Reaxys: establishing a new standard in chemical information “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

Elsevier（爱思唯尔） Elsevier是一家经营科学、技术和医学信息产品及出版服务的世界三大出版集团之一，其出版历史可追溯至1880年 遍布25个国家的74个分支机构和7,500 名员工 每年出版2000多种期刊和1900种新书 ，领域涵盖医学、生命科学、自然科学和社会科学等占全球科技期刊的25% 180个国家，3000万科研人员必不可少的科技信息资源 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

Chemistry “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

？ 物理性质 毒性 生物活性 角色 化合物 合成 构效关系 光谱数据 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

信息爆炸 How do I filter factual from speculative data? 5 信息爆炸 How do I filter factual from speculative data? How do I navigate through this efficiently? The tools available now serve a fundamental need, but are not ideal to searching the amount of data in a reasonable time “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 5

Reaxys 是什么？ 服务对象： 化学、药物开发等相关领域的科研工作者 功能： 2018年11月14日星期三 Reaxys 是什么？ 服务对象： 化学、药物开发等相关领域的科研工作者 功能： 快速检索功能，可以查到合并了化学反应和化合物的相关高质量数据； 确保信息的可靠性、一致性和可信度； 直观易用的向导式界面； 可再现、经验证的相关实验数据； 独特的工具，让您能够评估搜索结果项、设计合成策略、共享数据以及执行更多功能。 涵盖领域: 1771年至今，有机、无机、金属有机化学400余种杂志 三大英文版专利期刊（世界专利、美国专利、欧洲专利） Additional comments: Easy to use – all chemists, from student, Librarian, research professor can maximise what they get from Reaxys – the more they use it, the more they get from it. Usage model enables this – no seat based or task restrictions Export structures with their data to structure-data tables (e.g. to Excel, Word, pdf files) Merge data: RDF (Reaction-Data-File), SDF (Structure-Data-File), MolFiles, Smiles, XML “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 6

Reaxys extracts valuable chemical properties and reaction details from journals and patents. 1H NMR 300 MHZ There is a significant amount of measured substance data in Reaxys that saves time by avoiding unnecessary experiments. As an example, there are measured values for solubility, partition coefficient, bioactivity and toxicological data. There’s nearly 800 records of pharmacological information showing effect, species, method and IC50 values. Keep in mind this is measured experimental data – not calculated. “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 7

设计理念源于化学家，服务于化学家! “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

查找某一化合物（CAS RN 58-55-9）的制备 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 9

步骤 通过CAS 获取化学名  1,3-dimethyl-7H-purine-2,6-dione 查找文献 通读文献，分析及评价文献 找出合适的实验方案 实验 Emphasize amount of time this requires. If they use other specific chemistry databases, often these only give an article or at the very worst, a reference to an article. Tracking down the article takes time Potential to also increase costs – if institutions doesn’t have access to that journal/article it has to be purchased, and the same procedure repeated if there is more than one reference “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 10

Reaxys是怎样实现这些检索呢？ Many entry points into Reaxys – Generate a structure from name: time saving device. You can then open up the structure editor (default is MarvinSketch – but Reaxys is compatible with many others including ChemDraw) to amend as needed. Reaxys also recognises InChI Keys, Smiles and other common identifiers. Advanced search is possible for the more experienced users “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 11

一步检索得到多种信息 我们有通读152篇文献的时间吗? Reaxys delivers results from across all literature sources. Chemistry from 400 journals, chemistry from the relevant chemistry patent classes and interoperability with SciVerse Scopus means that you get both the relevant results from the core chemistry, but also via Scopus if needed you can also put the chemistry into the broader context. This wealth of information is easily searchable through Reaxys’ carefully designed interface. “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 12

This is immediately actionable information – no need to look elsewhere or read in more detail 详细的实验步骤 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 13

筛选 196 “answers” or individual chemical reactions Filters for grouping and analyzing. E.g. show “green” chemistry by using H20 as your solvent 186 citations found Filter by document type (e.g. patent), or by author or publication year Also highlight eMolecules: commercial availability and purchase is directly integrated into the chemist’s workflow – no need to interrupt your search to assess whether you should make or buy the compound. Immediately view and analyze experimentally validated information View abstract in Reaxys, view cited articles for a broader view into the research being done 14

合成路线设计 设计和优化一条完整的合成路线 详细的实验步骤 每一步都有不同的参考文献 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 15

Reaxys 检索 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

Reaxys对电脑软硬件要求 操作系统 windows Windows 2000 Windows XP Windows Vista 操作系统版本 Windows 2000 Windows XP Windows Vista Windows 7 浏览器 必须允许Java和cookie运行 IE 6/ IE 7 Firefox 2/ Firefox 3 JAVA Sun Microsystems Java Version 5.0 or Java Runtime Environment (JRE) Version 1.5.0 结构式画图软件 -Marvin Sketch -Symyx ISIS Draw -Symyx Draw -CrossFire Structure Editor “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

Reaxys登陆界面 网址：www.reaxys.com “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

选择画图软件 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

在Reaxys中注册用户和选择画图软件的操作流程 在电脑中安装需要的画图软件，如ISIS Draw或Symyx Draw 在Reaxys中注册用户 使用注册的用户进行登陆 进入“My Settings” 进入“Modify Application Settings” 下载并安装 “Reaxys Structure Editor Plugin” 选择需要的画图软件， 点击“Save”进行保存设置 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

Reaxys的检索界面 1 2 3 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 21

Reaxys的检索及其功能 1、化学反应检索 2、物质及其理化数据检索 3、文献及相关信息 4、二次筛选的灵活应用 5、合成路线的智能设计 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

1、化学反应检索 查询一条如图所示的反应 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

24 2018年11月14日星期三 Slide 24 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 24 24

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 去掉使用毒性较大溶剂的相关文献 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 选择比较可信的期刊 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 数量减为42个 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

产率最好要高点 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

这次应该差不多了 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索CAS号为34014-18-1 的化合物 2 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 34

2、物质及其理化数据 例: 检索CAS号为34014-18-1 的化合物 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

3、文献及相关信息 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

检索结果显示 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

ScienceDirect：全文数据库，得到130多个国家认可，中国用量最高的外文期刊数据库。 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

4、二次筛选功能 第一次检索结果较多，想直接筛选出符合自己需要的检索条目(limit to) 或者有些检索记录是不需要的，需要从检索条目中去除(exclude) 避免检索时检索条件太严格漏掉有用信息(亚结构检索) 二次筛选功能是快速，高效检索文献的利器 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

5、反应路线设计 Gefitinib（吉非替尼，商品名：易瑞沙）：第一个批准上市治疗非小细胞肺癌的EGFR抑制剂 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

Use the substructure option in Reaxys

亚结构查询1：Atom list “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

亚结构查询2：不定位的R取代基的查询 查询只含有一个乙酸基团的所有苯胺 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

亚结构检索3 输入一个基本结构，我们可以查询包含这个分子骨架的所有化学结构。 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

亚结构检索4: 广义基团的定义 例： 查询邻位C上连接一个芳基和一个链状烷烃的羧基还原为醇羟基的反应 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

亚结构检索5: 碎片查询 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

“Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

取代基定位 .s* .s6

总结 检索实验数据，并通过筛选、排序 等功能快速找到最相关的数据 合成设计、并能快速评价和分析实 验数据，结果管理 无用户限制 直观的向导式界面和在线培训资料 （节约你的培训时间） 与其它数据库共同使用 （ SciVerse Scopus, 等其它全文 数据库 Reaxys is a factual database – this makes a difference in the relevancy and depth of data covered. Reaxys is intuitive, easy-to-use interface, designed by chemists for chemists. Saves time and is easy to use. Reaxys delivers data which is immediately actionable – results can be applied directly to research. Chemical hazard information through link to Hazmat Navigator now also available Measured property data - substance, reaction and bioactivity data is excerpted by experts, not bought in Factual approach - Reaxys’ data is excerpted according to strict criteria – only small molecules with credible references that show chemical structures and measured facts are excerpted – this ensures the content is reliable Professor Peter Johnson, University of Leeds Reaxys 没有必要去阅读那些不相干的文献 “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”. 82

客户服务 帮助 (化学家在线答疑) cninfo@elsevier.com +86–10-85208800 http://china.elsevier.com http://trainingdesk.elsevier.com/ “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.

谢谢！ “Reaxys® is a registered trademark owned and protected by Elsevier Properties SA and used under licence”.