nmr predictor tool (ChemAxon LLC)
90
Structured Review
ChemAxon LLC
nmr predictor tool
Nmr Predictor Tool, supplied by ChemAxon LLC, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/predict+software/nmr+processing+and+prediction+software/pmc04702922-70-2-17
Average 90 stars, based on 1 article reviews
Nmr Predictor Tool, supplied by ChemAxon LLC, used in various techniques. Bioz Stars score: 90/100, based on 1 PubMed citations. ZERO BIAS - scores, article reviews, protocol conditions and more
https://www.bioz.com/product/predict+software/nmr+processing+and+prediction+software/pmc04702922-70-2-17
Average 90 stars, based on 1 article reviews
nmr predictor tool - by Bioz Stars,
2026-10
90/100 stars
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other:Article Title: An anthrone-based Kv7.2/7.3 channel blocker with improved properties for the investigation of psychiatric and neurodegenerative disorders Article Snippet: We thank Dr. M. Behnam Ghasemzadeh (Marquette University) for helpful discussions; Nuclear Magnetic Resonance:Article Title: Computationally‐Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes Article Snippet: Dual amine/pi Lewis acid catalyst systems have been reported for intramolecular direct additions of aldehydes/ketones to unactivated alkynes and occasionally alkenes, but related intermolecular reactions are rare and not presently of significant synthetic utility, likely due to undesired coordination of enamine intermediates to the metal catalyst.. We reasoned that bulky metal ligands and bulky amine catalysts could minimize catalyst poisoning and could facilitate certain examples of direct intermolecular additions of aldehydes/ketones to alkenes/alkynes.. Density Functional Theory (DFT) calculations were performed that suggested that pyridine-2,6-bis(oxazoline) (PyBOX)-Pt(II) catalysts for alkene/alkyne activation could be combined with MacMillan’s imidazolidinone organocatalyst for aldehyde/ketone activation to facilitate desirable C C bond formations, and certain reactions were calculated to be more exergonic than catalyst poisoning pathways. Article Title: Synthesis of a novel bicyclic scaffold inspired by the antifungal natural product sordarin Article Snippet: .. We thank Prof. Nicolas Moitessier (McGill University) for access to the Molecular Forecaster platform for docking studies; Dr. Michael Serrano-Wu (3 Point Bio) for helpful advice; Dr. Sheng Cai (Marquette University) for assistance with LC-MS and NMR experiments; and ACD Labs and ChemAxon Inc. for providing Article Title: Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction Article Snippet: The thioether-sulfoxide-sulfone oxidation ladder is a feature significant for drug synthesis and medicinal chemistry.. The studies presented herein showed the suitability of various NMR prediction methods for following the oxidation state of sulfur.. Method accuracy and the value of additional information were evaluated. Article Title: Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa. Article Snippet: .. 1H resonances were initially assigned on the basis of their relative chemical shift, intensity and their multiplicity, as well as by comparison with the Article Title: Solid state 13 C NMR spectroscopy provides direct evidence for reaction between ethinyl estradiol and a silicone elastomer vaginal ring drug delivery system. Article Snippet: .. In order to aid interpretation of the measured NMR spectra, Article Title: Synthesis of Simplified Azasordarin Analogs as Potential Antifungal Agents. Article Snippet: .. A preliminary version of this manuscript was submitted to the preprint server ChemRxiv.46 ACKNOWLEDGMENT Page 11 of 14 ACS Paragon Plus Environment The Journal of Organic Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 12 We thank Dr. Michael Serrano-Wu (3 Point Bio) for helpful advice; Dr. Sheng Cai (Marquette University) for assistance with LC-MS and NMR experiments; Prof. K. A. Jørgensen for advice regarding organocatalytic Diels-Alder reactions; and ACD Labs and ChemAxon Inc. for providing Article Title: DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine-Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes Article Snippet: .. We also thank ChemAxon and ACD/Labs for use of their Software:Article Title: Computationally‐Guided Investigation of Dual Amine/pi Lewis Acid Catalysts for Direct Additions of Aldehydes and Ketones to Unactivated Alkenes and Alkynes Article Snippet: Dual amine/pi Lewis acid catalyst systems have been reported for intramolecular direct additions of aldehydes/ketones to unactivated alkynes and occasionally alkenes, but related intermolecular reactions are rare and not presently of significant synthetic utility, likely due to undesired coordination of enamine intermediates to the metal catalyst.. We reasoned that bulky metal ligands and bulky amine catalysts could minimize catalyst poisoning and could facilitate certain examples of direct intermolecular additions of aldehydes/ketones to alkenes/alkynes.. Density Functional Theory (DFT) calculations were performed that suggested that pyridine-2,6-bis(oxazoline) (PyBOX)-Pt(II) catalysts for alkene/alkyne activation could be combined with MacMillan’s imidazolidinone organocatalyst for aldehyde/ketone activation to facilitate desirable C C bond formations, and certain reactions were calculated to be more exergonic than catalyst poisoning pathways. Article Title: Synthesis of a novel bicyclic scaffold inspired by the antifungal natural product sordarin Article Snippet: .. We thank Prof. Nicolas Moitessier (McGill University) for access to the Molecular Forecaster platform for docking studies; Dr. Michael Serrano-Wu (3 Point Bio) for helpful advice; Dr. Sheng Cai (Marquette University) for assistance with LC-MS and NMR experiments; and ACD Labs and ChemAxon Inc. for providing Article Title: Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa. Article Snippet: .. 1H resonances were initially assigned on the basis of their relative chemical shift, intensity and their multiplicity, as well as by comparison with the Article Title: Solid state 13 C NMR spectroscopy provides direct evidence for reaction between ethinyl estradiol and a silicone elastomer vaginal ring drug delivery system. Article Snippet: .. In order to aid interpretation of the measured NMR spectra, Article Title: Synthesis of Simplified Azasordarin Analogs as Potential Antifungal Agents. Article Snippet: .. A preliminary version of this manuscript was submitted to the preprint server ChemRxiv.46 ACKNOWLEDGMENT Page 11 of 14 ACS Paragon Plus Environment The Journal of Organic Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 12 We thank Dr. Michael Serrano-Wu (3 Point Bio) for helpful advice; Dr. Sheng Cai (Marquette University) for assistance with LC-MS and NMR experiments; Prof. K. A. Jørgensen for advice regarding organocatalytic Diels-Alder reactions; and ACD Labs and ChemAxon Inc. for providing Article Title: DFT-Assisted Design and Evaluation of Bifunctional Amine/Pyridine-Oxazoline Metal Catalysts for Additions of Ketones to Unactivated Alkenes and Alkynes Article Snippet: .. We also thank ChemAxon and ACD/Labs for use of their Liquid Chromatography with Mass Spectroscopy:Article Title: Synthesis of a novel bicyclic scaffold inspired by the antifungal natural product sordarin Article Snippet: .. We thank Prof. Nicolas Moitessier (McGill University) for access to the Molecular Forecaster platform for docking studies; Dr. Michael Serrano-Wu (3 Point Bio) for helpful advice; Dr. Sheng Cai (Marquette University) for assistance with LC-MS and NMR experiments; and ACD Labs and ChemAxon Inc. for providing Article Title: Synthesis of Simplified Azasordarin Analogs as Potential Antifungal Agents. Article Snippet: .. A preliminary version of this manuscript was submitted to the preprint server ChemRxiv.46 ACKNOWLEDGMENT Page 11 of 14 ACS Paragon Plus Environment The Journal of Organic Chemistry 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 12 We thank Dr. Michael Serrano-Wu (3 Point Bio) for helpful advice; Dr. Sheng Cai (Marquette University) for assistance with LC-MS and NMR experiments; Prof. K. A. Jørgensen for advice regarding organocatalytic Diels-Alder reactions; and ACD Labs and ChemAxon Inc. for providing Selection:Article Title: Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction Article Snippet: The thioether-sulfoxide-sulfone oxidation ladder is a feature significant for drug synthesis and medicinal chemistry.. The studies presented herein showed the suitability of various NMR prediction methods for following the oxidation state of sulfur.. Method accuracy and the value of additional information were evaluated. Functional Assay:Article Title: Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction Article Snippet: The thioether-sulfoxide-sulfone oxidation ladder is a feature significant for drug synthesis and medicinal chemistry.. The studies presented herein showed the suitability of various NMR prediction methods for following the oxidation state of sulfur.. Method accuracy and the value of additional information were evaluated. Comparison:Article Title: Complexes formed by the siderophore-based monosulfactam antibiotic BAL30072 and their interaction with the outer membrane receptor PiuA of P. aeruginosa. Article Snippet: .. 1H resonances were initially assigned on the basis of their relative chemical shift, intensity and their multiplicity, as well as by comparison with the |
