共轭硝基二烯的化学变得越来越流行。这些分子在Diels-Alder反应中成功应用于环加成以合成六元环。硝基二烯也可用于在[3+2]环加成中获得双化合物。此外,结构中硝基的存在提供了进一步修饰产物的可能性。共轭亚硝基二烯的最简单的对称代表是(1E,3E)-1,4-二硝基-1,3-丁二烯。尽管第一次提到该化合物可以追溯到1950年代初,该化合物尚未得到足够彻底的检查。因此,在这篇文章中,对(1E,已经描述了3E)-1,4-二硝基-1,3-丁二烯。为此,进行了包括合成过程以及光谱特性评估在内的实验研究。为了更好地理解这种化合物的性质,已经进行了基于MEDT的反应性指数的计算研究,并根据ADME和PASS方法评估了药代动力学和生物活性。在此基础上,(1E,已经提出了3E)-1,4-二硝基-1,3-丁二烯。
The chemistry of conjugated nitrodienes is becoming increasingly popular. These molecules are successfully applied in cycloaddition to synthesize six-membered rings in Diels-Alder reactions. Nitrodienes can be also applied to obtain bis-compounds in [3+2] cycloaddition. Moreover, the presence of a nitro group in the structure provides a possibility of further modification of the products. The simplest symmetrical representative of conjugated nitrodienes is (1E,3E)-1,4-dinitro-1,3-butadiene. Although the first mentions of the compound date back to the early 1950s, the compound has not yet been examined thoroughly enough. Therefore, in this article, a comprehensive
study of (1E,3E)-1,4-dinitro-1,3-butadiene has been described. For this purpose, an experimental
study including the synthesis process as well as an evaluation of the spectral characteristics has been conducted. So as to better understand the properties of this compound, a computational
study of reactivity indices based on MEDT and also an assessment of pharmacokinetics and biological activity according to ADME and PASS methodologies have been made. On this basis, some future application trends of (1E,3E)-1,4-dinitro-1,3-butadiene have been proposed.