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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

  • Azacitidine CAS# 320-67-2 阿扎胞苷

    Azacitidine is a pyrimidine nucleoside analogue of cytidine with antineoplastic activity. Azacitidine is incorporated into DNA, where it reversibly inhibits DNA methyltransferase, thereby blocking DNA...
    Vujjini, Satish Kumar; Varanasi, Ganesh; Arevelli, Srinivas; Kandala, Sreenatha Charyulu; Tirumalaraju, Satyanarayana Raju; Bandichhor, Rakeshwar; Kagga, Mukkanti; Cherukupally, Praveen. An Improved and Scalable Process for the Synthesis of 5-Azacytidine: An Antineoplastic Drug. Organic Process Research & Development. API-Research and Development, Integrated Product Development. Dr. Reddy's Laboratories Ltd. Bachupally, India 500072. Volume 17. Issue 2. Pages 303-306. 2013

  • Avanafil CAS# 330784-47-9 阿伐那非

    Avanafil is a highly selective phosphodiesterase-5 (PDE5) inhibitor with potent in vitro activity, exhibiting an IC₅₀ of ~5 nM against human PDE5, while showing >100-fold selectivity over PDE6 and >10...
    Sakamoto, Toshiaki; Koga, Yuichi; Hikota, Masataka; Matsuki, Kenji; Murakami, Michino; Kikkawa, Kohei; Fujishige, Kotomi; Kotera, Jun; Omori, Kenji; Morimoto, Hiroshi; Yamada, Koichiro. The discovery of avanafil for the treatment of erectile dysfunction: A novel pyrimidine-5-carboxamide derivative as a potent and highly selective phosphodiesterase 5 inhibitor. Bioorganic & Medicinal Chemistry Letters. Volume 24. Issue 23. Pages 5460-5465. Journal; Online Computer File. (2014).

  • Secnidazole CAS# 3366-95-8 塞克硝唑

    Secnidazole, also known as SYM-1219, is a nitroimidazole anti-infective. Effectiveness in the treatment of dientamoebiasis has been reported. It has also been tested against Atopobium vaginae.
    Reference: Zeng, Yongfeng; Yi, Zhiheng. Method for synthesizing secnidazole. CN 103772289. (Hunan Dinuo Pharmaceutical Co., Ltd., Peop. Rep. China)

  • Ferric maltol CAS# 33725-54-1 麦芽酚铁

    Ferric maltoll, sold under the brand names Accrufer and Feraccru, is for the treatment of adults with low iron stores. Ferric maltol (ST10): a novel oral iron supplement for the treatment of iron defi...
    Mukha, S. A.; Antipova, I. A.; Medvedeva, S. A.; Saraev, V. V.; Larina, L. I.; Tsyrenzhapov, A. V.; Sukhov, B. G. Synthesis and properties of metal chelates from natural γ-pyrone maltol. Khimiya v Interesakh Ustoichivogo Razvitiya. Volume 15. Issue 4. Pages 457-466. Journal. (2007).

  • Sugammadex CAS# 343306-71-8 舒更葡糖钠

    Sugammadex is an agent for reversal of neuromuscular blockade by the agent rocuronium in general anaesthesia. It is the first selective relaxant binding agent (SRBA). Sugammadex is a modified γ-cyclod...
    Reference: Wang, Bingyong. Process for purification for the more glucose sodium that relaxes. CN 107778383.

  • Saxagliptin CAS# 361442-04-8 沙克列汀

    Saxagliptin, also known as BMS-477118, is a new oral hypoglycemic (anti-diabetic drug) of the new dipeptidyl peptidase-4 (DPP-4) inhibitor class of drugs. Saxagliptin was approved in 2008 for the trea...
    Dong, Jizhe; Gong, Yanchun; Liu, Jun; Chen, Xiangfeng; Wen, Xiaoan; Sun, Hongbin. Synthesis and biological evaluation of all eight stereoisomers of DPP-IV inhibitor saxagliptin. Bioorganic & Medicinal Chemistry. Volume 22. Issue 4. Pages 1383-1393. 2014.

  • Pitolisant CAS# 362665-56-3 1-[3-[3-(4-氯苯基)丙氧基]丙基]哌啶

    Pitolisant, also known as Tiprolisant, BF2649 and Ciproxidine, is a histamine receptor inverse agonist/antagonist selective for the H3 subtype. It has stimulant and nootropic effects and may have seve...
    Reference: Qu, Chang; Liang, Chuang; Lu, Ying-xiang; Yang, Gui-qiu; Gong, Ping Zhongguo Yaowu Huaxue Zazhi. Synthesis of pitolisant as a histamine H3 receptor antagonist/invers Zhongguo Yaowu Huaxue Zazhi. Volume 23. Issue 2. Pages 111-114. Journal. (2013).

  • Doripenem Monohydrate CAS# 364622-82-2 多尼培南(一水合物)

    Doripenem Monohydrate, also known as S-4661 and Finibax, is a beta-lactam class drug used for bacterial infections with ultra-broad antibiotic spectrum. Doripenem Monohydrate is used commonly for the...
    Zhang, Aiyan; Zhu, Xueyan; Yuan, Zhedong Zhongguo Yiyao Gongye Zazhi Volume 37 Issue 6 Pages 361-363 Journal 2006

  • Cinacalcet Hydrochloride CAS# 364782-34-3 盐酸西那卡塞

    Cinacalcet Hydrochloride is a type II calcimimetic agent which controls calcium levels in cells by allosteric activation of CaSR. In the presence of calcium ions, it can inhibit parathyroid hormone se...
    Arava, Veera R.; Gorentla, Laxminarasimhulu; Dubey, Pramod K. A novel asymmetric synthesis of cinacalcet hydrochloride. Beilstein Journal of Organic Chemistry. R&D Laboratory. Suven Life Sciences Ltd. Hyderabad, India. Volume 8. Pages 1366-1373, No. 158. 2012

  • Maraviroc CAS# 376348-65-1 马拉维若

    Maraviroc is an antiviral, potent, non-competitive CKR-5 receptor antagonist that inhibits binding of HIV viral coat protein gp120. Maraviroc inhibits MIP-1β-stimulated γ-S-GTP binding to HEK-293 cell...
    Lou, Sha; Moquist, Philip N.; Schaus, Scott E. Asymmetric Allylboration of Acyl Imines Catalyzed by Chiral Diols. Journal of the American Chemical Society. Volume 129. Issue 49. Pages 15398-15404. 2007.

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