PROBLEM TO BE SOLVED: To provide an analysis method for displaying a chemical structural formula using a brevity code and supporting structure recognition, in order to determine whether an input formula is correct or not.SOLUTION: An analysis method for sugar chain structure recognition relating to the present invention includes: a step for receiving data on chemical structural formula; a step for extracting partial structure of monosaccharide from the data on chemical structural formula; a step for acquiring positional information of constituent atom; a step for calculating an internal angle of monosaccharide ring, and an exterior product of mode vector based on an angle making the internal angle; a step for determining a mode of rotational structure of monosaccharide; a step for calculating the exterior product of direction vector based on an angle making an angle formed by an atom subject to direction determination, a first ring constituent atom connected to the atom subject to direction determination and a second ring constituent atom adjacent to the first ring constituent atom; a step for determining a direction of the atom subject to direction determination; a step for converting the chemical structural formula of monosaccharide into a corresponding brevity code; and a step for outputting the brevity code.

Analysis method for sugar chain structure recognition, analyzer for sugar chain structure recognition and program

The invention provides a high-resolution magnetic resonant method for measuring two-dimensional J decomposition spectrum of a coupling constant. The high-resolution magnetic resonant method comprisesthe steps of firstly, applying 90-degree hard pulse to allow a magnetic vector to rotate from a Z direction to an XY plane; secondly, applying an improved spin echo module. Such an effect is in a waythat core-correlated J coupling acting with selected 180-degree pulse is reunited with indirect dimension, so that other J couplings are maintained to be converted in the indirect dimension, and chemical displacement and all J couplings are converted at normal conversion time of direct dimension. By the method, two-dimensional J decomposition spectrum possessing a pure absorption line type can beobtained; after 45-degree rotation on the obtained two-dimensional spectrum, projection spectrum of direct dimension is in a way that pure chemical displacement spectrum of coupling division correlated to the selected core is only maintained, and thus, the J coupling constant can be conveniently measured; and division information of other couplings is maintained by projection of the indirect dimension, and multiplet-mode analysis is helped.

High-resolution magnetic resonant method for measuring two-dimensional J decomposition spectrum of coupling constant

PROBLEM TO BE SOLVED: To provide a novel NMR analysis method for detecting (assigning) a solid structural isomer of a compound having a non-aromatic cyclic structure, in which the number of ring- constituting atoms is 6 and a carbon atom of the ring-consisting atoms has an electrically more negative substituent, particularly a method for detecting a solid structural isomer of a sugar having a pyranose ring. SOLUTION: According to this method for detecting the solid structural isomer of the non-aromatic cyclic structure compound, in which the number of ring-consisting atoms is 6 and the carbon atom of the consisting atoms has the substituent electrically more negative than that, in order to obtain a J-coupling constant nJC,H (n is 2 or 3) between carbon and hydrogen nuclei separated by three or less couplings, a mixing time is set so that only information on spin coupling with the hydrogen separated from the carbon consisting the ring by three or fewer couplings appears on a two-dimensional chart, and an HETLOC two-dimensional NMR spectral chart is formed through measurements. A structure of the solid structural isomer of the compound, having the number of ring-consisting atoms of 6, is determined by conforming positive/negative codes, or positive/negative codes and absolute values of nJC,H values obtained from a deviation in an F2 axis direction of pairing correlative peaks, separated by 145-175 Hz in an F1 axis direction on the chart, matched in accordance with an nJC,H index.

Kusumoto Shoichi

Papers

Method for identifying structural isomer of non-aromatic six-membered cyclic structure compound