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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

  • Avatrombopag CAS# 570406-98-3 马来酸阿伐曲波帕

    Avatrombopag, also known as AKR-501, YM477, AS 1670542 or E5501, is a novel orally-active thrombopoietin (TPO) receptor agonist. AKR-501 specifically targeted the TPO receptor and stimulated megakaryo...
    Reference: Miao, Dezu; Hu, Qingwen; Cong, Chao; Cao, Yan; Yu, Zhibo; Wang, Hongguang. Preparation method of platelet increasing agent Avatrombopag. Assignee Reyoung Pharmaceutical Co., Ltd., Peop. Rep. China. CN 107383000. (2017).

  • Palbociclib CAS# 571190-30-2 帕布昔利布

    Palbociclib, also known as PD-0332991, is an orally available cyclin-dependent kinase (CDK) inhibitor with potential antineoplastic activity. Palbociclib selectively inhibits cyclin-dependent kinase 4...
    Reference: Toogood PL, Harvey PJ, Repine JT, Sheehan DJ, VanderWel SN, Zhou H, Keller PR, McNamara DJ, Sherry D, Zhu T, Brodfuehrer J, Choi C, Barvian MR, Fry DW. Discovery of a potent and selective inhibitor of cyclin-dependent kinase 4/6. J Med Chem. 2005 Apr 7;48(7):2388-406. PubMed PMID: 15801831.

  • Tetrabenazine CAS# 58-46-8 丁苯那嗪

    Tetrabenazine is a drug for the symptomatic treatment of hyperkinetic movement disorder. On August 15, 2008 the U.S. Food and Drug Administration (FDA) approved the use of tetrabenazine to treat chore...
    Son, Young Wook; Kwon, Tae Hui; Lee, Jae Kyun; Pae, Ae Nim; Lee, Jae Yeol; Cho, Yong Seo; Min, Sun-Joon. A concise synthesis of tetrabenazine: An intramolecular aza-Prins-type cyclization via oxidative C-H activation. Organic Letters. Volume 13. Issue 24. Pages 6500-6503. 2011.

  • Lactitol CAS# 585-86-4 乳糖醇

    Lactitol is a synthetic disaccharide polyol derived from lactose, used primarily as an osmotic laxative and low-calorie sweetener. In vitro studies demonstrate that it resists hydrolysis by human smal...
    Continuous Hydrogenation of Maltose over Raney Ni in a Trickle-Bed ReactorBy: Fan, Haoan; et alIndustrial & Engineering Chemistry Research (2023), 62(38), 15395-15405

  • Tafamidis CAS# 594839-88-0 2-(3,5-二氯苯基)-6-苯并恶唑甲酸

    Tafamidis, Tafamidis, also known as Fx-1006 or PF-06291826, is a drug for the amelioration of transthyretin-related hereditary amyloidosis (also familial amyloid polyneuropathy, or FAP), a rare but de...
    Simoes, Carlos J. V.; Almeida, Zaida L.; Costa, Dora; Jesus, Catarina S. H.; Cardoso, Ana L.; Almeida, Maria R.; Saraiva, Maria J.; Pinho e Melo, Teresa M. V. D.; Brito, Rui M. M.

  • Fexinidazole CAS# 59729-37-2 非昔硝唑

    Fexinidazole, also known as Hoe-239, antiparasitic agent potentially for the treatment of trypanosomiasis and leishmaniasis. It has activity against Trypanosoma cruzi, Tritrichomonas foetus, Trichomon...
    By: Samant, Bhupesh S.; et alBioorganic & Medicinal Chemistry Letters (2011), 21(3), 1015-1018

  • Binimetinib CAS# 606143-89-9 贝美替尼

    Binimetinib, also known as MEK162 (ARRY-162), is an oral, highly selective MEK inhibitor. In preclinical studies, MEK162 showed significant antitumor activities in cell lines and animal models. MEK162...
    Anon. Process for the preparation of 5-((4-bromo-2-fluorophenyl)amino)-4-fluoro-1-methyl-1H-benz[d]imidazole-6-carboxylic acid. IP.com Journal. Volume 15. Issue 12B. Pages 1pp.Journal; Patent. (2015).

  • Vigabatrin CAS# 60643-86-9 氨己烯酸

    Vigabatrin, also known as gamma-vinyl-GABA, is an antiepileptic drug that inhibits the breakdown of γ-aminobutyric acid (GABA) by acting as a suicide inhibitor of GABA transaminase (GABA-T). It is a s...
    Deleris, G.; Dunogues, J.; Gadras, A. Direct regiospecific allylic amination via silicon induced pericyclic reactions. A novel synthesis of gamma vinyl GABA. Tetrahedron. Volume 44. Issue 13. Pages 4243-58. 1988.

  • Apremilast CAS# 608141-41-9 阿普斯特

    Apremilast, also known as CC-10004, is a thalidomide analog and is an orally available small molecule inhibitor of phosphodiesterase 4 (PDE4). Apremilast specifically inhibits PDE4 and inhibits sponta...
    Syu, Jin-Fong; Gopula, Balraj; Jian, Jia-Hong; Li, Wei-Sian; Kuo, Ting-Shen; Wu, Ping-Yu; Henschke, Julian P.; Hsieh, Meng-Chi; Tsai, Ming-Kang; Wu, Hsyueh-Liang. Asymmetric Synthesis of β-Aryl β-Imido Sulfones Using Rhodium Catalysts with Chiral Diene Ligands: Synthesis of Apremilast. Organic Letters. Volume 21. Issue 12. Pages 4614-4618. Journal; Online Computer File. (2019).

  • Triheptanoin CAS# 620-67-7 三庚酸甘油酯

    Triheptanoin, a medium-chain triglyceride composed of three heptanoic acid chains, has demonstrated significant preclinical bioactivity as an anaplerotic substrate capable of replenishing tricarboxyli...
    Catalyst-controlled polycondensation of glycerol with diacyl chlorides: linear polyesters from a trifunctional monomerBy: Slavko, Ekaterina; et alChemical Science (2017), 8(10), 7106-7111

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