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药物合成数据库(原料药+中间体)
4682 进入 收藏 介绍

药物合成数据库目前收载6800余种原料药,及50000余条合成该药物的中间体。数据容量大且来源权威。 药物合成数据库由原料药及中间体两部分组成,相互关联,由此及彼,可供你寻找上下游产品及研究机构(厂商)信息。可供可供药企、科研人员和化学爱好者参考。

有机合成(Organic Syntheses)
4577 进入 收藏 介绍

支持文本检索、亚结构及精确结构检索;提供上万种有机化合物详实、可靠的合成方法。

有机合成方法库
1660 进入 收藏 介绍

药智数据是中国最大药品数据库平台,此数据库提供有机合成方法信息查询,信息全,检索条件多样1

有机合成经典反应数据库
1309 进入 收藏 介绍

药智数据是中国最大药品数据库平台,此数据库提供有机合成经典反应信息查询,数据库收录了2000来个经典反应,并提供附件信息。

有机化学反应查询
2018 进入 收藏 介绍

圣奥拉夫学院化学系数据库。内容包括生物化学,生物分析化学,生物物理化学,环境化学和有机金属化学。

化学合成数据库(ChemSynthesis:Chemical Synthesis Database)
1719 进入 收藏 介绍

给出源自4万5千多篇合成文献的4万多种化合物的合成方法。

有机化学门户:有机合成检索(Organic Chemistry Portal:Organic Synthesis Search)
1776 进入 收藏 介绍

通过合成目标产物化学键的生成来浏览合成反应类型和方法。

有机化学门户:保护基团(Organic Chemistry Portal:Protecting Groups)
1572 进入 收藏 介绍

列出重要保护基团的基本数据、使用及其脱除方法

有机化学门户:全合成(Organic Chemistry Portal:Total Syntheses
2197 进入 收藏 介绍

按产物英文名称字头为序,列出自2004年以来发表的天然产物人工全合成路线。

WebReactions:可对 391,000 种有机合成反应进行结构检索
1537 进入 收藏 介绍

Reaction Searching with WebReactions


A major activity for synthetic chemists is to find literature precedents for a reaction query, either a particular transformation of a specified compound or a more general search for matching analogs at various levels of similarity. As reaction databases became available for the computer, the traditional searching mode has been via the structures of reactant and product.


However, reactions are very complex if described in terms of the full structures of reactant and product, and so only a few thousand entries can be easily searched in a reasonable time. This structure-based search is too cumbersome for a database of 1-2 million reactions. It will also not easily find analogs of the query reaction defined in somewhat different or more general terms.


WebReactions introduces a new concept for the retrieval of reactions from a large database in which reactions are indexed instead by the bond changes which occur. When a synthetic chemist thinks of a reaction, he envisions first the making and breaking of bonds at the reaction center as the defining nature of the reaction. Subsequently he considers the effects of surrounding groups, i.e., on rate, hindrance, or resistance to change under the reaction conditions. The WebReactions program mirrors this approach for indexing reaction entries in any database.


The solution to the problem of retrieval speed is to generalize and abstract the reaction entries first with a rough but rigorous description of the reaction change itself. This then affords a basis for an index of all the entries ordered by the groupings of this generalized format. Hence when a query is also formulated in the same terms, the first search instantly brings up all matched entries since they are all grouped together in the index.


In this way we capture very fast a relatively tiny subset which contains all relevant samples, irrespective of what structures are attached unchanged around the reaction center. This in turn provides a much smaller field for further search, so that subsequent retrieval for more detail is much faster.


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