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Enhancing Efficiency of Natural Product Structure Revision: Leveraging CASE and DFT over Total Synthesis.

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Enhancing computer-assisted structure elucidation with DFT analysis of J-couplings.

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Interaction With Surface Spins as a Contribution to Nuclear Magnetic Relaxation of Liquids Adsorbed in Mesoporous Materials.

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Computer Assisted Structure Elucidation (CASE): Current and future perspectives.

Mikhail Elyashberg1, Dimitris Argyropoulos2

  • 1Advanced Chemistry Development Inc., Moscow, Russia.

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|November 16, 2020
PubMed
Summary
This summary is machine-generated.

Computer-Assisted Structure Elucidation (CASE) using Nuclear Magnetic Resonance (NMR) data has advanced significantly. Future CASE systems will integrate new NMR techniques, computational chemistry, and analytical methods for routine use.

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Area of Science:

  • Chemistry
  • Computational Chemistry
  • Spectroscopy

Background:

  • Computer-Assisted Structure Elucidation (CASE) methods, primarily using Nuclear Magnetic Resonance (NMR) data, have been developed over 50 years.
  • CASE expert systems have matured, successfully elucidating and revising numerous complex natural product structures.

Purpose of the Study:

  • To discuss the future evolution of Computer-Assisted Structure Elucidation (CASE).
  • To highlight the synergistic interactions between CASE, advanced NMR techniques, and computational chemistry.

Main Methods:

  • Review of current CASE systems and their reliance on 1D and 2D NMR data.
  • Discussion of emerging NMR experiments (e.g., long-range correlation, pure-shift, RDCs, RCSAs).
  • Integration of computational chemistry (DFT) and machine learning algorithms with CASE.

Main Results:

  • CASE systems are expected to evolve through synergistic interactions with new NMR experiments and computational chemistry.
  • Advancements in NMR, DFT, and machine learning will influence CASE development.
  • New analytical techniques like AFM, crystalline sponge X-ray analysis, and micro-ED will complement CASE.

Conclusions:

  • CASE is predicted to become a widely utilized routine tool in academic and industrial laboratories.
  • The "golden age" of CASE is anticipated to be in the future, driven by ongoing technological advancements.