Cargando…

The Potential Utility of Predicted One Bond Carbon-Proton Coupling Constants in the Structure Elucidation of Small Organic Molecules by NMR Spectroscopy

NMR spectroscopy is the most popular technique used for structure elucidation of small organic molecules in solution, but incorrect structures are regularly reported. One-bond proton-carbon J-couplings provide additional information about chemical structure because they are determined by different f...

Descripción completa

Detalles Bibliográficos
Autores principales:	Venkata, Chandrasekhar, Forster, Mark J., Howe, Peter W. A., Steinbeck, Christoph
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Public Library of Science 2014
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4218771/ https://www.ncbi.nlm.nih.gov/pubmed/25365289 http://dx.doi.org/10.1371/journal.pone.0111576

Ejemplares similares

Fast Proton Exchange in Histidine: Measurement of Rate Constants through Indirect Detection by NMR Spectroscopy
por: Sehgal, Akansha Ashvani, et al.
Publicado: (2014)

Rapid Measurement of Heteronuclear Coupling Constants in Complex NMR Spectra
por: Mycroft, Coral, et al.
Publicado: (2023)

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction
por: Kuhn, Stefan, et al.
Publicado: (2008)

Elucidating the mechanisms underlying protein conformational switching using NMR spectroscopy
por: Jain, Shefali, et al.
Publicado: (2022)

All-in-one NMR spectroscopy of small organic molecules: complete chemical shift assignment from a single NMR experiment
por: Rao Kakita, Veera Mohana, et al.
Publicado: (2020)

NMR (1)H-Shielding Constants of Hydrogen-Bond Donor Reflect Manifestation of the Pauli Principle
por: Zarycz, M. Natalia C., et al.
Publicado: (2018)

Basic one- and two- dimensional NMR spectroscopy.
por: Friebolin, Horst
Publicado: (1990)

Basic one- and two-dimensional NMR spectroscopy
por: Friebolin, Horst
Publicado: (1993)

Review of “Contemporary computer-assisted approaches to molecular structure elucidation (new developments in NMR)” by Mikhail E Elyashberg, Antony Williams and Kirill Blinov
por: Steinbeck, Christoph
Publicado: (2013)

Hydrogen Bonding Between Ions of Like Charge in Ionic Liquids Characterized by NMR Deuteron Quadrupole Coupling Constants—Comparison with Salt Bridges and Molecular Systems
por: Khudozhitkov, Alexander E., et al.
Publicado: (2019)

Sherlock—A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data
por: Wenk, Michael, et al.
Publicado: (2023)

Impacts of Steric Compression, Protonation, and Intramolecular Hydrogen Bonding on the (15)N NMR Spectroscopy of Norditerpenoid Alkaloids and Their Piperidine-Ring Analogues
por: Zeng, Ziyu, et al.
Publicado: (2020)

Elucidation of Single Hydrogen Bonds in GTPases via Experimental and Theoretical Infrared Spectroscopy
por: Mann, Daniel, et al.
Publicado: (2017)

Ruderman-Kittel interaction in one dimension for arbitrary coupling constant
por: Baltensperger, W, et al.
Publicado: (1996)

Fully Symmetric Cyclodextrin Polycarboxylates: How to Determine Reliable Protonation Constants from NMR Titration Data
por: Kalydi, Eszter, et al.
Publicado: (2022)

Impact of Multiple Hydrogen Bonds with Fluoride on Catalysis: Insight from NMR Spectroscopy
por: Ibba, Francesco, et al.
Publicado: (2020)

Quantitative analysis of trigonelline in some Annona species by proton NMR spectroscopy
por: Machado, Alan Rodrigues Teixeira, et al.
Publicado: (2013)

Metabomatching: Using genetic association to identify metabolites in proton NMR spectroscopy
por: Rueedi, Rico, et al.
Publicado: (2017)

More than Proton Detection—New Avenues for NMR Spectroscopy of RNA
por: Schnieders, Robbin, et al.
Publicado: (2019)

Spying on the boron–boron triple bond using spin–spin coupling measured from (11)B solid-state NMR spectroscopy
por: Perras, Frédéric A., et al.
Publicado: (2015)

A General Method for Extracting Individual Coupling Constants from Crowded (1)H NMR Spectra
por: Sinnaeve, Davy, et al.
Publicado: (2015)

Vibrational Corrections to NMR Spin–Spin Coupling Constants from Relativistic Four-Component DFT Calculations
por: Jakubowska, Katarzyna, et al.
Publicado: (2022)

Database Independent Automated Structure Elucidation of Organic Molecules Based on IR, (1)H NMR, (13)C NMR, and MS Data
por: Pesek, Matevž, et al.
Publicado: (2020)

Infrared regularization of superstring theory and the one-loop calculation of coupling constants
por: Kiritsis, Elias, et al.
Publicado: (1995)

One loop calculation of coupling constants in IR-regulated string theory
por: Kiritsis, Elias, et al.
Publicado: (1995)

One loop corrections to coupling constants in string effective field theory
por: Petropoulos, P.M.
Publicado: (1996)

Methods for structure elucidation by high-resolution NMR : applications to organic molecules of moderate molecular weight /
Publicado: (1997)

Creatine Transporter Defect Diagnosed by Proton NMR Spectroscopy in Males With Intellectual Disability
por: Mencarelli, Maria Antonietta, et al.
Publicado: (2011)

Excited States of Nucleic Acids Probed by Proton Relaxation Dispersion NMR Spectroscopy
por: Juen, Michael Andreas, et al.
Publicado: (2016)

Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy
por: Sethio, Daniel, et al.
Publicado: (2018)

Temperature-Dependent Solid-State NMR Proton Chemical-Shift Values and Hydrogen Bonding
por: Malär, Alexander A., et al.
Publicado: (2021)

Gas-Phase Adsorption of N(2) on Protonated Molecules and Its Application to the Structural Elucidation of Small Molecules
por: Murashima, Hiromori, et al.
Publicado: (2021)

Dramatically Increased Binding Constant of Water-Soluble Cyclodextrin Hyperbranched Polymers: Explored with Diffusion Ordered NMR Spectroscopy (DOSY)
por: Doan, Anh Thi Ngoc, et al.
Publicado: (2022)

Structure elucidation by NMR in organic chemistry : a practical guide /
por: Breitmaier, E.
Publicado: (2002)

Structure elucidation by NMR in organic chemistry : a practical guide /
por: Breitmaier, E.
Publicado: (1993)

Simultaneous Broadband Suppression of Homonuclear and Heteronuclear Couplings in (1)H NMR Spectroscopy
por: Mycroft, Coral, et al.
Publicado: (2022)

Molecular Dynamics of Neutral Polymer Bonding Agent (NPBA) as Revealed by Solid-State NMR Spectroscopy
por: Hu, Wei, et al.
Publicado: (2014)

Intramolecular Hydrogen Bonding in N(6)-Substituted 2-Chloroadenosines: Evidence from NMR Spectroscopy
por: Berzina, Maria Ya., et al.
Publicado: (2023)

NMR spectroscopy techniques /
Publicado: (1996)

Proton-Detected Solid-State NMR Spectroscopy of Bone with Ultrafast Magic Angle Spinning
por: Mroue, Kamal H., et al.
Publicado: (2015)

Cannot write session to /tmp/vufind_sessions/sess_eiakaiffii5qa3llfpbd6pd2ij