| 摘要 |
The structure of a compound is expressed as an atom connection table using an electronic computer. The structure is registered in a three-dimensional manner, making it possible to effect the interconversion between the atom connection table and symbols R, S that represent absolute configuration of asymmetric carbon atoms, or alpha , beta that represent directions of substitution relative to the plane the ring. Namely, in the case of a ring compound, bonded atoms in the clockwise and counterclockwise directions, and bonded atoms in the upward and downward directions of the ring are stored in the separate predetermined registers. In the case of a chain compound, bonded atoms in the right and left directions, and bonded atoms in the upward and downward directions are stored in the separate predetermined registers. On the atom connection table, therefore, the rotational directing of bonded atoms can be defined as viewed from a given direction. It is therefore possible to prepare the atom connection table reflecting the symbols in the compound name, to store three-dimensional structures of compounds, and to process and produce the data. |
