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Crystal Structure of (6aR,11aR)-4,9-dimethoxy-3-hydroxypterocarpan
Deng Yanru1, Jiang Yanfeng2, Xi Chanjuan2, Wu Shuixian1, Wang Hanqing*1
1.State Key Laboratory of OSSO,Lanzhou Institute of Chemical Physics,Chinese Academy of Sciences,Lanzhou 730000;2.Department of Chemistry,Tsinghua University,Beijing 100084
Abstract:
(6aR,11aR)-4,9-dimethoxy-3-hydroxypterocarpan was isolated from the natural plant of Caragana spinifera Kom (Leguminosae). The structure was elucidated by infrared spectra(IR), mass spectrometry(MS), 1H-Nuclear magnetic resonance(1H-NMR),13C-Nuclear Magnetic Resonance(13C-NMR), 1H-1H correlation spectroscopy(1H-1H COSY), heteronuclear multiple quantum coherence(HMQC) and heteronuclear multiple bond coherence(HMBC). In addition, its crystal structure was determined by the single-crystal X-ray diffraction analysis. It crystalized in monoclinic, space group P21 with a=6.4778(13), b=12.631(3), c=8.8368(18)(A), β= 95.8(3)o, C17H16O5, Mr=300.30, V=719.3(3)(A)3, Z=2, Dc=1.386 Mg/m3, F(000)=316, μ=0.102 mm-1, the final R=0.0332 and wR=0.0862 for 1533 observed reflections (I>2σ(I)). The molecular backone of the compound includes a benzofuro and a benzopyran. The X-ray analysis shows that the absolute configuration of the compound is cis-pterocarpan.
Key words:  (6aR, 11aR)-4,9-dimethoxy-3-hydroxypterocarpan, Isolation, Crystal structure
FundProject:
(6aR,11aR)-3-羟基-4,9-二甲氧基紫檀烷分子的晶体结构
邓雁如1, 江艳烽2, 席婵娟2, 武水仙1, 汪汉卿*1
1.中国科学院兰州化学物理研究所,OSSO国家重点实验室,兰州,730000;2.清华大学化学系,北京,100084
摘要:
从多刺锦鸡儿 (豆科)中分离得到一个紫檀烷型化合物-(6aR,11aR)-3-羟基-4,9-二甲氧基紫檀烷,通过红外光谱、质谱、核磁共振氢谱、核磁共振碳谱、氢核-氢核相关谱、异核多量子相干谱和异核多键相干谱进行结构鉴定.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C17H16O5, Mr=300.30.晶胞参数为: a=6.4778(13), b= 12.631(3), c=8.8368(18)(A), β=95.80(3)o, V= 719.3(3)(A)3, Z=2,
关键词:  (6aR,11aR)-3-羟基-4,9-二甲氧基紫檀烷  分离  晶体结构
DOI:10.1088/1674-0068/17/4/454-458
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