Rapid prediction of NMR spectral properties with quantified uncertainty [PDF]
, 2018 open access articleAccurate calculation of specific spectral properties for NMR is an important step for molecular structure elucidation. Here we report the development of a novel machine learning technique for accurately predicting chemical shifts of ...
Jonas, Eric, Kuhn, Stefan
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Efficient Structure Elucidation of Natural Products in the Pharmaceutical Industry
CHIMIA, 2007 The procedure of structure elucidation of natural products at Novartis is discussed. Structure elucidation in an industrial environment has to be time efficient, which is achieved by an optimized workflow and a close integration of all ...
Serge Moss +7 more
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(4+2)-cycloaddition of nitroalkenes with ynamines; formation of a 4H-1,2-oxazine 2-oxide derivative [PDF]
, 1980 The formation of a thermally unstable (4+2)-cycloadduct, a 4H-1,2-oxazine 2-oxide derivative ( ), from the reaction of 1-nitrocyclopentene with 1-phenyl-2-(1-pyrrolidinyl)acetylene has been proven by the structure elucidation of isoxazole derivative ...
Pennings, M.L.M., Reinhoudt, D.N.
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Isolation and Structure Elucidation of Three New Dolastanes from the Brown Alga Dilophus spiralis
Marine Drugs, 2013 Three new dolastane diterpenes (1–3) and five previously reported perhydroazulenes were isolated from the organic extracts of the brown alga Dilophus spiralis.
Vassilios Roussis +2 more
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, 2016 A new acylated and triterpenoidal saponin, named GS1, was isolated from the roots of Gypsophila arrostii Guss. On the basis of acid hydrolysis, comprehensive spectroscopic analyses and comparison with spectral data of known compounds, its structure was ...
Arslan, I
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Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics. [PDF]
, 2018 Novel metabolites distinct from canonical pathways can be identified through the integration of three cheminformatics tools: BinVestigate, which queries the BinBase gas chromatography-mass spectrometry (GC-MS) metabolome database to match unknowns with ...
A El-Tayeb +45 more
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Accelerated X-ray Structure Elucidation of a 36 kDa Muramidase/Transglycosylase Using wARP [PDF]
, 1998 The X-ray structure of the 36kDa soluble lytic transglycosylase from Escherichia coli has been determined starting with the multiple isomorphous replacement method with inclusion of anomalous scattering at 2.7 Å resolution. Subsequently, before any model
Asselt, Erik J. van, +4 more
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Molecular Characterization of Fungal Pigments
Journal of Fungi, 2021 The industrial application of pigments of biological origin has been gaining strength over time, which is mainly explained by the increased interest of the consumer for products with few synthetic additives.
Miriam S. Valenzuela-Gloria +5 more
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Nodal Superconducting Order Parameter and Thermodynamic Phase Diagram of (TMTSF)2ClO4 [PDF]
, 2011 The organic materials (TMTSF)2X are unique unconventional superconductors with archetypal quasi-one-dimensional (Q1D) electronic structures. Here, based on our comprehensive field-angle-resolved calorimetry of (TMTSF)2ClO4, we succeeded in mapping the ...
A. G. Lebed +6 more
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Crystal structure of {[1′-(diphenylphosphino)ferrocenyl]methyl}dimethylammonium chloride monohydrate
Acta Crystallographica Section E: Crystallographic Communications, 2017 Individual ions and the solvating water molecule constituting the structure of the title compound, [Fe(C8H13N)(C17H14P)]Cl·H2O, assemble into dimeric units located around crystallographic inversion centers via N—H...Cl and O—H...Cl hydrogen bonds.
Martin Zábranský, Petr Štěpnička
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