重水中固氮酶催化还原乙炔产物的^1H NMR研究

1H NMR Study on the Products of the Catalytic Reduction of Ethyne by Nitrogenase in D_2O

用＾１Ｈ ＮＭＲ研究了固氮酶在重水中催化还原乙炔的反应产物氘代乙烯，利用群对称性对＾１Ｈ ＮＭＲ谱图进行了归属，计算了几种可能的Ｃ２Ｈ２Ｄ２结构以及Ｃ２Ｈ３Ｄ结构的ＮＭＲ谱线频率和强度，得出了理论谱。通过理论谱与实验谱的比较，表明固氮酶在重水中催化还原乙炔的产物主要以顺式结构Ｃ２Ｈ２Ｄ２为主，并含有较多的单氘代乙烯。

The products of the catalytic reduction ethyne by nitrogenase in D2O were studied by 1H NMR. In order to assign the H NMR spectrum, the theoretical spectra of C2H2D2 were calculated using group symmetry. The final eigenfunctions, eigenvalues, allowed transitions and intensities of C2H2D2 and C2H3D were obtained. It can be concluded that the products comprised mainly of cis-C2H2D2 There was also some C2H3D.1 H chemical shift in C2H3D moved by ca. 4.0Hz to the upfield compared with that in C2H4. The upfield shift in C2H2D2 was about twice as large as that in C2H3D. The theoretical results are in good agreement with experimental ones.