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化工数据库中心是化学化工领域科学研究与产业创新的重要基础设施。它通过系统化、标准化的方式,将分散的化合物信息、物化性质、化学反应、安全数据等资源整合为可检索、可计算、可复用的结构化数据资产,为科研人员、工程师和决策者提供高效的数据支撑。覆盖学科:有机化学、无机化学、高分子化学、分析化学与光谱学、物理化学、环境化学、天然产物与药物化学、应用化学及工业化学等.在传统科研模式下,研究人员需要耗费大量时间进行文献查找、数据整理和验证。系统化、结构化的数据库能够大幅提升这一效率:科研人员可以在同一平台上完成物质信息查询、结构检索、性质数据获取,形成高效的工作流。,化工数据库正从“数据仓储”向“智能引擎”演进。在AI与大数据深度融合的时代背景下,高质量、可溯源、标准化的化工数据库,将成为驱动新材料发现、新药研发、新工艺开发的关键力量。
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数据库发展方向

1. 智能化融合:发展数据挖掘、集成、分析、可视化及人工智能工具,实现数据与文献、模型、计算等资源的有机融合,促进领域数智驱动科研新范式变革.
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合成工艺路线中心

  • Velpatasvir CAS# 1377049-84-7 维帕他韦

    Velpatasvir, also known as GS-5816, is a potent and selective Hepatitis C virus NS5A inhibitor. GS-5816 has demonstrated pan-genotypic activity and a high barrier to resistance in HCV replicon assays....
    Reference: Reddy, Bandi Parthasaradhi; Reddy, Kura Rathnakar; Narasingam, Mogili; Krishna, Bandi Vamsi. Process for the preparation of velpatasvir. Assignee Hetero Research Foundation, India. IN 201641022433. (2018).

  • Valsartan CAS# 137862-53-4 缬沙坦

    Valsartan is an angiotensin II receptor antagonist (commonly called an ARB, or angiotensin receptor blocker), that is selective for the type I (AT1) angiotensin receptor. Valsartan is mainly used for ...
    Reference: Seki, Masahiko; Nagahama, Masaki. Synthesis of Angiotensin II Receptor Blockers by Means of a Catalytic System for C-H Activation. Journal of Organic Chemistry. Volume 76. Issue 24. Pages 10198-10206. Journal; Online Computer File. (2011)

  • Gadobutrol CAS# 138071-82-6 钆布醇

    Gadobutrol is a gadolinium-based MRI contrast agent (GBCA). It received marketing approval in Canada and in the United States. As of 2007, it was the only GBCA approved at 1.0 molar concentrations. Ga...
    Wang, Chungui; Guo, Shuai; Zhang, Xuyang; Huo, Xianghong; Wang, Qi; Wang, Lichun; Wang, Jingyi. Method for preparing gadobutrol. Assignee Tianjin Kelun Pharmaceutical Research Co., Ltd., Peop. Rep. China; Sichuan Kelun Pharmaceutical Research Co., Ltd. CN 109293592. (2019).

  • Selinexor CAS# 1393477-72-9 塞利尼索

    Selinexor, also known as KPT-330, is an orally bioavailable, potent and selective XPO1/CRM1 Inhibitor. Selinexor is effective in acquired resistance to ibrutinib and synergizes with ibrutinib in chron...
    Reference: Muthusamy, Anantha Rajmohan; Kanniah, Sundara Lakshmi; Ravi, Akash; Das, Tonmoy Chitta; Chemate, Rajendra Popat; Singh, Anil Kumar; Wagh, Yogesh Dhananjay. Novel crystalline forms of selinexor and process for their preparation. Assignee Watson Laboratories Inc., USA. WO 2018129227. (2018).

  • Tazemetostat CAS# 1403254-99-8 N-[(1,2-二氢-4,6-二甲基-2-氧代-3-吡啶基)甲基]-5-[乙基(四氢-2H-吡喃-4-基)氨基]-4-甲基-4'-(4-吗啉基甲基)-[1,1'-联苯]-3-甲酰胺

    Tazemetostat (EPZ-6438) is a potent, selective, orally bioavailable inhibitor of enhancer of zeste homolog 2 (EZH2), the catalytic subunit of the PRC2 complex. In preclinical biochemical assays, it in...
    The Importance of Being Me: Magic Methyls, Methyltransferase Inhibitors, and the Discovery of TazemetostatBy: Kuntz, Kevin W.; et alJournal of Medicinal Chemistry (2016), 59(4), 1556-1564

  • Hexaminolevulinate HCl CAS# 140898-91-5 5-氨基酮戊酸己酯盐酸盐

    Hexaminolevulinate hydrochloride, also known as hexyl 5-aminolevulinate HCl, is the hexyl ester of 5-aminolevulinic acid (ALA) with photodynamic properties. As a precursor of photoactive porphorins, h...
    Dabrowski, Zbigniew; Kwasny, Miroslaw; Kaminski, Jaroslaw; Beldowicz, Maria; Lewicka, Lidia; Obukowicz, Bozena; Kaliszewski, Miron; Pirozynska, Ewa; Acta Poloniae Pharmaceutica; Volume 60; Issue 3; Pages 219-224; Journal; 2003

  • Deutivacaftor CAS# 1413431-07-8

    Deutivacaftor (VX-561, CTP-656) is a deuterated analog of ivacaftor developed as a CFTR potentiator with improved metabolic stability and longer half-life. In vitro, deutivacaftor enhances CFTR chlori...
    Patent#: WO2019109021

  • Besifloxacin CAS# 141388-76-3 贝西沙星

    Besifloxacin is a fourth-generation fluoroquinolone antibiotic. The marketed compound is besifloxacin hydrochloride. It was developed by SSP Co. Ltd., Japan, and designated SS734. SSP licensed U.S. an...
    Process for the preparation of besifloxacin and pharmaceutically acceptable salts thereof Rajadhyaksha, Mangesh Narayan; Nair, Ranjeet; Shrigadi, Nilesh Balkrishna; Panandikar, Aditi Assignee Indoco Remedies Limited, India 2014 Patent Information Sep 26, 2014 IN 2013MU00023 A

  • Dronedarone CAS# 141626-36-0 决奈达隆

    Dronedarone is an antiarrhythmic, acting as a multichannel blocker. Dronedarone inhibits multiple outward potassium currents and reduces inward rapid Na current and L-type Ca channels.
    Process for the preparation of dronedarone; Gutman, Arie L.; Nisnevich, Gennady; Yudovitch, Lev; Assignee ISP Investments Inc., USA 2003; Patent Information; May 15, 2003; WO 2003040120 A1

  • Osimertinib CAS# 1421373-65-0 奥斯替尼

    Osimertinib, also known as AZD-9291 and Mereletinib, is a third-generation EGFR inhibitor, showed promise in preclinical studies and provides hope for patients with advanced lung cancers that have bec...
    Reference: Finlay MR, Anderton M, Ashton S, Ballard P, Bethel PA, Box MR, Bradbury RH, Brown SJ, Butterworth S, Campbell A, Chorley C, Colclough N, Cross DA, Currie GS, Grist M, Hassall L, Hill GB, James D, James M, Kemmitt P, Klinowska T, Lamont G, Lamont SG, Martin N, McFarland HL, Mellor MJ, Orme JP, Perkins D, Perkins P, Richmond G, Smith P, Ward RA, Waring MJ, Whittaker D, Wells S, Wrigley GL. Discovery of a potent and selective EGFR inhibitor (AZD9291) of both sensitizing and T790M resistance mutations that spares the wild type form of the receptor. J Med Chem. 2014 Oct 23;57(20):8249-67. doi: 10.1021/jm500973a. Epub 2014 Oct 1. PubMed PMID: 25271963.

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