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THE STUDY ON 1 H NMR AND STEREOCHEMISTRY OF Nb -METHYL-TETRAHYDROHARMAN
Yang Xianbin, Guo Ming, Jiang Tianyi, Yao Bing, Peng Shiqi, Ekkehard Winterfeldt
Chinese Journal of Magnetic Resonance, 1993, 10(2): 149-156.
Using Pictet-Spengler condensation, ammonification, methylation, dehydration and decyanation, Nb -methyl-tetrahydroharman and the synthetic intermediates 1S,S、1S,R、2S,S、2S, R、3S,S、3S,R、4S,S、4S, R were obtained. Their 1 H NMR spectra were assigned based on COSY spectroscopy and their configurations of 1-C were determined by NOE experiments. It was shown that for all of the S, S isomers there were NOE relationships between 1-H and 3-H and for all of the S, R isomers NOE relationships between 1-CH3 and 3-H. Based on the results of NOE and the help of Dreiding stereomodels their conformations were discussed.
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13 C NMR STUDY ON 2,4-DIAMINO-5-METHYL-6-SUBSTITUTED-BENZYL PYRIDO-(2,3d) PYRIMIDINES
Feng Chunmei, Qiao Liang, Gao Congyuan, Zhang Yi, Li Renli
Chinese Journal of Magnetic Resonance, 1993, 10(2): 177-184.
2,4-diamino-5-methyl-6-substituted-benzyl pyrido-(2,3d) pyrimidines are a kind of promising anticancer drugs. 13 C NMR spectra of 24 kinds of 7-chloro and 7-oxo compounds have been studied in this paper. The chemical shifts of all carbons in the parent nuclei and subitituted benzyl have successfully been assigned. The influential factors on chemical shifts of all carbons in parent nuclei for two substituted groups have been approached in depth. To date, the data in this paper have not been published in the world.
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ESR SIMULATION OF SOLUTION FREE RADICAL
Zhan Ruiyun, Liu Yayan, Liu Guizhen, Wang Zhefu
Chinese Journal of Magnetic Resonance, 1993, 10(2): 205-210.
Based on the principle of electron spin resonance(ESR) a program for the spectral simulation of solution free radical has been developed written in advanced BASIC language. The electronic energy levels of free radical and their resonance lines are calculated using a first-order approximation theory by assuming a mixed lineshape of Lorentzian and Gaussian function. The range of nuclear spin is from 1/2 to 7/2. Up to 10 different kinds of non-equivalent nuclei are supported, but the number of equivalent nuclei, in principle, is unlimited. The program has been successfully performed on IBM-PC computer. In this paper two examples, the simulation of both the perylene cation radical and nitrobenzene anion radical, are presented.