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首页> 外文期刊>Magnetic Resonance in Chemistry: MRC >What is the form of muscimol from fly agaric mushroom ( Amanita muscariaAmanita muscaria ) in water? An insight from NMR experiment supported by molecular modeling
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What is the form of muscimol from fly agaric mushroom ( Amanita muscariaAmanita muscaria ) in water? An insight from NMR experiment supported by molecular modeling

机译：来自蛤蟆菌蘑菇的肌肉酵母的形式是什么（ amanita muscaria amanita muscaria ） 在水里？ 分子建模支持的NMR实验的洞察力

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Abstract > The biologically active alkaloid muscimol is present in fly agaric mushroom ( Amanita muscaria ), and its structure and action is related to human neurotransmitter <sub>γ</sub> ‐aminobutyric acid (GABA). The current study reports on determination of muscimol form present in water solution using multinuclear 1 H and 13 C nuclear magnetic resonance (NMR) experiments supported by density functional theory molecular modeling. The structures of three forms of free muscimol molecule both in the gas phase and in the presence of water solvent, modeled by polarized continuous model, and nuclear magnetic isotropic shieldings, the corresponding chemical shifts, and indirect spin–spin coupling constants were calculated. Several J ‐couplings observed in proton and carbon NMR spectra, not available before, are reported. The obtained experimental spectra, supported by theoretical calculations, favor the zwitterion form of muscimol in water. This structure differs from NH isomer, previously determined in dimethyl sulfoxide (DMSO) solution. In addition, positions of signals C3 and C5 are reversed in both solvents. </abstract> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“Main”XML：Lang =“en”> <标题类型=“main”>抽象</ title> > 生物活性生物碱的生物摩洛莫酚存在于飞琼脂酸蘑菇中（ amanita muscaria </ i> ），其结构和行动与人类神经递质有关 <sub>γ</ sub> - 氨基丁酸（GABA）。目前使用多核分离水溶液中存在的Muscimol形式的研究报告 1 </ sup> 手 13 </ sup> C核磁共振（NMR）用密度泛函理论分子建模支持的实验。计算了气相中三种形式的游离芥子醇分子的结构，并在水溶剂存在下，通过偏振连续模型建模，以及核磁各向同性屏蔽，相应的化学位移和间接自旋旋转耦合常数。一些 j </ i> 报告 - 在质子和碳NMR光谱中观察到的耦合，以前不可用。所获得的实验光谱，由理论计算支持，有利于水中的两性而期形式的Muscimol。该结构与NH异构体不同，先前在二甲基亚砜（DMSO）溶液中确定。另外，信号C3和C5的位置在两个溶剂中逆转。 </ p> </摘要> </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-24320/'>《Magnetic Resonance in Chemistry: MRC》</a> <b style="margin: 0 2px;">|</b><span>2020年第6期</span><b style="margin: 0 2px;">|</b><span>共10页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/13344.html" title="磁化学分析法">磁化学分析法;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=GIAO NMR&option=203" rel="nofollow">GIAO NMR;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=indirect spin‐spin coupling constants&option=203" rel="nofollow">indirect spin‐spin coupling constants;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=molecular modeling&option=203" rel="nofollow">molecular modeling;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=muscimol&option=203" rel="nofollow">muscimol;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=NMR in water&option=203" rel="nofollow">NMR in water;</a> </p> <div class="translation"> 机译：Giao NMR;间接旋转旋转耦合常数;分子建模;Muscimol;水中的NMR; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704023546376.html">What is the form of muscimol from fly agaric mushroom ( <i >Amanita muscariaAmanita muscaria ) in water? 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