Molecular Structure Determination from NMR Spectroscopy
AssigneeThe University of Bristol
InventorsCraig P. Butts, Jeremy Harvey
Life of this patent
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Abstract
Methods for the determination of the molecular structures of compounds are disclosed, the methods comprising obtaining NMR spectroscopic measurements of compounds, determining internuclear distances from the NMR measurements, and inputting the distances to an algorithm to determine probable structures. Optionally, constraints may be added and the algorithm repeated. Usually, the methods do not require comparisons to databases of spectra during the generation of possible structures.
Claims17
A method for the determination of the molecular structure of a compound, the method comprising,
- a) obtaining nuclear magnetic resonance spectroscopic measurements of the compound,
- b) determining internuclear distances from the nuclear magnetic resonance spectroscopic measurements,
- c) inputting internuclear distances to a distance—geometry algorithm to determine the probable structure(s) of the compound, and
- d) optionally, inputting constraints to the algorithm and repeating step (c).
A method as claimed in claim 8, further comprising a step of estimating internuclear distances by assuming average, standard bond distances based on connectivity from 1-bond X—X or X—Y correlation experiments and inputting the estimated distances to the distance-geometry algorithm.
A method as claimed in any one of the preceding claims, further comprising a step of estimating typical bond or through-space distances based on connectivity from 2-bond correlation experiments and inputting the estimated distances to the distance-geometry algorithm.
A method as claimed in any one of the preceding claims, further comprising a step of determining estimated ranges of values of distances based on multiple bond correlation experiments and inputting the estimated maximum values to the distance-geometry algorithm.
A method as claimed in any one of the preceding claims, wherein determining the internuclear distances is from the NOE and/or ROE measurements, preferably the 1H NOE and/or 1H ROE measurements.
A method as claimed in any one of the preceding claims, further comprising the step, before obtaining the NMR spectroscopic measurements, of providing a compound and dissolving the compound in an NMR acceptable solvent to obtain a solution.
A method as claimed in any one of the preceding claims, wherein the compound contains C and H atoms.
A method as claimed in any one of the preceding claims, wherein the compound has MR<2000 Daltons.
A method as claimed in any one of the preceding claims wherein the distance-geometry algorithm is computer implemented.
A method as claimed in any one of the preceding claims, wherein the method does not comprise a step of comparing the NMR spectroscopic measurements to a computer database of known NMR spectroscopic measurements, nor known molecular structures, during the generation of possible structural candidates.
Dependencies are inferred from the claim text.