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Characterization of Leptazolines A-D, Polar Oxazolines from the Cyanobacterium Leptolyngbya sp., Reveals a Glitch with the "Willoughby-Hoye" Scripts for Calculating NMR Chemical Shifts.

Jayanti Bhandari NeupaneRam P NeupaneYuheng LuoWesley Y YoshidaRui SunPhilip G Williams
Published in: Organic letters (2019)
The bioactivity-guided examination of a Leptolyngbya sp. led to the isolation of leptazolines A-D (1-4), from the culture media, along with two degradation products (5 and 6). Density functional theory nuclear magnetic resonance calculations established the relative configurations of 1 and 2 and revealed that the calculated shifts depended on the operating system when using the "Willoughby-Hoye" Python scripts to streamline the processing of the output files, a previously unrecognized flaw that could lead to incorrect conclusions.
Keyphrases
  • density functional theory
  • magnetic resonance
  • molecular dynamics
  • contrast enhanced
  • high resolution
  • magnetic resonance imaging
  • computed tomography
  • molecular dynamics simulations
  • solid state