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Crystal Structure of 3S-hydroxy-7 Melleine
Xiao-hong Liu,Fang Xu,Yi Zhang,Li-hong Liu,Hua-rong Huang,Zhi-gang She,Yong-cheng Lin*,Winglai Chen
Author NameAffiliationE-mail
Xiao-hong Liu Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China;School of Pharmaceutical Science, Sun Yat-Sen University, Guangzhou 510275, China  
Fang Xu Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China  
Yi Zhang Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China  
Li-hong Liu Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China  
Hua-rong Huang Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China  
Zhi-gang She Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China  
Yong-cheng Lin* Department of Applied Chemistry, Sun Yat-sen University, Guangzhou 510275, China;School of Pharmaceutical Science, Sun Yat-Sen University, Guangzhou 510275, China ceslyc@zsu.edu.cn; Fax: 86-20-84039623 
Winglai Chen Open Laboratory of Chirotechnology of the Institute of MolecularTechnology for Drug Discovery and Synthesis, The HongKong Polytechnic University, Hong Kong, China; Department of Applied Biology and Chemical Technology, The Hong Kong Polytechnic University  
Abstract:
A new compound, 3S-hydroxy-7 melleine was isolated from the endophytic fungus Xylariasp No.2508 from the mangrove tree on the South China Sea coast. It was the first time that this kind of compound was isolated from marine fungus. The structure was elucidated by NMR data, infrared spectrum (IR) and mass spectrometry (MS). In addition, its structure was determined by the single-crystal X-ray diffraction analysis. It crystallized in monoclinic, space group P21 with a=10.8884(19) (A), b=7.2284(13) (A), c=13.398(2) (A), β=104.217(3)°,C10H10O4·H2O, Mr=212.20, V=1022.2(3) (A)3, Z=4, Dc=1.379 mg/m3, F(000)=448, μ=0.112 mm-1, the final R=0.0498, wR=0.101 for 2407 observed reflections (I>2σ(I)). The molecular backbone of the compound includes a benzopyran ring. By comparing with the melting point and the optical rotation of the known 3R-hydroxy-7 melleine in literature, the absolute configuration of the compound was determined as 3S. It didn't exhibit antibacterial activity against Gram-positive bacterium Staphylococcus aureus at 200μg/disk in the preliminary test.
Key words:  3S-hydroxy-7 melleine, Isolation, Crystal structure
FundProject:
3S-7-羟基蜂蜜曲霉素分子的晶体结构
刘晓红    ,许芳  ,张奕  ,刘丽红  ,黄华容  ,佘志刚 ,林永成*  ,陈荣礼
摘要:
从红树林内生真菌Xylariasp.2508中分离到一个新的蜂蜜曲霉素型化合物3S-7-羟基蜂蜜曲霉素,这是首次从海洋真菌中获得该类结构的化合物并测定其晶体结构.通过核磁共振谱、红外光谱、质谱进行结构鉴定.其单晶经X射线衍射测试表明,该化合物晶体属单斜晶系,空间群为P21,化学式为C10H12O5,Mr=212.20.晶胞参数为:a=10.8884(19)(A),b=7.2284(13)(A),c=13.398(2)(A),β=104.217(3)°,V=1022.2(3)(A)3,Z=4,Dc=1.379 mg/m3,F(000)=448,μ=0.112 mm-1.结构由直接法解出,用全矩阵最小二乘法修正,最终偏离因子R=0.0498,wR=0.101.该分子由一个苯并吡喃环组成.通过与文献中已知3R-7-羟基蜂蜜曲霉素的熔点及旋光度对照,确定其绝对构型为3S.其初步抑菌实验结果表明,3S-7-羟基蜂蜜曲霉素菌在每纸片200 μg的剂量下对金黄色葡萄球菌(Staphylococcus aureus)没有表现出抑菌活性.
关键词:  3S-7-羟基蜂蜜曲霉素  分离  晶体结构
DOI:10.1360/cjcp2006.19(5).423.5
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