GYKI-52466 | Chemical Substance Information

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class="molecular_structure"> <popup-molecular-structure-component molecular-structure-url='https://jglobal.jst.go.jp/images/chemical/detail_large/003/470/J347.048B.png'></popup-molecular-structure-component> <img src="https://jglobal.jst.go.jp/images/chemical/detail/003/470/J347.048B.png" width="300" height="200" class="js_molecular_structure_open"> <button class="btn_m w100 clear" style="margin-bottom: 10px;" @click="downloadSDF('J347.048B', '00347048B%0A++Mrv2310+11152412212D++++++++++%0A%0A+22+25++0++0++0++0++++++++++++999+V2000%0A+++-0.2506+++-0.9758++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++0.2638+++-0.3308++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A+++-0.0942++++0.4125++++0.0000+N+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++0.2638++++1.1558++++0.0000+N+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.0681++++1.3394++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.2517++++2.1437++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++0.6469++++2.7048++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++0.8305++++3.5092++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.6189++++3.7523++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.8024++++4.5566++++0.0000+N+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++2.2236++++3.1912++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++2.0400++++2.3869++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.7131++++0.8250++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++2.4276++++1.2375++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++3.1421++++0.8250++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++3.9267++++1.0799++++0.0000+O+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++4.4116++++0.4125++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++3.9267+++-0.2549++++0.0000+O+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++3.1421++++0.0000++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++2.4276+++-0.4125++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.7131++++0.0000++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++++1.0681+++-0.5144++++0.0000+C+++0++0++0++0++0++0++0++0++0++0++0++0%0A++1++2++1++0%0A++2++3++2++0%0A++3++4++1++0%0A++4++5++2++0%0A++5++6++1++0%0A++6++7++2++0%0A++7++8++1++0%0A++8++9++2++0%0A++9+10++1++0%0A++9+11++1++0%0A+11+12++2++0%0A++6+12++1++0%0A++5+13++1++0%0A+13+14++2++0%0A+14+15++1++0%0A+15+16++1++0%0A+16+17++1++0%0A+17+18++1++0%0A+18+19++1++0%0A+15+19++2++0%0A+19+20++1++0%0A+20+21++2++0%0A+13+21++1++0%0A+21+22++1++0%0A++2+22++1++0%0AM++END%0A%0A%24%24%24%24%0A')">Download MOL file</button> <button class="btn_m w100 js_popup_open">Create JDreamIII upload file</button> </div>  <span class="js_tooltip"> <span class="detail_item_title">Substance type：</span> <div class="tooltip_text"> <span class="bold t_110">Substance type</span><br /> Substance type classified into 3 categories.<br>Decided structure: Substances with a clear structure<br>Undicided Structure: Substances with unknown or undetermined structure<br>Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements  </div> </span> Decided structure <br />  <span class="detail_item_title">Molecular formula：</span> <span class="molecular_formula">C<sub>17</sub>H<sub>15</sub>N<sub>3</sub>O<sub>2</sub></span> <br />  <span class="detail_item_title">Molecular formula furigana：</span> C17-H15-N3-O2 <br />  <span class="detail_item_title">Molecular weight：</span> 293.326 <br />  <div class="indent_2line-1em"> <span class="detail_item_title">InChI：</span> InChI=1S/C17H15N3O2/c1-10-6-12-7-15-16(22-9-21-15)8-14(12)17(20-19-10)11-2-4-13(18)5-3-11/h2-5,7-8H,6,9,18H2,1H3 </div>  <div class="indent_2line-1em"> <span class="detail_item_title">InChI key：</span> LFBZZHVSGAHQPP-UHFFFAOYSA-N </div>  <div class="indent_2line-1em"> <span class="detail_item_title">SMILES：</span> CC1=NN=C(c2ccc(N)cc2)c2cc3OCOc3cc2C1 </div>  <span class="detail_item_title">Systematic name  (4)：</span> <div class="indent_1em"> <ul class="mdisc"> <li>1-(4-アミノフェニル)-4-メチル-7,8-(メチレンジオキシ)-5H-2,3-ベンゾジアゼピン</li> <li>4-(8-メチル-9H-1,3-ジオキソロ[4,5-h][2,3]ベンゾジアゼピン-5-イル)アニリン</li> <li>4-{13-メチル-4,6-ジオキサ-11,12-ジアザトリシクロ[7.5.0.0<sup>3,7</sup>]テトラデカ-1,3(7),8,10,12-ペンタエン-10-イル}アニリン</li> <li>4-{13-methyl-4,6-dioxa-11,12-diazatricyclo[7.5.0.0<sup>3,7</sup>]tetradeca-1,3(7),8,10,12-pentaen-10-yl}aniline</li> </ul> </div>  <span class="detail_item_title">Other name (3)：</span><br /> <div class="indent_1em"> <ul class="mdisc"> <li>GYKI-52466</li> <li>1-(4-Aminophenyl)-4-methyl-7,8-(methylenedioxy)-5H-2,3-benzodiazepine</li> <li>4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepine-5-yl)aniline</li> </ul> </div>   <span class="detail_item_title">CAS registry number：</span> 102771-26-6 <br />    <div class="indent_2line-1em"> <span class="detail_item_title">KEGG COMPOUND：</span> <a href="https://www.genome.jp/dbget-bin/www_bget?cpd:C15040" target="_blank">C15040</a> </div>  <span class="detail_item_title">Application (1)：</span><br /> <div class="indent_1em"> central nervous system depressant </div>  <span class="detail_item_title">Thsaurus map：</span><br /> <div class="indent_1em"> <a class="btn_thesaurus_map" href="https://thesaurus-map.jst.go.jp/jisho/fullIF/index.html?key=00074425" target="_blank">Thesaurus Map</a> </div>  <relation-graph-component v-if="baseData != null" :base-data="baseData"></relation-graph-component> <br /> <a class="btn_m float_l" onclick="location.href='javascript:history.back()'">Return to Previous 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GYKI-52466 | Chemical Substance Information | J-GLOBAL