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１９世纪下半叶，在钢铁、冶金业的废料中发现了具有治疗作用的有机合成药物，在天然植物中提纯出有强生理作用的成分，药物化学从药物中分化独立出来。２０世纪２０年代左右，药物化学建立起学科的基本理论和研究方法，“六○六”的使用开辟了药物治疗的新纪元。２０世纪上半叶至今，药物化学的基本理论──构效关系逐步发展完善；药物化学结构的测定方法、测定技术和手段日益提高；药物合成技术发展很快，制取了一大批极其有效的化学药物。
In the second half of the 19th century, found in the iron and steel, metallurgical industry waste treatment of the role of organic synthetic drugs, purified from natural plants with strong physiological components, chemical and chemical separation from the drug independent. In the 1920s, medicinal chemistry established the basic theories and research methods of the discipline, and the use of “six hundred and six” opened up a new era of drug treatment. So far in the first half of the 20th century, the basic theory of medicinal chemistry, that is, the structure-activity relationship has been gradually developed and improved, the determination methods and the measurement techniques and methods of the chemical structures of the medicines have been increasing day by day. The pharmaceutical synthesis technologies have developed rapidly and a large number of extremely effective chemistry medicine.