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以新型分子距边矢量ν估计和预测烷烃核磁共振碳谱(13CNMR)化学位移和(CSS)

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Keywords: &searchField=keyword">分子距边矢量ν')"href="#">,化学结构参数化,核磁共振碳谱(13CNMR),化学位移,烷烃,分子建模,定量构谱关系QSSR

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Abstract:

系统研究了核磁共振碳谱与化学位移和规律,以及分子拓扑指数在定量[结]构[波]谱关系(QSSR)中的应用.本文基于矢量路径长度矢量p=(P1,P2,P3,…,Pm)与分子中原子相互作用,提出了一种新型分子距边矢量并发现它与烷烃13CNMR化学位移和有良好线性相关性,回归方程及其统计参数为:CSS=bν+p3=Σmj=0bjνj+b10p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9ν+b10P3=-13.6011+22.2133ν1+28.4121ν2+25.9416ν3+26.6709ν4+14.4976ν5+5.7240ν6-5.3830ν7-3.2152ν8-15.0213ν9-25.7099ν10+12.2786P3(n=63,R=0.9970,EV=99.68%,RMS=3.7348,F=2418.2;交互校验CV为:R=0.9893,EV=98.83%,RMS=7.1261,F=664.046);结果良好.

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