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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

  • Sapropterin CAS# 62989-33-7 / 69056-38-8 沙丙蝶呤

    Sapropterin, also known as Tetrahydrobiopterin (BH4, THB, trade name Kuvan) or sapropterin (INN) is a naturally occurring essential cofactor of the three aromatic amino acid hydroxylase enzymes, used ...
    Lyudnikova, T. A.; Dashina, O. A.; Telegina, T. A.; Kritsky, M. S. Investigation of the photochemical properties of biopterin and its reduced forms. Applied Biochemistry and Microbiology. Volume 45. Issue 1. Pages 104-109. 2009.

  • Imipenem CAS# 64221-86-9 亚胺培南

    Imipenem is as emisynthetic thienamycin that has a wide spectrum of antibacterial activity against gram-negative and gram-positive aerobic and anaerobic bacteria, including many multiresistant strains...
    Reference: Qin, Yun; Bai, Zhiquan; Liu, Xicheng; Wu, Jianjun; Tang, Hong. A process for preparing imipenem and its intermediates. Assignee Chongqing Tiandi Pharmaceutical Co., Ltd., Peop. Rep. China. CN 108623598. (2018).

  • Asenapine CAS# 65576-45-6 阿塞那平

    Asenapine, also known as Org 5222 and HSDB 8061, shows high affinity (pKi) for numerous receptors, including the serotonin 5-HT1A (8.6), 5-HT1B (8.4), 5-HT2A (10.2), 5-HT2B (9.8), 5-HT2C (10.5), 5-HT5...
    Synthesis of asenapine; Zhang, Xiao-ying; Zheng, Guo-jun Huaxue Shiji Volume 33 Issue 12 Pages 1135-1137 Journal 2011

  • Dienogest CAS# 65928-58-7 地诺孕素

    Dienogest is an orally active synthetic progesterone (or progestin). It is available for use as an oral contraceptive in combination with ethinylestradiol. It has antiandrogenic activity and as a resu...
    Liang, Yong; Chen, Bo; Wang, Shaojie. Synthesis of dienogest. Shenyang Yaoke Daxue Xuebao. Volume 28. Issue 10. Pages 788-790. Journal. (2011).

  • Motixafortide CAS# 664334-36-5

    Motixafortide, also known as BL-8040, BKT140 and TF 14016, is an orally bioavailable inhibitor of CXC Chemokine Receptor 4 (CXCR4) with potential antineoplastic activity. CXCR4 antagonist BKT140 selec...
    PET of tumor CXCR4 expression with 4-18F-T140By: Jacobson, Orit; et alJournal of Nuclear Medicine (2010), 51(11), 1796-1804

  • Acoltremon CAS# 68489-09-8 凉味剂WS-12

    Acoltremon (WS-12) is a potent and selective TRPM8 agonist, demonstrating an EC₅₀ of approximately 39–193 nM, which is significantly more potent than menthol (EC₅₀ ≈ 196 µM) . In preclinical studies, ...
    Preparation of key intermediate menthyl formic acid of WS series cooling agentAssignee: Jiangsu Hongbang Chemical Technology Co., Ltd.Inventors: Du, Dengtao; et alChinaPatent#CN117945886

  • Triclabendazole CAS# 68786-66-3 三氯苯达唑

    Triclabendazole is an anthelmintic and fasciolicidal, binding to beta-tubulin and preventing the polymerization of the microtubules of which they are part. Studies in vitro and/or in infected animals ...
    Iddon, Brian; Kutschy, Peter; Robinson, Andrew G.; Suschitzky, Hans; Kramer, Walter; Neugebauer, Franz A. 2H-Benzimidazoles (isobenzimidazoles). Part 7. A new route to triclabendazole [5-chloro-6-(2,3-dichlorophenoxy)-2-methylthio-1H-benzimidazole] and congeneric benzimidazoles. Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), Issue 22, Pages 3129-34, 1992.

  • Ceftolozane CAS# 689293-68-3 5-氨基-2-{(6R,7R)-7-(2Z)-2-(5-氨基-1,2,4-噻二唑-3-基)-2-(1-羧基-1-甲基氧基)亚胺乙酰胺-2-羧基-8-氧基-5-硫胺-1-氮基环4.2.0oct-2-烯-3-甲基甲基}-4-{(2-氨基乙基)氨基酰胺}-1-甲基-1H-吡氮唑-2-铀

    Ceftolozane, also known as FR-264,205 and CXA-101; is an antibiotic drug from the cephalosporin family, approved for the treatment of infections with gram-negative bacteria, or gram-positive bacteria....
    Fischer, Michael; Felzmann, Wolfgang. Process for preparing ceftolozane from 7-aminocephalosporanic acid (7-ACA). Assignee Sandoz AG, Switz. WO 2017042188. (2017).

  • Rifamycin CAS# 6998-60-3 利福霉素

    Rifamycin is a natural antibiotic which inhibits prokaryotic DNA-dependent RNA synthesis and protein synthesis, thereby blocking RNA-polymerase transcription initiation.
    Reference: Zhao, Deming; Li, Zhifa; Zhang, Yan; Li, Zhuo; Chen, Jianhua; Zhang, Yanying; Hu, Yahui. Preparation method of rifamycin S. Assignee Shenyang Antibiotics Factory, Peop. Rep. China. CN 105237548. (2016).

  • Trifluridine CAS# 70-00-8 曲氟尿苷

    Trifluridine (also called trifluorothymidine or TFT) is an anti-herpesvirus antiviral drug, used primarily on the eye. It was sold under the trade name, Viroptic, by Glaxo Wellcome, now merged into Gl...
    Reference: Fernandez-Lucas, Jesus; Fresco-Taboada, Alba; Acebal, Carmen; Mata, Isabel; Arroyo, Miguel. Applied Microbiology and Biotechnology. Enzymatic synthesis of nucleoside analogues using immobilized 2'-deoxyribosyltransferase from Lactobacillus reuteriVolume. 91. Issue 2. Pages 317-327. Journal; Online Computer File (2011)

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