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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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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

  • Ozenoxacin CAS# 245765-41-7 奥泽沙星

    Ozenoxacin, also known as GF-001001-00; M-5120; T-3912; GF-00100100, is an experimental quinolone antibiotic being developed for the treatment of impetigo and other dermatological bacterial infections...
    Reference: Yu, Yang; Chen, Jingjin; Zhou, Huayin; Wang, Linyong; Zhang, Zhiqiang; Sun, Yuanjun; Qiu, Xin; Wang, Yuliang. Preparation method of intermediate of ozenoxacin antibacterial drug by Suzuki coupling reaction, and ozenoxacin from the intermediate. CN 108299480. (Assignee Shandong Bestcomm Pharmaceutical Co., Ltd., Peop. Rep. China)

  • Ceftobiprole medocaril sodium CAS# 252188-71-9 头孢比罗酯钠

    Ceftobiprole medocaril (BAL5788) is a fifth-generation cephalosporin prodrug that exhibits potent in vitro and in vivo antimicrobial activity against a broad spectrum of Gram-positive and Gram-negativ...
    Patent#: WO2010136423

  • Sparsentan CAS# 254740-64-2 4'-[(2-丁基-4-氧代-1,3-二氮杂螺[4.4]壬-1-烯-3-基)甲基]-N-(4,5-二甲基-3-异恶唑基)-2'-(乙氧基甲基)-[1,1'-联苯]-2-磺酰胺

    Sparsentan, also known as RE-021, PS433540 and DARA-a, is a dual angiotensin II and endothelin A receptor antagonist. Sparsentan has demonstrated potent antagonism of ETA and AT1 receptors with Ki va...
    Dual Angiotensin II and Endothelin A Receptor Antagonists: Synthesis of 2'-Substituted N-3-Isoxazolyl Biphenylsulfonamides with Improved Potency and PharmacokineticsBy: Murugesan, Natesan; et alJournal of Medicinal Chemistry (2005), 48(1), 171-179

  • Aerobactin CAS# 26198-65-2 3-[[(1S)-5-(乙酰基-羟基-氨基)-1-羧基-戊基]氨基甲酰]-2-[[(1S)-5-(乙酰基-羟基-氨基)-1-羧基-戊基]氨基甲酰甲基]-2-羟基-丙酸

    Aerobactin is a bacterial iron chelating agent (siderophore) found in E. coli. It is a virulence factor enabling E. coli to sequester iron in iron-poor environments such as the urinary tract. Aerobact...
    1.1Catalysts:Copper sulfate;30 min, rt1.24 d, rt2.1Reagents:Sodium bicarbonateSolvents:Water;overnight, rt3.1Reagents:Thionyl chlorideSolvents:Ethanol;0 °C; 2 h, 0 °C; 0 °C → rt; overnight, rt4.1Solvents:Dichloromethane,Water;2 h, pH 10, 0 °C; 4 h, rt5.1Reagents:PyridineSolvents:Dichloromethane;4 h, 50 °C6.1Reagents:Hydrogen bromideSolvents:Acetic acid,Dichloromethane;40 min, rt7.1Reagents:Dicyclohexylcarbodiimide,N-HydroxysuccinimideSolvents:Tetrahydrofuran;30 min, rt7.2Solvents:Water;10 min, rt7.3Reagents:Sodium bicarbonateSolvents:Tetrahydrofuran;overnight, rt8.1Reagents:Trifluoroacetic acidSolvents:Dichloromethane;1 h, rt8.2Reagents:Sodium hydroxideSolvents:Tetrahydrofuran,Water;40 min, rt8.3Reagents:Hydrochloric acidSolvents:Water;pH 2, rt

  • Nirmatrelvir CAS# 2628280-40-8 帕罗韦德

    Nirmatrelvir (PF-07321332) is a potent, selective, orally active inhibitor of the SARS-CoV-2 3CL protease (Mpro). In preclinical enzymatic assays, it inhibited Mpro with a Ki of ~3 nM and showed high ...
    Alkyne as a Latent Warhead to Covalently Target SARS-CoV-2 Main ProteaseBy: Ngo, Chau; et alJournal of Medicinal Chemistry (2023), 66(17), 12237-12248

  • Suzetrigine CAS# 2649467-58-1 2-吡啶羧酰胺,4-[[[(2R,3S,4S,5R)-3-(3,4-二氟-2-甲氧基苯基)四氢-4,5-二甲基-5-(三氟甲基)-2-呋喃基]氨基]-

    Suzetrigine, also known as VX-548, is a selective inhibitor of the voltage-gated sodium channel Nav1.7, being developed by Vertex Pharmaceuticals for the treatment of acute and neuropathic pain. It ex...
    State-dependent inhibition of Nav1.8 sodium channels by VX-150 and VX-548By: Vaelli, Patric; et alMolecular Pharmacology (2024), 106(6), 298-308

  • Alcudacigib CAS# 2660218-70-0

    Alcudacigib (ASP1570) is a small-molecule inhibitor of diacylglycerol kinase (DGK) developed to modulate tumor immunosuppression. In preclinical studies, it inhibited DGK activity in vitro and restore...
    Preparation of pyridazinyl-thiazolecarboxamide compound as DGKζ inhibitorAssignees: Astellas Pharma Inc.; Kotobuki Pharmaceutical Co., Ltd.Inventors: Watanabe, Hideyuki; et alWorld Intellectual Property OrganizationPatent#WO2021132422 A1

  • Etravirine CAS# 269055-15-4 依曲韦林

    Etravirine, also known as TMC 125 and R 165335, is a drug used for the treatment of HIV. Etravirine is a non-nucleoside reverse transcriptase inhibitor (NNRTI). It was also approved in 2008. Etraviri...
    Process for the preparation of 4- [6-amino-5-bromo-2- [(4-cyanophenyl) amino]-4-pyrimidinyl]oxy]-3.5-dimethylbe nzonitrile (Etravirine); Rajan, Srinivasan Thirumalai; Eswaraiah, Sajja; Gutta, Madhusudhan; Peri, Seetha Rama Sarma; Assignee MSN Laboratories Private Limited, India; 2016; Patent Information; Apr 21, 2016; WO 2016059646 A2

  • Zongertinib CAS# 2728667-27-2

    Zongertinib (BI 1810631) is an irreversible, oral HER2-selective tyrosine kinase inhibitor that demonstrates potent preclinical efficacy in HER2-driven cancers. It effectively inhibits tumor growth in...
    Patent#: WO2021213800

  • Ticagrelor CAS# 274693-27-5 替卡格雷

    Ticagrelor, also known as AZD-6140 and AR-C 126532XX, is a platelet aggregation inhibitor produced by AstraZeneca. The drug was approved in 2011. Ticagrelor is an antagonist of the P2Y12 receptor. Lik...
    Zhang, Hao; Liu, Jun; Zhang, Luyong; Kong, Lingyi; Yao, Hequan; Sun, Hongbin. Synthesis and biological evaluation of ticagrelor derivatives as novel antiplatelet agents. Bioorganic & Medicinal Chemistry Letters. Volume 22. Issue 11. Pages 3598-3602. Journal; Online Computer File. (2012).

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