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Plakilactones G and H from a marine sponge. Stereochemical determination of highly flexible systems by quantitative NMR-derived interproton distances combined with quantum mechanical calculations of 13C chemical shifts
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Structure Validation of Natural Products by Quantum-Mechanical GIAO Calculations of 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.
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Determination of the Relative Stereochemistry of Flexible Organic Compounds by Ab Initio Methods: Conformational Analysis and Boltzmann-Averaged GIAO 13C NMR Chemical Shifts GIAO=gauge including atomic orbitals.
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Comparison of different theory models and basis sets in the calculation of13C NMR chemical shifts of natural products
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Quantum Chemical Calculation of Chemical Shifts in the Stereochemical Determination of Organic Compounds: A Practical Approach
inferredcites →https://doi.org/10.1016/j.tet.2012.09.106openalex-snapshot
Gracilioethers E–J, new oxygenated polyketides from the marine sponge Plakinastrella mamillaris
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Determination of Relative Configuration in Organic Compounds by NMR Spectroscopy and Computational Methods
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Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants
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Hybrid Density Functional Methods Empirically Optimized for the Computation of 13 C and 1 H Chemical Shifts in Chloroform Solution
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Assigning Stereochemistry to Single Diastereoisomers by GIAO NMR Calculation: The DP4 Probability
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Total Synthesis and Structure Confirmation of Elatenyne: Success of Computational Methods for NMR Prediction with Highly Flexible Diastereomers
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Plakilactones from the Marine SpongePlakinastrella mamillaris. Discovery of a New Class of Marine Ligands of Peroxisome Proliferator-Activated Receptor γ
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Determining the Absolute Stereochemistry of Secondary/Secondary Diols by 1H NMR: Basis and Applications
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Quantitative NMR-Derived Interproton Distances Combined with Quantum Mechanical Calculations of 13C Chemical Shifts in the Stereochemical Determination of Conicasterol F, a Nuclear Receptor Ligand from Theonella swinhoei
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Calculating Accurate Proton Chemical Shifts of Organic Molecules with Density Functional Methods and Modest Basis Sets
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A Multi-standard Approach for GIAO 13 C NMR Calculations
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Predicting NMR Spectra by Computational Methods: Structure Revision of Hexacyclinol
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Experimental and Theoretical Investigation of 1JCC and nJCC Coupling Constants in Strychnine
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Interproton distance determinations by NOE – surprising accuracy and precision in a rigid organic molecule
inferredcites →https://doi.org/10.1039/c2cc32144kopenalex-snapshot
Accurate NOE-distance determination enables the stereochemical assignment of a flexible molecule – arugosin C
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A computer simulation method for the calculation of equilibrium constants for the formation of physical clusters of molecules: Application to small water clusters
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A comparison of models for calculating nuclear magnetic resonance shielding tensors
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Oxygenated Polyketides from Plakinastrella mamillaris as a New Chemotype of PXR Agonists
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Accuracy in determining interproton distances using Nuclear Overhauser Effect data from a flexible molecule
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