Sherlock-A Free and Open-Source System for the Computer-Assisted Structure Elucidation of Organic Compounds from NMR Data. [PDF]
Molecules, 2023 The structure elucidation of small organic molecules (
Wenk M, Nuzillard JM, Steinbeck C.
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Blind trials of computer-assisted structure elucidation software. [PDF]
J Cheminform, 2012 Background One of the largest challenges in chemistry today remains that of efficiently mining through vast amounts of data in order to elucidate the chemical structure for an unknown compound.
Moser A +4 more
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Progress on an open source computer-assisted structure elucidation suite (SENECA) [PDF]
J Cheminform, 2010 We suggested and developed various components for Computer-Assisted Structure Elucidation (CASE) over the years [1,2]. Our current goal is to integrate these into an easy to use and efficient platform for end users, called SENECA. This is based on Bioclipse [3], an integrated software suite for chemo- and bioinformatics providing plugins for file ...
Kuhn S, Steinbeck C.
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Metabolic profiling of Chimonanthus grammatus via UHPLC-HRMS-MS with computer-assisted structure elucidation and its antimicrobial activity. [PDF]
Front Plant Sci, 2023 Chimonanthus grammatus is used as Hakka traditional herb to treat cold, flu, etc. So far, the phytochemistry and antimicrobial compounds have not been well investigated.
Hu H +8 more
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Incorporation of 4J-HMBC and NOE Data into Computer-Assisted Structure Elucidation with WebCocon. [PDF]
Molecules, 2021 Over the past decades, different software programs have been developed for the Computer-Assisted Structure Elucidation (CASE) with NMR data using with various approaches. WebCocon is one of them that has been continuously improved over the past 20 years.
Köck M, Lindel T, Junker J.
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Elucidating ‘undecipherable’ chemical structures using computer‐assisted structure elucidation approaches [PDF]
Magnetic Resonance in Chemistry, 2012 Structure elucidation using 2D NMR data and application of traditional methods of structure elucidation are known to fail for certain problems. In this work, it is shown that computer‐assisted structure elucidation methods are capable of solving such problems.
Mikhail Elyashberg +2 more
exaly +3 more sources
Computer-assisted methods for molecular structure elucidation: realizing a spectroscopist's dream [PDF]
Journal of Cheminformatics, 2009 Background This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE methods are based will be reviewed and
Elyashberg Mikhail +5 more
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Structural revisions of natural products by Computer-Assisted Structure Elucidation (CASE) systems [PDF]
Natural Product Reports, 2010 This review considers the application of CASE systems to a series of examples in which the original structures were later revised. We demonstrate how the chemical structure could be correctly elucidated if 2D NMR data were available and the expert system Structure Elucidator was employed.
Mikhail Elyashberg +2 more
exaly +3 more sources
Bioactive sorbicillinoid derivatives from an endophytic fungus Trichoderma citrinoviride. [PDF]
Front MicrobiolThree new sorbicillinoid derivatives, citrinsorbicillinol A-C (1–3), along with three known compounds, such as trichosorbicillin G (4), dibutyl phthalate (5), and 3-(4-methoxyphenyl) propanoic acid (6), were isolated from the endophyte Trichoderma ...
Xia YP, Xie Y, Rao L, Yin GP.
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Quindolinocryptotackieine: the elucidation of a novel indoloquinoline alkaloid structure through the use of computer-assisted structure elucidation and 2D NMR [PDF]
Magnetic Resonance in Chemistry, 2003 AbstractNumerous indoloquinoline alkaloid structures have been identified from extracts of the West African plant Cryptolepis sanguinolenta. Recently, through the use of 2D NMR methods and cryogenic NMR probe technology in conjunction with computer‐assisted structure elucidation (CASE) methods, the structures of some chemical degradation products of ...
Mikhail Elyashberg, Antony John Williams
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