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采取用理论计算的NOESY峰强度代替NOESY谱中重叠的对角峰或交叉峰强度,用理论计算值和实验数据相结合的方法解决峰强度矩阵的完整化问题,用全弛豫矩阵分析法定量分析了谱中有部分峰重叠的天然有机化合物冬凌草乙素的相敏NOESY谱,计算出冬凌草乙素分子中各质子间的交叉弛豫速率,根据1/r_(ij)~6ocσ_(ij)计算出相应的质子间距离,结果表明:用全弛豫矩阵分析法计算出的质子间距与分子力学计算得到的质子间距离完全一致。该方法能够用于谱中有部分峰重叠的天然有机化合物的NOESY谱的定量处理,可以为核磁共振方法确定分子在溶液中的三维空间结构提供可靠的结构参数
Taking the intensity of NOESY peak calculated by theoretical calculation instead of the overlapped peak intensity or cross peak intensity of NOESY spectrum, the problem of the integrity of peak intensity matrix is solved by the combination of theoretical calculation and experimental data, and the total relaxation matrix is used to quantify The phase-sensitive NOESY spectra of the natural organic compound Rubescensine B with some peaks overlapping in the spectrum were analyzed. The cross relaxation rates of each of the protons in Rubescensine B were calculated. According to the 1 / r_ (ij) ~ 6ocσ_ (ij) calculated the corresponding proton distance, the results show that: calculated by full relaxation matrix analysis of the proton spacing and molecular mechanics calculated by the proton distance are exactly the same. This method can be used to quantify the NOESY spectrum of natural organic compounds with partial peak overlap in the spectrum and can provide reliable structural parameters for the NMR method to determine the three-dimensional spatial structure of a molecule in solution