Molecular Structure Determination from NMR Spectroscopy
First Claim
1. 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, andd) optionally, inputting constraints to the algorithm and repeating step (c).
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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.
3 Citations
17 Claims
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1. 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). - View Dependent Claims (2, 3, 4, 5, 6, 7, 9, 10, 11, 12, 13, 14, 15, 16, 17)
- geometry algorithm to determine the probable structure(s) of the compound, and
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8. 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.
- X or X—
Specification