Internal chirality descriptors        <i >iRiR        and        <i >iSiS        and        <i >ireire        and        <i >isiisi        . A proposed notation to extend the usefulness of the        <i >RR        /        <i >SS        system by retaining the sense of stereochemistry in cases of ligand ranking changes

Klika Karel D.; Wzorek Alicja; Soloshonok Vadim A.

摘要

Abstract > The R / S system, universally applied for indicating the absolute configuration of a structure, is extremely adept for conveying the absolute configuration unequivocally. However, it suffers from one limitation, viz that due to CIP priority rules the rankings of the ligands attached to an asymmetric center can be altered upon a change in a ligand leading to a change in the designated configuration even if bonds to the asymmetric center were not actually formed or broken. This means that the sense of stereochemistry in situations such as within a set of compounds where family relationships are of focus or where the sense of the stereochemical course of a reaction is of interest can be lost or confusion may occur. This shortcoming is easily remedied though by defining a fixed ranking for a particular ligand in the system under study, eg, the ligand at which the change has occurred. The configurations are then expressed as iR or iS , akin to the R and S descriptors, for sp 3 ‐hybridized tetrahedral chiral structures and similarly, as ire and isi faces, akin to the re and si descriptors, for sp 2 ‐hybridized trigonal prochiral structures. All in all, the notation can be considered as an auxiliary to extend the usefulness of the R / S system. Thus, the proposed iR / iS notation could find profitable use in comparative studies where there is a need to avoid confusion arising from ch </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> > r </ i> / s </ i>系统，普遍施加用于表示结构的绝对配置，非常熟练地毫不概括地传送绝对配置。然而，它受到一个限制，由于CIP优先级规则，所连接到非对称中心的配体的排名可以在配体的变化时改变，即使向非对称中心的键合导致指定配置的变化，也可以改变导致指定配置的变化实际上没有形成或破碎。这意味着在某种化合物中的情况下，家庭关系的焦点内或者反应的立体化学过程感兴趣的意识可能发生混淆的情况下，可能发生这种情况。然而，通过定义正在研究的系统中的特定配体的固定排名，例如，发生变化的配体来容易地弥补这种缺点。然后将配置表示为 IR </ i>或，类似于 r </ i>和 s </ i>描述符，用于 sp </ i> 3 </ i> </ sup> - 杂交四面体手性结构，类似地，如 ins </ i>和isi </ i>面，类似于 Re </ i>和 Si </ i>描述符，用于 sp </ i> 2 </ i> </ sup> - 杂交的三角形促孔结构。总而言之，符号可以被认为是延长 R / I> / 系统的有用性的辅助性。因此，所提出的 IR </ i> / 是符号可以在比较研究中找到有利可图的使用，其中需要避免CH的困惑 </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-16290/'>《Chirality: The pharmacological, biological, and chemical consequences of molecular asymmetry》</a> <b style="margin: 0 2px;">|</b><span>2018年第9期</span><b style="margin: 0 2px;">|</b><span>共13页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Klika Karel D.&option=202" target="_blank" rel="nofollow">Klika Karel D.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Wzorek Alicja&option=202" target="_blank" rel="nofollow">Wzorek Alicja;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Soloshonok Vadim A.&option=202" target="_blank" rel="nofollow">Soloshonok Vadim A.;</a> </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"> <p>Molecular Structure AnalysisGerman Cancer Research Center (DKFZ)Heidelberg Germany;</p> <p>Institute of ChemistryJan Kochanowski University in KielceKielce Poland;</p> <p>Department of Organic Chemistry IUniversity of the Basque Country UPV/EHUSan Sebastián Spain;</p> </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/4812.html" title="结构化学">结构化学;</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=absolute configuration&option=203" rel="nofollow">absolute configuration;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=chirality&option=203" rel="nofollow">chirality;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=enantiomers&option=203" rel="nofollow">enantiomers;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=nomenclature&option=203" rel="nofollow">nomenclature;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=R / S descriptors&option=203" rel="nofollow">R / S descriptors;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=re / si descriptors&option=203" rel="nofollow">re / si descriptors;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=stereochemistry&option=203" rel="nofollow">stereochemistry;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=terminology&option=203" rel="nofollow">terminology;</a> </p> <div class="translation"> 机译：绝对配置;手性;对映体;命名法;R / S描述符;RE / SI描述符;立体化学;术语; </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 >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704022113417.html">Internal chirality descriptors <i >iRiR and <i >iSiS and <i >ireire and <i >isiisi . 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Internal chirality descriptors iRiR and iSiS and ireire and isiisi . A proposed notation to extend the usefulness of the RR / SS system by retaining the sense of stereochemistry in cases of ligand ranking changes

摘要