly detailed information about phytochemicals and optimize working approaches. This book aims to support and encourage researchers currently working with or looking to incorporate computational methods into their phytochemical work. Topics in this book include computational methods for predicting medicinal properties, optimizing extraction, isolating plant secondary metabolites, and building dereplicated phytochemical libraries. The roles of high-throughput screening, spectral data for structural prediction, plant metabolomics, and biosynthesis are all reviewed before the application of computational aids for assessing bioactivities and virtual screening is discussed. Illustrated with detailed figures and supported by practical examples, this book is an indispensable guide for all those involved with the identification, extraction, and application of active agents from natural products. This new edition captures remarkable advancements in mathematical modeling and computational methods that have been incorporated in phytochemical research, addressing, e.g., extraction, isolation, structure determination, and bioactivity testing of phytochemicals. - Includes step-by-step protocols for various computational and mathematical approaches applied to phytochemical research - Features clearly illustrated chapters contributed by highly reputable researchers - Covers all key areas in phytochemical research, including virtual screening and metabolomics




Organic Structures from Spectra


Book Description

The derivation of structural information from spectroscopic data is now an integral part of organic chemistry courses at all Universities. A critical part of any such course is a suitable set of problems to develop the student’s understanding of how structures are determined from spectra. Organic Structures from Spectra, Fifth Edition is a carefully chosen set of more than 280 structural problems employing the major modern spectroscopic techniques, a selection of 27 problems using 2D-NMR spectroscopy, more than 20 problems specifically dealing with the interpretation of spin-spin coupling in proton NMR spectra and 8 problems based on the quantitative analysis of mixtures using proton and carbon NMR spectroscopy. All of the problems are graded to develop and consolidate the student’s understanding of organic spectroscopy. The accompanying text is descriptive and only explains the underlying theory at a level which is sufficient to tackle the problems. The text includes condensed tables of characteristic spectral properties covering the frequently encountered functional groups. The examples themselves have been selected to include all important common structural features found in organic compounds and to emphasise connectivity arguments. Many of the compounds were synthesised specifically for this purpose. There are many more easy problems, to build confidence and demonstrate basic principles, than in other collections. The fifth edition of this popular textbook: • includes more than 250 new spectra and more than 25 completely new problems; • now incorporates an expanded suite of new problems dealing with the analysis of 2D NMR spectra (COSY, C H Correlation spectroscopy, HMBC, NOESY and TOCSY); • has been expanded and updated to reflect the new developments in NMR and to retire older techniques that are no longer in common use; • provides a set of problems dealing specifically with the quantitative analysis of mixtures using NMR spectroscopy; • features proton NMR spectra obtained at 200, 400 and 600 MHz and 13C NMR spectra include DEPT experiments as well as proton-coupled experiments; • contains 6 problems in the style of the experimental section of a research paper and two examples of fully worked solutions. Organic Structures from Spectra, Fifth Edition will prove invaluable for students of Chemistry, Pharmacy and Biochemistry taking a first course in Organic Chemistry. Contents Preface Introduction Ultraviolet Spectroscopy Infrared Spectroscopy Mass Spectrometry Nuclear Magnetic Resonance Spectroscopy 2DNMR Problems Index Reviews from earlier editions “Your book is becoming one of the “go to” books for teaching structure determination here in the States. Great work!” “…I would definitely state that this book is the most useful aid to basic organic spectroscopy teaching in existence and I would strongly recommend every instructor in this area to use it either as a source of examples or as a class textbook”. Magnetic Resonance in Chemistry “Over the past year I have trained many students using problems in your book - they initially find it as a task. But after doing 3-4 problems with all their brains activities... working out the rest of the problems become a mania. They get addicted to the problem solving and every time they solve a problem by themselves, their confident level also increases.” “I am teaching the fundamentals of Molecular Spectroscopy and your books represent excellent sources of spectroscopic problems for students.”