半个世纪以来,有机化学家一直在利用理化数据来阐明化学结构。尽管光谱技术的出现已对这一领域产生了惊人的影响,但是,除X-射线结晶学外,要使某个化学结构得出正确结论,仍需熟练的化学家作出颇具匠心的努力。在此情况下,高效能的电子计算机将有助于解决这类问题。事实上,在这一领域内已出现一个特殊的化学分支,本文目的为综述利用电子计算机确定化学结构方面的工作。所有未知化合物都不外是二类之一,较多的一类是结构已弄清的化合物,较少的一类则 For half a century, organic chemists have used physical and chemical data to elucidate the chemical structure. Although the advent of spectroscopy has had an alarming effect in this area, there is a need for skilled chemists to make a considerable amount of effort, in addition to X-ray crystallography, in order to arrive at the correct conclusion of a chemical structure. In this case, high-performance computers will help solve such problems. In fact, a special chemical branch has emerged in this area, and the purpose of this paper is to review the work on the use of electronic computers for the determination of chemical structures. All unknown compounds are no more than one of the two categories, the more one is the structure of the compounds have been identified, and the less one is