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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.
2. 标准化体系建设:以统一的数据标准管理体系为基础,系统整合全链条多源异构数据,聚焦高价值业务需求,精准构建结构合理、标注规范、语义清晰的数据资源.
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合成工艺路线中心

  • Lusutrombopag CAS# 1110766-97-6 卢曲波帕

    Lusutrombopag, also known as S-888711, is an orally bioavailable, small molecule thrombopoietin (TPO) receptor agonist being developed by Shionogi for chronic liver disease (CLD) patients with thrombo...
    Reference: Process for synthesizing lusutrombopag. Assignee Shanghai Wanquan Chemical Technology Co., Ltd., Peop. Rep. China. CN 106083759. (2016).

  • Dacomitinib CAS# 1110813-31-4 达克替尼

    Dacomitinib, also known as PF-299 and PF-00299804 ; or PF299804, is an orally bioavailable, highly selective, second-generation small-molecule inhibitor of the pan-epidermal growth factor receptor (EG...
    Reference: Yu, Shu; Dirat, Olivier. Early and late stage process development for the manufacture of dacomitinib. ACS Symposium Series. Volume 1239. Issue Comprehensive Accounts of Pharmaceutical Research and Development: From Discovery to Late-Stage Process Development, Volume 1. Pages 235-252. Journal; Online Computer File. (2016).

  • Bexagliflozin CAS# 1118567-05-7 贝沙格列净

    Bexagliflozin is a potent, selective SGLT2 inhibitor designed to reduce renal glucose reabsorption. In preclinical enzyme assays, it showed high affinity for human SGLT2 (IC₅₀ ~1–2 nM) with >300-fold ...
    C-Aryl glucosides substituted at the 4'-position as potent and selective renal sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors for the treatment of type 2 diabetesBy: Xu, Baihua; et alBioorganic & Medicinal Chemistry Letters (2011), 21(15), 4465-4470

  • Dasabuvir CAS# 1132935-63-7 达沙布韦

    Dasabuvir, also known as ABT-333, is a non-nucleoside polymerase inhibitor currently under clinical trials for the treatment of Hepatitis C. In the United States, it is approved by the Food and Drug A...
    Barnes, David M.; Shekhar, Shashank; Dunn, Travis B.; Barkalow, Jufang H.; Chan, Vincent S.; Franczyk, Thaddeus S.; Haight, Anthony R.; Hengeveld, John E.; Kolaczkowski, Lawrence; Kotecki, Brian J.; Liang, Guangxin; Marek, James C.; McLaughlin, Maureen A.; Montavon, Donna K.; Napier, James J. Discovery and Development of Metal-Catalyzed Coupling Reactions in the Synthesis of Dasabuvir, an HCV-Polymerase Inhibitor. Journal of Organic Chemistry. Volume 84. Issue 8. Pages 4873-4892. Journal; Online Computer File. (2019).

  • Moxidectin CAS# 113507-06-5 莫西菌素

    Moxidectin is an anthelmintic drug which kills parasitic worms (helminths), and is used for the prevention and control of heartworm and intestinal worms. Moxidectin is a semisynthetic derivative of ne...
    Reference: Beddall, Nicola E.; Howes, Peter D.; Ramsay, Michael V. J.; Roberts, Stanley M.; Slawin, Alexandra M. Z.; Sutherland, Derek R.; Tiley, Edward P.; Williams, David J. Chemical transformations of S541 factors (A)-(D): preparation and reactions of the 23-ketones. Tetrahedron Letters. Volume 29. Issue 21. Pages 2595-8. Journal. (1988).

  • Cedazuridine CAS# 1141397-80-9 西达尿苷

    Cedazuridine (E7727) is an oral cytidine deaminase (CDA) inhibitor developed to enhance the bioavailability of the hypomethylating agent decitabine. In preclinical studies, cedazuridine potently inhib...
    Design, Synthesis, and Pharmacological Evaluation of Fluorinated Tetrahydrouridine Derivatives as Inhibitors of Cytidine DeaminaseBy: Ferraris, Dana; et alJournal of Medicinal Chemistry (2014), 57(6), 2582-2588

  • Capivasertib CAS# 1143532-39-1 (S)-4-氨基-N-(1-(4-氯苯基)-3-羟基丙基)-1-(7H-吡咯并[2,3-d]嘧啶-4-基)哌啶-4-羧酰胺

    Capivasertib (AZD5363) is a potent, selective pan-AKT inhibitor with preclinical efficacy across multiple tumor models. It inhibited AKT1/2/3 with IC₅₀ values of 0.04–0.08 μM and suppressed downstream...
    Crystalline forms of 4-(tert-butoxycarbonylamino)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxylic acid and tert-butyl (S)-(4-((1-(4-chlorophenyl)-3-hydroxypropyl)carbamoyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl)carbamateBy: AnonymousIP.com Journal (2024), 24(4B), 1-7

  • Tezacaftor CAS# 1152311-62-0 替扎卡托

    Tezacaftor, also known asVX-661, is CFTR modulator. VX-661 is potentially useful for treatment of cystic fibrosis disease. Cystic fibrosis (CF) is a genetic disease caused by defects in the CF transme...
    Reference: Dhamankar, Varsha; Dinehart, Kirk Raymond; Dokou, Eleni; Ferris, Lori Ann; Gopinathan, Nishanth; McCarty, Katie; Metzler, Catherine; Zhang, Beili. Preparation of cystalline forms and pharmaceutical compositions comprising them as CFTR modulators for the treatment of cystic fibrosis. Assignee Vertex Pharmaceuticals Incorporated, USA. WO 2019079760. (2019).

  • Plazomicin CAS# 1154757-24-0 (2S)-4-氨基-N-(1R,2S,3S,4R,5S)-5-氨基-4-{(2S,3R)-3-氨基-6-{(2-羟基乙基)氨基甲基}-3,4-二氢-2H-吡喃-2-酰氧基}-2-{(2R,3R,4R,5R)-3,5-二羟基-5-甲基-4-(甲基氨基)氧杂烷-2-yloxy}-3-羟基环己基-2-羟基丁酰胺

    Plazomicin is a next-generation aminoglycoside that has been designed as an antibiotic to avoid resistance through aminoglycoside-modifying enzymes. Plazomicin demonstrates high activity against the E...
    Reference: Ma, Shutao; Cai, Xiaokang. Method for preparing plazomicin antibiotic for bacterial infection. Assignee Shandong University, Peop. Rep. China. CN 108948107. (2018).

  • Relebactam CAS# 1174018-99-5 瑞来巴坦

    Relebactam, also known as MK-7655, a potent and selective β-lactamase inhibitor. At a concentration of 4 mg/L, MK-7655 reduced imipenem MICs for Enterobacteriaceae with KPC carbapenemases from 16-64 m...
    Reference: Mangion, Ian K.; Ruck, Rebecca T.; Rivera, Nelo; Huffman, Mark A.; Shevlin, Michael. A concise synthesis of a β-lactamase inhibitor. Organic Letters. Volume 13. Issue 20. Pages 5480-5483. Journal; Online Computer File. (2011).

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