从单个混合时间的2D NOESY峰强度矩阵求取核间距

波谱学杂志 ›› 1993, Vol. 10 ›› Issue (4): 343-351.

从单个混合时间的2D NOESY峰强度矩阵求取核间距

缪希茄^1,2, 胡皆汉¹, 韩秀文¹

1. 中国科学院大连化学物理研究所, 大连 116023;
2. 中国科学院武汉物理研究所波谱与原子分子物理国家重点实验室, 武汉 430071

收稿日期:1992-06-25 修回日期:1993-04-05 出版日期:1993-12-05 发布日期:2018-01-20

INTERNUCLEAR DISTANCE DETERMINATION FROM A 2D NOESY PEAK INTENSITY MATRIX WITH A SINGLE MIXING TIME

Miao Xijia^1,2, Hu Jiehan¹, Han Xiuwen¹

1. Dalian Institute of Chemical Physics. The Chinese Academy of Sciences, Dalian 116023;
2. State Key Laboratory of Magnetic Resonance and Atomic and Molecular Physics, Wuhan Institute of Physics, The Chinese Academy of Sciences, Wuhan 430071

Received:1992-06-25 Revised:1993-04-05 Online:1993-12-05 Published:2018-01-20

摘要/Abstract

摘要： 提出了从单个混合时间的2D NOESY峰强度或混合系数矩阵直接求取核间距的新方法。该方法分成二步进行。第一步采用规范化2D NOESY峰强度或对称化混合系数矩阵来计算对称化核交叉弛豫速率矩阵。其优点是计算过程简单且普适。第二步直接用对称化核交叉弛豫速率来求取核间距。该过程考虑到分子内部运动的贡献。本文方法是自治的,只要能测出单个混合时间的2D NOESY峰强度或混合系数矩阵即可直接求出自旋系统的核间距了。

关键词: 2D NOESY峰强度, 2D NOESY混合系数矩阵, 核交叉弛豫速率, 核间距

Abstract: A new method is proposed to determine internuclear distances from a 2D NOESY peak intensity or mixing coefficient matrix with a single mixing time. This method is carried out at two stages. At the first stage the symmetrized matrix of nuclear cross relaxation rate is obtained from the regularized 2D NOESY peak intensity or symmetrized mixing coefficient matrix. The calculation in the procedure is quite simple and general. At the second stage the internuclear distances can be extracted directly from the symmetrized nuclear cross relaxation rates and in the course of internuclear distance calculation the internal motion of molecules has been considered. This new method is self-consistent and internuclear distances in spin systems can be determined solely from a 2D NOESY peak intensity or mixing coefficient matrix with a single mixing time.

Key words: 2D NEOSY peak intensity, 2D NOESY mixing coefficient, Nuclear cross relaxation rate, Internuclear distance

缪希茄, 胡皆汉, 韩秀文. 从单个混合时间的2D NOESY峰强度矩阵求取核间距[J]. 波谱学杂志, 1993, 10(4): 343-351.

Miao Xijia, Hu Jiehan, Han Xiuwen. INTERNUCLEAR DISTANCE DETERMINATION FROM A 2D NOESY PEAK INTENSITY MATRIX WITH A SINGLE MIXING TIME[J]. Chinese Journal of Magnetic Resonance, 1993, 10(4): 343-351.

[1]	缪希茄, 胡皆汉, 韩秀文. 大分子中磁偶极弛豫的分离[J]. 波谱学杂志, 1994, 11(2): 181-186.
[2]	缪希茄, 韩秀文, 胡皆汉. 测定核间距的不对称2D NOESY方法2.Cis-Pt(NH₃)₂(Guo)₂Cl₂的不对称2D NOESY实验研究[J]. 波谱学杂志, 1994, 11(1): 27-33.
[3]	缪希茄, 韩秀文, 胡皆汉. 测定核间距的不对称2D NOESY方法——1.从不对称2D NOESY峰强度求取完整的混合系数矩阵[J]. 波谱学杂志, 1993, 10(3): 241-250.