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首页> 外文期刊>Acta Crystallographica, Section B. Structural Science >Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone.
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Invariom structure refinement, electrostatic potential and toxicity of 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone.

机译：4-O-甲基铝黄酮，O，O-二甲基铝黄酮和5-O-甲基-4-O-（3-甲基丁-2-烯-1-基）铝黄酮的结构不变，静电势和毒性。

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摘要

The accurate X-ray single-crystal structures of the isoflavone compounds 4-O-methylalpinumisoflavone, O,O-dimethylalpinumisoflavone and 5-O-methyl-4-O-(3-methylbut-2-en-1-yl)alpinumisoflavone {alpinumisoflavone 5-hydroxy-7-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyra n-6-one} from data sets measured at cryogenic temperature have been obtained from invariom modelling using theoretically predicted Hansen and Coppens multipole-model form factors, which describe the aspherical electron density distribution. Molecular dipole moments and electrostatic potentials obtained from invariom modelling are discussed and compared with results from ab initio theoretical calculations. All three studied compounds are solvent extracts of root bark or seed powder of Millettia thonningii (leguminosae), a plant molluscicide and cercaricide used in Franco West Africa as medication against various diseases. The compounds' toxicities to brine shrimp have been determined and their different potencies tentatively related to conformation differences, intramolecular contacts, dipole moments and electrostatic potential features.
机译：异黄酮化合物4-O-甲基铝臭黄酮，O，O-二甲基铝臭黄酮和5-O-甲基-4-O-（3-甲基丁-2-烯-1-基）铝臭黄酮的精确X射线单晶结构{品红酮5-羟基-7-（4-羟基苯基）-2,2-二甲基-2H，6H-苯并[1,2-b：5,4-b']双吡喃n-6-one}来自于使用理论上预测的Hansen和Coppens多极模型形状因数从不变模型中获得低温，该温度描述了非球面电子密度分布。讨论了从不变模型获得的分子偶极矩和静电势，并将其与从头算理论计算的结果进行了比较。所研究的所有三种化合物都是千叶菊（Leguminosae）的根皮或种子粉末的溶剂提取物，千叶菊是一种植物杀软体动物和杀螨剂，在西非佛朗哥用作抗多种疾病的药物。已经确定了该化合物对盐水虾的毒性，并且它们的不同效力暂时与构象差异，分子内接触，偶极矩和静电势特征有关。

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