优势构象

内氢键对分子优势构象的决定作用

Decide for Intramolecular Hydrogen Bond to the Preferential Conformation

核磁共振谱法测定国产紫胶桐酸的优势构象从天然紫胶中提取紫胶桐酸的工艺条件

DETERMINATION OF ALEUTRIC ACID PREFERENTIAL CONFORMATION BY NUCLEAR MAGNETIC RESONANCE TECHNIQUES Extraction and Characterization of Aleuritic Acid

根据实验数据提出一种分子优势构象与~（13）CNMR化学位移不等性的相关模型。

A correlation model was proposed on the basis of the preferred conformation with the observed 13C NMR chemical shift nonequivalences of these amides .

通过分子模拟技术得到青花椒碱（Schinifoline）不同3D构象，确定了所分离得到的Schinifoline的优势构象，并从空间角度讨论了NMR中NOESY效应；

The 3D Conformations of Schinifoline which was isolated from Zanthoxylum schinifolium Sied et Zucc were obtained via Molecular Modeling , and the optimum conformation was identified as b conformation . The NOESY effects were discussed on the basis of space factors .

正电荷主要集中于C6、C7和C9上，负电荷主要集中于05、O14和016。结论具有抗爱滋病药效作用的Calanolide四环香豆素衍生物呈现相似的优势构象。

Positive charge mainly concentrate on C6 , C7 and C9 , negative charge mainly concentrate on 05 , 014 and 016 . Conclusion The four cyclic coumarin 's derivatives for Calanolide with anti-AIDS pharmacological action were displayed similar preponderance conformation .

计算所得的6个低能-302±5kJ/mol）优势构象的均方根偏差（rmsd值）均小于0.06nm，平均均方根偏差为0.043nm，从优化结构反算所得的NOE谱与实验数据相吻合。

Six superimposed structures with low energy of - 302 ± 5 kJ / mol were obtained . The root mean square deviations ( rmsd ) between different structures were all less than 0 . 06 nm and the average rmsd was 0 . 043 nm .

环己烷衍生物教学中的难点&优势构象问题

Difficulty in Teaching Cyclohexane Derivatives : the Problem of Dominant Conformation

开链羰基化合物优势构象的研究

A Study of Oper Ring Carbonyl Compounds ' Dominative Conformation

近年来，本研究组以环十二酮为母体，获得了一系列环十二酮衍生物，利用X-射线晶体衍射、核磁共振谱分析对常温优势构象进行了实验研究。

Derivatives of cyclododecane have been synthesized in our laboratory and studied by X-ray crystal diffraction and NMR analysis .

结合配体分子能量优势构象图，较为合理地解释了配体分子结构对配位性能和配合物仿酶功能影响的内在原因。

With the dominant energy conformation diagrams for the ligands , we can get the reasonable explanation for the effects of ligand structures on the complexation ability and biomimetic catalytic performance .

新化合物以已知中间体为原料，经两步还原，手性拆分和O-去甲基反应制备，并确定了四个差向异构体的绝对构型，优势构象和对映体过量值。

The synthesis was started from a known intermediate , followed by two-step reduction , optical resolution and O-demethylation . The absolute configuration , dominant conformation and e.e. value were also determined .

计算结果表明，在3种不同的溶剂中，单嘧磺隆的优势构象不同；其构象转换过程，特别是转换成活性构象的过程主要发生在水溶液中；

The simulation results indicate that dominative conformations were different in different solvents , and the conformational conversion , especially converting to an active conformation , was mainly occurs in the aqueous solution in the plant .

应用量子化学HF/3-21G从头算法得到了20种有机分子的优势构象，利用HF/3-21G和分子图形学技术获得其电子结构参数和几何结构参数，并将这些参数与有机物对蝴蝶幼虫的麻醉活性相关联。

20 organic molecules were optimized using ab initio molecular orbital HF / 3-21G method , then they were calculated by using HF / 3-21G and the technique of molecule graphics to obtain the parameters of geometric structure and electronic structure .