CAJ | 학술논문

基于本实验室提出一种新型以势能形式表达的分子距边矢量, 深入地系统研究了核磁共振碳-13谱化学位移和(CSS)规律以及分子拓扑指数矢量在定量结构波谱关系(QSSR)中的应用. 借助多种计量化学方法包括多元线性回归、逐步多元回归、主成分回归、主筛选回归等进行分子拟模和定量相关研究,发现烷烃13C NMR 化学位移和(CSS)与其分子距边矢量及路径长度指数有良好线性相关性, 回归方程及其统计参数为: CSS=bν+cp3=∑mj=0bjνj+b11p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9+b10ν10+b11 p3=-13.576+22.179ν1+28.407ν2+25.950ν3+26.690ν4+14.498ν5+5.726ν6-5.379ν7-3.214ν8-15.021ν9 -25.710ν10+12.278 p3 n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.118, F=773.116, U=144228.844, Q=864.938; CV: R2CV=0.980, EV=98.83%, RMS=7.1261, SDCV=7.634, FCV=221.720, UCV=142121.891, QCV=2971.896. 结果良好.
기우본실험실제출일충신형이세능형식표체적분자거변시량, 심입지계통연구료핵자공진탄-13보화학위이화(CSS)규률이급분자탁복지수시량재정량결구파보관계(QSSR)중적응용. 차조다충계양화학방법포괄다원선성회귀、축보다원회귀、주성분회귀、주사선회귀등진행분자의모화정량상관연구,발현완경13C NMR 화학위이화(CSS)여기분자거변시량급로경장도지수유량호선성상관성, 회귀방정급기통계삼수위: CSS=bν+cp3=∑mj=0bjνj+b11p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9+b10ν10+b11 p3=-13.576+22.179ν1+28.407ν2+25.950ν3+26.690ν4+14.498ν5+5.726ν6-5.379ν7-3.214ν8-15.021ν9 -25.710ν10+12.278 p3 n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.118, F=773.116, U=144228.844, Q=864.938; CV: R2CV=0.980, EV=98.83%, RMS=7.1261, SDCV=7.634, FCV=221.720, UCV=142121.891, QCV=2971.896. 결과량호.
Based on a novel molecular distance-edge vector (VMDE,ν), expressed in the form of potential energy and developed in our laboratories, further systematic studies were made on the regularity of chemical shift sum (CSS) for carbon-13 nuclear magnetic resonance (13C NMR). With aid of several chemometrical techniques including multiple linear regression (MLR), stepwise multiple regression (SMR) and principal component regression (PCR), various molecular modelling equations were established to correlate chemical shift sum (CSS) of carbon-13 nuclear magnetic resonance (13C NMR) excellently to the molecular distance-edge vector (VMDE) together with the path count of three bonding segment (C-C-C) as follows, whose very good results were obtained for the modelled estimation and accurate prediction with cross validation (CV) of leave-one-out (LOO) procedure: CSS=bν+cp3=∑mj=0bjνj+b11p3=b0ν+b1ν1+b2ν2+b3ν3+b4ν4+b5ν5+b6ν6+b7ν7+b8ν8+b9ν9+b10ν10+b11 p3=-13.576+22.179ν1+28.407ν2+25.950ν3+26.690ν4+14.498ν5+5.726ν6-5.379ν7-3.214ν8-15.021ν9 -25.710ν10+12.278 p3 n=63, R=0.997, EV=99.68%, RMS=3.7348, SD=4.118, F=773.116, U=144228.844, Q=864.938; CV: R2CV=0.980, EV=98.83%, RMS=7.1261, SDCV=7.634, FCV=221.720, UCV=142121.891, QCV=2971.896. Some reliable correlation models have been developed by using the adjoin structural descriptors through combination of the MDE vector (ν vector) and molecular path counts of length three (p3).