| Crystal Structure of 2-（2-Carboxy-4-hydroxy-6- methoxyphenoxy）-3,5-dichloro-6-hydroxy- 4-methylbenzoic Acid 1-Methyl Ester |
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| 作者姓名： | Suchada Jongrungruangchok Thammarat Areeb Sanya Sureram Prasat Kittakoop |
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| 作者单位： | [1]Department of Pharmaceutical Chemistry,Faculty of Pharmacy, Rangsit University, Pathum Thani 12000, Thailand [2]Department of Chemistry, Faculty of Science, Chulalongkorn University, Bangkok 10330, Thailand [3]Chulabhorn Research Institute, Vibhavadi-Rangsit Highway, Bangkok 10210, Thailand [4]Chulabhorn Graduate Institute and the Center for Environmental Health, Toxicology and Management of Chemicals, Chemical Biology Program, Vibhavadi-Rangsit Highway, Bangkok 10210, Thailand |
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| 基金项目： | This work was supported by the grant of Rangsit University to S J, by the Chulalongkorn University Centenary Academic Development Project （CU56-FW10） and the National Research University Project （FW657B） to TA, and by the Thailand Research Fund （No. DBG5180014） and the Center for Environmental Health, Toxicology and Management of Chemicals to PK. We also thank Assoc. Prof. Dr. Nongluksna Sriubolmas for identification of the fungi and Somkid Sitthimonchai for aromatase inhibitory test |
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| 摘 要： | The title compound, neogeodin hydrate （C17H14C1208, CAS： 94540-50-8）, was derived from marine fungus Aspergilhts terreus CRIM301. It was unequivocally characterized by IR, NMR spectroscopies, and single-crystal X-ray crystallography and tested for various biological activities. Neogeodin hydrate crystallizes in the triclinic space group P1 with a = 8.1159（5） A, b = 8.2472（4） A, c= 14.1278（7） A, a = 81.448（2）°, β = 84.860（2）°, γ= 70.400（2）°, V = 880.13（8） A3; Z = 2. It comprises a diphenyl ether, asterric acid skeleton and dichloro substituents. The methoxyphenoxy rings of the inversely related molecules form a ribbon-like structure that is stabilized by O-H...O hydrogen bonds through the doubly disordered carboxyl groups and by C-H...O interactions, generating the same R22（8） ring motif. The chlorinated methylbenzoate rings, making mostly a right angle, link the parallel upper and lower ribbons via bifurcated O-H...O and C-H...O hydrogen bonds, yielding endless channels. The channels formed are further sustained by C-H...O and π...π interactions Neogeodin hydrate exhibits inhibition against superoxide anion radical formation in the xanthine/xanthine oxidase （XXO） assay, but has no aromatase inhibitory activity.
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| 关 键 词： | 甲基苯甲酸 氯取代基 苯氧基 甲氧基 晶体结构 羧基 超氧阴离子自由基 羟基 |
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