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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.
3. 开放共享生态:开展数据提供方、使用方和服务方生态体系建设,实现多元主体间数据共享、共用、共治。.
4. 多模态数据处理:构建“全模态数据治理平台+高质量数据服务”一体化解决方案,提升非结构化数据处理能力.

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合成工艺路线中心

  • Stiripentol CAS# 49763-96-4 司替戊醇

    Stiripentol (marketed as Diacomit by Laboratoires Biocodex) is an anticonvulsant drug used in the treatment of epilepsy. It is approved for the treatment of Dravet syndrome, an epilepsy syndrome. Stir...
    Hu, Aixi; Wu, Zhilin; Ye, Jiao. (Assignee Hunan University, Peop. Rep. China). Preparation method of stiripentol. CN 102690252. (2012).

  • Givinostat CAS# 497833-27-9 [4-[(羟基氨基)羰基]苯基]氨基甲酸 [6-[(二乙基氨基)甲基]-2-萘基]甲酯

    Givinostat (ITF-2357) is a hydroxamic acid-based histone deacetylase (HDAC) inhibitor with potent anti-inflammatory and antineoplastic activity. It selectively inhibits class I and II HDACs, leading t...
    Patent#: WO2020178776

  • Lurbinectedin CAS# 497871-47-3

    Lurbinectedin (PM01183) is a synthetic tetrahydroisoquinoline alkaloid related to trabectedin that binds covalently to the minor groove of DNA, inhibiting oncogenic transcription and inducing DNA doub...
    He WM, Zhang ZG, Ma DW. A Scalable Total Synthesis of the Antitumor Agents Et-743 and Lurbinectedin. Agnew. Chem. Int. Ed. 2019, 58(12):3972-3975.

  • Odevixibat CAS# 501692-44-0

    Odevixibat (A4250) is a potent, selective, and minimally absorbed inhibitor of the ileal bile acid transporter (IBAT, also known as ASBT or SLC10A2), designed to reduce enterohepatic bile acid recircu...
    Patent#: WO2024184924

  • Apixaban CAS# 503612-47-3 阿哌沙班

    Apixaban, also known as BMS-56224701, is an anticoagulant for the treatment of venous thromboembolic events. Apixaban is a direct factor Xa inhibitor. Apixaban was approved in 2012. Apixaban is indica...
    Sun, Xiaoqing; Hong, Zexin; Liu, Moyi; Guo, Su; Yang, Di; Wang, Yong; Lan, Tian; Gao, Linyu; Qi, Hongxia; Gong, Ping; Liu, Yajing. Design, synthesis, and biological activity of novel tetrahydropyrazolopyridone derivatives as FXa inhibitors with potent anticoagulant activity. Bioorganic & Medicinal Chemistry. Volume 25. Issue 10. Pages 2800-2810. Journal; Online Computer File. (2017).

  • Dalfampridine CAS# 504-24-5 4-氨基吡啶

    Dalfampridine is a potassium channel blocker used to help multiple sclerosis patients walk. This is the first drug that was specifically approved to help with mobility in these patients. It has been a...
    Process for preparation of aminopyridine from methylpyridine; Zhang, Sheng; Zhang, Kuanyu; Jin, Wenyi; Li, Jing Assignee Anhui Xingyu Chemical Co., Ltd., Peop. Rep. China 2017; Patent Information; Aug 04, 2017; CN 107011255 A

  • Brexanolone CAS# 516-54-1 5alpha-孕甾-3alpha-醇-20-酮

    Brexanolone, also known as 3a5a-Allopregnanolone; Allotetrahydroprogesterone and Allopregnanolone, is a GABA(A) receptor modulator potentially for the treatment of epilepsy and depression. Brexanolone...
    MacNevin, Christopher J.; Atif, Fahim; Sayeed, Iqbal; Stein, Donald G.; Liotta, Dennis C. Development and Screening of Water-Soluble Analogues of Progesterone and Allopregnanolone in Models of Brain Injury. Journal of Medicinal Chemistry. Volume 52. Issue 19. Pages 6012-6023. Journal. (2009).

  • Raltegravir (Potassium) CAS# 518048-05-0 / 871038-72-1 雷特格韦

    Raltegravir, also known as MK-0518, is an antiretroviral drug used to treat HIV infection. Raltegravir is a human immunodeficiency virus (HIV) integrase strand transfer inhibitor (HIV-1 INSTI) with HI...
    Patil, Gulabrao D.; Kshirsagar, Siddheshwar W.; Shinde, Shivnath B.; Patil, Pankaj S.; Deshpande, Mangesh S.; Chaudhari, Ashok T.; Sonawane, Swapnil P.; Maikap, Golak C.; Gurjar, Mukund K. Identification, Synthesis, and Strategy For Minimization of Potential Impurities Observed In Raltegravir Potassium Drug Substance. Organic Process Research & Development. Volume 16. Issue 8. Pages 1422-1429. 2012.

  • Ellipticine CAS# 519-23-3 椭圆玫瑰树碱溶液

    Ellipticine is a DNA intercalating agent and a DNA topoisomerase II inhibitor. Ellipticine is also a natural product, isolated in 1959 from the Australian evergreen tree of the Apocynaceae family. Ell...
    Dilek, Omer; Patir, Suleyman; Tilki, Tahir; Erturk, Erkan. Total Synthesis of Olivacine and Ellipticine via a Lactone Ring-Opening and Aromatization Cascade. Journal of Organic Chemistry. Volume 84. Issue 12. Pages 7901-7916. Journal; Online Computer File. (2019).

  • Mavorixafor CAS# 558447-26-0 N’-(1H-苯并咪唑-2-甲基)-N’-((S)-5,6,7,8-四氢喹啉-8-基)丁烷-1,4-二胺

    Mavorixafor, also known as AMD11070, AMD070, X4P-001, is an orally bioavailable and potent CXCR4 inhibitor. AMD11070 is an antagonist of SDF-1α ligand binding (IC50 = 12.5 ± 1.3 nM), inhibits SDF-1 m...
    Small-Molecule Fluorescent Ligands for the CXCR4 Chemokine ReceptorBy: Dekkers, Sebastian; et alJournal of Medicinal Chemistry (2023), 66(7), 5208-5222

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