Results 21 to 30 of about 4,050 (238)

Components for computer-assisted structure elucidation

Chemistry Central Journal, 2009
Kuhn, S, Torrance, G, Steinbeck, C
openaire   +2 more sources

Challenging Structure Elucidation of Lumnitzeralactone, an Ellagic Acid Derivative from the Mangrove Lumnitzera racemosa

Marine Drugs, 2023
The previously undescribed natural product lumnitzeralactone (1), which represents a derivative of ellagic acid, was isolated from the anti-bacterial extract of the Indonesian mangrove species Lumnitzera racemosa Willd. The structure of lumnitzeralactone
Jonas Kappen, Jeprianto Manurung, Tristan Fuchs, Sahithya Phani Babu Vemulapalli, Lea M. Schmitz, Andrej Frolov, Andria Agusta, Alexandra N. Muellner-Riehl, Christian Griesinger, Katrin Franke, Ludger A. Wessjohann   +10 more
doaj   +1 more source

Epimeric Mixture Analysis and Absolute Configuration Determination Using an Integrated Spectroscopic and Computational Approach—A Case Study of Two Epimers of 6-Hydroxyhippeastidine

Molecules, 2022
Structural elucidation has always been challenging, and misassignment remains a stringent issue in the field of natural products. The growing interest in discovering unknown, complex natural structures accompanies the increasing awareness concerning ...
Ngoc-Thao-Hien Le, Tom Vermeyen, Roy Aerts, Wouter A. Herrebout, Luc Pieters, Emmy Tuenter   +5 more
doaj   +1 more source

Impurity Profiling of Dinotefuran by High Resolution Mass Spectrometry and SIRIUS Tool

Molecules, 2022
Dinotefuran (DNT) is a neonicotinoid insecticide widely used in pest control. Identification of structurally related impurities is indispensable during material purification and pesticide registration and certified reference material development, and ...
Xianjiang Li, Wen Ma, Bingxin Yang, Mengling Tu, Qinghe Zhang, Hongmei Li   +5 more
doaj   +1 more source

Ilm-NMR-P31: an open-access 31P nuclear magnetic resonance database and data-driven prediction of 31P NMR shifts

Journal of Cheminformatics, 2023
This publication introduces a novel open-access 31P Nuclear Magnetic Resonance (NMR) shift database. With 14,250 entries encompassing 13,730 distinct molecules from 3,648 references, this database offers a comprehensive repository of organic and ...
Jasmin Hack, Moritz Jordan, Alina Schmitt, Melissa Raru, Hannes Sönke Zorn, Alex Seyfarth, Isabel Eulenberger, Robert Geitner   +7 more
doaj   +1 more source

Development of a system for computer-assisted structure elucidation of small organic compounds [PDF]

, 2023
An unambiguous interpretation and evaluation of nuclear magnetic resonance (NMR) data for the elucidation of chemical structures can become a challenge for organic or natural product chemists.
Wenk, Michael
core  

Computer Assisted Structure Elucidation (CASE): Current and future perspectives [PDF]

Magnetic Resonance in Chemistry, 2020
Abstract The first efforts for the development of methods for Computer‐Assisted Structure Elucidation (CASE) were published more than 50 years ago. CASE expert systems based on one‐dimensional (1D) and two‐dimensional (2D) Nuclear Magnetic Resonance (NMR) data have matured considerably by now.
Mikhail Elyashberg, Dimitris Argyropoulos   +1 more
openaire   +2 more sources

Building blocks for automated elucidation of metabolites: Machine learning methods for NMR prediction

BMC Bioinformatics, 2008
Background Current efforts in Metabolomics, such as the Human Metabolome Project, collect structures of biological metabolites as well as data for their characterisation, such as spectra for identification of substances and measurements of their ...
Neumann Steffen, Egert Björn, Kuhn Stefan, Steinbeck Christoph   +3 more
doaj   +1 more source

Sequential application of ligand and structure based modeling approaches to index chemicals for their hH4R antagonism. [PDF]

PLoS ONE, 2014
The human histamine H4 receptor (hH4R), a member of the G-protein coupled receptors (GPCR) family, is an increasingly attractive drug target. It plays a key role in many cell pathways and many hH4R ligands are studied for the treatment of several ...
Matteo Pappalardo, Nir Shachaf, Livia Basile, Danilo Milardi, Mouhammed Zeidan, Jamal Raiyn, Salvatore Guccione, Anwar Rayan   +7 more
doaj   +1 more source

New Improvements in Automatic Structure Elucidation Using the LSD (Logic for Structure Determination) and the SISTEMAT Expert Systems

Natural Product Communications, 2010
This article describes the integration of the LSD (Logic for Structure Determination) and SISTEMAT expert systems that were both designed for the computer-assisted structure elucidation of small organic molecules.
Bertrand Plainchont, Jean-Marc Nuzillard, Gilberto V. Rodrigues, Marcelo J. P. Ferreira, Marcus T. Scotti, Vicente P. Emerenciano   +5 more
doaj   +1 more source