ArticleAngewandte Chemie (International ed. in English)2020
Determination of Complex Small-Molecule Structures Using Molecular Alignment Simulation.
Article in Angewandte Chemie (International ed. in English), 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Programmable alignment media from self-assembled oligopeptide amphiphiles for the measurement of independent sets of residual dipolar couplings in organic solvents.Chemical science · 2022Article
- Frequency-Selective Manipulations of Spins allow Effective and Robust Transfer of Spin Order from Parahydrogen to Heteronuclei in Weakly-Coupled Spin Systems.Chemphyschem : a European journal of chemical physics and physical chemistry · 2022Article
- NMR-Based Configurational Assignments of Natural Products: Gibbs Sampling and Bayesian Inference Using Floating Chirality Distance Geometry Calculations.Marine drugs · 2021Article
- Extending the applicability of P3D for structure determination of small molecules.Magnetic resonance (Gottingen, Germany) · 2021Article
- Determination of Configuration and Conformation of a Reserpine Derivative with Seven Stereogenic Centers Using Molecular Dynamics with RDC-Derived Tensorial Constraints*.Chemistry (Weinheim an der Bergstrasse, Germany) · 2020Article
- Unequivocal structure confirmation of a breitfussin analog by anisotropic NMR measurements.Chemical science · 2020Article
- Synergism of anisotropic and computational NMR methods reveals the likely configuration of phormidolide A.Chemical communications (Cambridge, England) · 2020Article
- Determination of Complex Small-Molecule Structures Using Molecular Alignment Simulation.Angewandte Chemie (International ed. in English) · 2020Article
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Authors and funding
6 authors.
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Abstract
Correct structural assignment of small molecules and natural products is critical for drug discovery and organic chemistry. Anisotropy-based NMR spectroscopy is a powerful tool for the structural assignment of organic molecules, but it relies on the utilization of a medium that disrupts the isotropic motion of molecules in organic solvents. Here, we establish a quantitative correlation between the atomic structure of the alignment medium, the molecular structure of the small molecule, and molecule-specific anisotropic NMR parameters. The quantitative correlation uses an accurate three-dimensional molecular alignment model that predicts residual dipolar couplings of small molecules aligned by poly(γ-benzyl-l-glutamate). The technique facilitates reliable determination of the correct stereoisomer and enables unequivocal, rapid determination of complex molecular structures from extremely sparse NMR data.
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