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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

  • Crinecerfont CAS# 752253-39-7 4-(2-氯-4-甲氧基-5-甲基苯基)-N-[(1S)-2-环丙基-1-(3-氟-4-甲基苯基)乙基]-5-甲基-N-丙-2-炔-1-基-1,3-噻唑-2-胺

    Crinecerfont, also known as SSR125543, is a potent, selective, and orally active corticotropin-releasing factor 1 receptor (CRF1) antagonist (pKi values of 8.73 and 9.08 for human cloned or native CRF...
    Patent#: WO2021250468

  • Iobenguane I-123 CAS# 76924-93-1

    Iobenguane I 123 is a bioactive chemical.
    Donovan, Amanda C.; Valliant, John F. Nuclear Medicine and Biology Volume 35 Issue 7 Pages 741-746 Journal 2008

  • Acamprosate Calcium CAS# 77337-73-6 阿坎酸钙

    Acamprosate is a medication used along with counselling in the treatment of alcohol dependence. Acamprosate is thought to stabilize the chemical balance in the brain that would otherwise be disrupted ...
    Gurjar, Mukund Keshav; Maikap, Golakchandra Sudarshan; Chavan, Anil Bhausaheb; Kadam, Pramod Nanasaheb; Jadhav, Balasaheb Tukaram; Jadhav, Shashishekhar Kailash; Mehta, Samit Satish. A process for the preparation of acamprosate calcium. Assignee Emcure Pharmaceutical Limited, India. 2014.

  • Segesterone acetate CAS# 7759-35-5 醋酸烯诺孕酮

    Segesterone acetate, also known as ST-1435 or nestorone, is a progesterone receptor agonist, which is a potential female-contraceptive agent. Nestorone holds back proinflammatory mediators and neuropa...
    Gutierrez Fuentes, Luis Gerardo; Sandoval Rodriguez, Celso Miguel. (Assignee Crystal Pharma, S.A.U., Spain; Population Council, Inc.). Process for alkynylating 16-substituted-17-keto steroids. WO 2013092668. (2013).

  • Iomeprol CAS# 78649-41-9 碘美普尔

    Iomeprol is a nonionic, low-osmolar iodinated contrast agent primarily used for X-ray and CT imaging, and its bioactivity is characterized mainly through its physicochemical, pharmacokinetic, and tole...
    Smiles rearrangement in the synthesis of di- and triiodinated 5-(acylamino)-1,3-benzenedicarboxamidesBy: Anelli, Pier Lucio; et alOpen Organic Chemistry Journal (2009), 3, 35-41

  • Tapinarof CAS# 79338-84-4 苯烯莫德

    Benvitimod (also known as tapinarof, GSK2894512, or WBI-1001) is a naturally derived small-molecule aryl hydrocarbon receptor (AhR) agonist that has shown potent anti-inflammatory and antioxidant effe...
    Synthesis of antibiotic stilbenes by reductive metalation of 3,4,5-trimethoxybenzaldehyde dimethyl acetalBy: Azzena, Ugo; et alSynthetic Communications (2003), 33(8), 1309-1317

  • Alfuzosin Hydrochloride CAS# 81403-68-1 盐酸阿夫唑嗪

    Alfuzosin HCl is a pharmaceutical drug of the alpha-1 blocker class. As an antagonist of the alpha-1 adrenergic receptor, it works by relaxing the muscles in the prostate and bladder neck, making it e...
    Manoury, Philippe M.; Binet, Jean L.; Dumas, Andre P.; Lefevre-Borg, Francoise; Cavero, Icilio. Synthesis and antihypertensive activity of a series of 4-amino-6,7-dimethoxyquinazoline derivatives. Journal of Medicinal Chemistry. Volume 29. Issue 1. Pages 19-25. 1986.

  • Cilastatin CAS# 82009-34-5 西司他丁

    Cilastatin is a renal dehydropeptidase-I and leukotriene D4 dipeptidase inhibitor. Dehydropeptidase is an enzyme found in the kidney and is responsible for degrading the antibiotic imipenem. Cilastati...
    Reference: Graham, Donald W.; Ashton, Wallace T.; Barash, Louis; Brown, Jeannette E.; Brown, Ronald D.; Canning, Laura F.; Chen, Anna; Springer, James P.; Rogers, Edward F. Inhibition of the mammalian β-lactamase renal dipeptidase (dehydropeptidase-I) by Z-2-(acylamino)-3-substituted-propenoic acids. Journal of Medicinal Chemistry. Volume 30. Issue 6. Pages 1074-90. Journal. (1987).

  • Lumefantrine CAS# 82186-77-4 苯芴醇

    Lumefantrine, also known as HSDB 7210, is an antimalarial agent used to treat acute uncomplicated malaria. It is administered in combination with artemether for improved efficacy. This combination the...
    Beutler, Ulrich; Fuenfschilling, Peter C.; Steinkemper, Andreas. An Improved Manufacturing Process for the Antimalaria Drug Coartem. Part II. Organic Process Research & Development. Volume 11. Issue 3. Pages 341-345. 2007.

  • Aceclidine CAS# 827-61-2 乙酰克里定

    Aceclidine is a cholinergic muscarinic receptor agonist primarily targeting ocular tissues. In preclinical receptor-binding assays, it showed high affinity for M₃ receptors (Ki ~30–50 nM) and moderate...
    Synthesis and evaluation of new imaging agent for central nicotinic acetylcholine receptor α7subtypeBy: Ogawa, Mikako; et alNuclear Medicine and Biology (2010), 37(3), 347-355

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