LR-HSQMBC: a sensitive NMR technique to probe very long-range heteronuclear coupling pathways.
- R. Williamson, A. Buevich, G. Martin, T. Parella
- Chemistry, PhysicsJournal of Organic Chemistry
- 18 April 2014
The LR-HSQMBC NMR experiment can be extended to provide data similar to that afforded by 1,n-ADEQUATE even in sample-limited situations by optimizing responses for very small (n)JCH coupings as opposed to relying on the markedly less sensitive detection of long-range coupled ( 13)C-(13)C homonuclear pairs at natural abundance.
Unequivocal determination of complex molecular structures using anisotropic NMR measurements
- Yizhou Liu, J. Saurí, R. Williamson
- ChemistryScience
- 7 April 2017
A protocol that combines computer modeling with anisotropic NMR data acquired using gel-aligned samples holds strong promise as an effective alternative means of assigning three-dimensional (3D) molecular structures and can provide an unequivocal and unbiased confirmation of interatomic connectivity and relative configuration for organic and natural product structures.
Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments
- M. Elyashberg, K. Blinov, Antony J. Williams, S. Molodtsov, G. Martin, E. R. Martirosian
- Chemistry, Computer ScienceJournal of Chemical Information and Modeling
- 23 March 2004
The use of fragments has frequently transformed very difficult 2D NMR elucidation challenges into easily solvable tasks and a strategy to utilize molecular fragments has been developed and optimized based on specific challenging examples.
MOLECULAR MODELING, NMR SPECTROSCOPY, AND CONFORMATIONAL ANALYSIS OF 3',4'-ANHYDROVINBLASTINE
- C. Andrews, J. Wisowaty, A. O. Davis, R. Crouch, G. Martin
- Chemistry
- 1 May 1995
The assignment of the proton spectrum of 3′,4′-anhydrovinblastine is reported. Assignments are made for several protons for which only approximate assignments were available previously. Homonuclear…
Homodimericin A: A Complex Hexacyclic Fungal Metabolite
- E. Mevers, J. Saurí, J. Clardy
- Chemistry, BiologyJournal of the American Chemical Society
- 9 September 2016
A plausible nonenzymatic reaction cascade leading from two identical achiral monomers to homodimericin A’s formation by this path, a six-electron oxidation, could be a response to oxidative stress triggered by bafilomycin C1.
Computer-Assisted Structure Verification and Elucidation Tools in NMR-based Structure Elucidation
- M. Elyashberg, Antony J. Williams, G. Martin
- Chemistry
- 1 July 2008
Quantum chemical calculations of 1J(CC) coupling constants for the stereochemical determination of organic compounds.
- G. Bifulco, R. Riccio, G. Martin, A. Buevich, R. Williamson
- ChemistryOrganic Letters
- 16 January 2013
The stereochemical analysis of strychnine and its possible stereoisomers is presented as proof of concept and quantum chemical calculations of one-bond carbon-carbon coupling constants are demonstrated as potential probes for the configurational assignment of organic molecules.
Discovery and Characterization of QPT-1, the Progenitor of a New Class of Bacterial Topoisomerase Inhibitors
- Alita A. Miller, G. Bundy, M. R. Barbachyn
- BiologyAntimicrobial Agents and Chemotherapy
- 1 August 2008
Biochemical and genetic characterization showed that the QPT-1 targets the β subunit of bacterial type II topoisomerases via a mechanism of inhibition distinct from the mechanisms of fluoroquinolones and novobiocin.
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