Computationally-Assisted Discovery and Assignment of a New Class of 6/6/5/5 Fused-Ring Diterpene Acting as Pregnane X Receptor Ligands from Isodon serra.
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DOI: 10.1021/acs.jnatprod.4c00759
Abstract: We report here the orchestration of molecular ion networking (MoIN) and a set of computationally assisted structural elucidation approaches in the discovery and assignment of a new class of rearranged 4,5-seco-abietane diterpenoids including serra A… read more here.
Keywords: fused ring; computationally assisted; assignment new; serra ... See more keywords
Computationally Assisted Analysis of NMR Chemical Shifts as a Tool in Conformational Analysis
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DOI: 10.1021/acs.orglett.4c01642
Abstract: A key to understanding the properties of functional molecules is to determine their conformation in solution. A conformational analysis procedure that relies on quantum mechanical calculations and the widely used DP4+ probability was evaluated to… read more here.
Keywords: computationally assisted; analysis; nmr chemical; chemical shifts ... See more keywords