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首页> 外文期刊>Journal of chemical crystallography >X-Ray Crystal Structure of Phyllostin, a Metabolite Produced by Phyllosticta cirsii, a Potential Mycoherbicide of Cirsium arvense
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X-Ray Crystal Structure of Phyllostin, a Metabolite Produced by Phyllosticta cirsii, a Potential Mycoherbicide of Cirsium arvense

机译：Phyllosstinta cirsii产生的代谢产物Phyllostin的X射线晶体结构

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The X-ray crystal structure of phyllostin (8-hydroxy-3-methyl-2-oxo-2,3,4a, 5,8,8a-hexahydro-benzo [1,4] dioxine-6-carboxylic acid methyl ester) is reported. Phyllostin was recently and for the first time isolated, together with phytotoxin phyllostoxin and the phyllostictines A-D, from the culture filtrates of Phyllosticta cirsii, a fungal pathogen isolated from diseased Cirsium arvense leaves and evaluated as biocontrol agent of this noxious perennial weed. Phyllostin crystallizes in the monoclinic space group P2(1) with unit cell parameters: a = 8.371(2), b = 7.026(1), c = 9.918(1) angstrom, beta = 92.013(8)degrees, Z = 2. The final refinement converged to R1 = 0.0530 for 1026 observed reflections having I > 2 sigma(I). In the molecule two trans joined six-membered rings are present. The cyclohexene ring adopts a half-chair conformation. The 2-oxo1,4- dioxan ring adopts a distorted half-chair conformation. The relative stereochemistry of the four chiral centers turns out to be 3R, 4aS, 8R, 8aS. In the crystal packing molecules form infinite chains through O-H center dot center dot center dot O intermolecular hydrogen bonds. Chains run along the crystallographic a axis forming layers of molecules stacking in the [0 1 0] direction.
机译：叶绿素的X射线晶体结构（8-羟基-3-甲基-2-氧-2-3,4,5,8,8a-六氢-苯并[1,4]二恶英-6-羧酸甲酯）被报道。最近，首次从植物疫霉（Pyrylticta cirsii）的培养滤液中分离出了植物黄素，并与植物毒素phyllostoxin和phylphyltictines A-D首次分离，该病原是从有病的Cirsium arvense叶片中分离出的真菌病原体，并被评估为该有害多年生杂草的生物防治剂。 Phyllostin在单斜晶空间群P2（1）中结晶，其晶胞参数为：a = 8.371（2），b = 7.026（1），c = 9.918（1）埃，beta = 92.013（8）度，Z = 2。对于1026次观察到的I> 2 sigma（I）的反射，最终精化收敛到R1 = 0.0530。在分子中存在两个反式连接的六元环。环己烯环采用半椅构象。 2-oxo1,4-dioxan环采用扭曲的半椅构型。四个手性中心的相对立体化学结果为3R，4aS，8R，8aS。在晶体堆积分子中，通过O-H中心点中心点中心点O形成分子间氢键的无限链。链沿晶体学轴延伸，形成沿[0 1 0]方向堆叠的分子层。

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