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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

  • Everolimus CAS# 159351-69-6 依维莫司

    Everolimus, also known as RAD001, is a derivative of the natural macrocyclic lactone sirolimus with immunosuppressant and anti-angiogenic properties. In cells, everolimus binds to the immunophilin FK ...
    Polymer compositions containing a macrocyclic triene compound; Shulze, John E.; Betts, Ronald E.; Savage, Douglas R.; Assignee Sun Bow Co., Ltd., Bermuda; Sun Biomedical Ltd. 2003; Patent Information; Nov 06, 2003; WO 2003090684 A2

  • etripamil CAS# 1593673-23-4 艾曲帕米

    Etripamil is a potent, short‑acting L‑type calcium channel blocker that inhibits calcium influx and prolongs atrioventricular nodal refractory periods in vitro via Cav1.2/Cav1.3 channel blockade (elec...
    Das, Arijit; Mudgal, Shrikant Suresh; Patil, Chandrajeet Dattatraya; Sawant, Pratap Ramesh. Process for synthesis of Etripamil and use of Etripamil or its pharmaceutically acceptable salt for treatment of paroxysmal supraventricular tachycardia (2024).

  • Ulipristal CAS# 159811-51-5 乌利司他

    Ulipristal acetate, also known as CDB-2914, is a selective progesterone receptor modulator (SPRM) approved for contraception, and for uterine fibroid. As a SPRM, ulipristal acetate has partial agonist...
    Kim, Hyun K.; Rao, Pemmaraju Narasinha; Burdett, James E., Jr.; Acosta, Carmie Kirk. improved preparation of 17α-acetoxy-11β-(4-N,N-dimethylaminophenyl)-19-norpregna-4,9-diene-3,20-dione and its intermediates. Assignee United States Dept. of Health and Human Services, USA. WO 9630390. (1996).

  • Deucravacitinib CAS# 1609392-27-9

    Deucravacitinib (BMS-986165) is a selective, oral allosteric inhibitor of tyrosine kinase 2 (TYK2). Unlike JAK1/2/3 inhibitors, it binds the regulatory pseudokinase (JH2) domain of TYK2 with high affi...
    Highly Selective Inhibition of Tyrosine Kinase 2 (TYK2) for the Treatment of Autoimmune Diseases: Discovery of the Allosteric Inhibitor BMS-986165By: Wrobleski, Stephen T. ; et alJournal of Medicinal Chemistry (2019), 62(20), 8973-8995

  • Silodosin CAS# 160970-54-7 西洛多辛

    Silodosin is an α1-adrenoceptor antagonist approved for the symptomatic treatment of benign prostatic hyperplasia. It acts as an α1-adrenoceptor antagonist with high uroselectivity (selectivity for t...
    Yamaguchi, Toshiaki; Tsuchiya, Ikuo; Kikuchi, Ken; Yanagi, Takashi. Process for preparation of silodosin. Assignee Kissei Pharmaceutical Co., Ltd., Japan. WO 2006046499. (2006).

  • Bictegravir CAS# 1611493-60-7 比克替拉韦

    Bictegravir (GS-9883) is a potent second-generation HIV-1 integrase strand transfer inhibitor (INSTI) with strong activity in preclinical models. In vitro, it demonstrates low nanomolar inhibitory con...
    Three-step synthetic procedure to prepare dolutegravir, cabotegravir, and bictegravirBy: Wang, Xianheng; et alGreen Chemistry Letters and Reviews (2022), 15(2), 312-319

  • Dordaviprone CAS# 1616632-77-9 2,4,6,7,8,9-六氢-4-[(2-甲基苯基)甲基]-7-苄基咪唑并[1,2-a]吡啶并[3,4-e]嘧啶-5(1H)-酮

    Dordaviprone, also known as ONC-201 and TIC10, is a potent, orally active, and stable small molecule that transcriptionally induces TRAIL in a p53-independent manner and crosses the blood-brain barrie...
    Tandem copper catalyzed regioselective N-arylation-amidation: synthesis of angularly fused dihydroimidazoquinazolinones and the anticancer agent TIC10/ONC201By: Honnanayakanavar, Jyoti M.; et alOrganic & Biomolecular Chemistry (2021), 19(39), 8497-8501

  • Amprenavir CAS# 161814-49-9 安普那韦

    Amprenavir (original brand name Agenerase, GlaxoSmithKline) is a protease inhibitor used to treat HIV infection. The mechanism of action of amprenavir is as a HIV Protease Inhibitor and Cytochrome P45...
    Kim, B. Moon; Bae, Sung Jin; So, Soon Mog; Yoo, Hyun Tae; Chang, Sun Ki; Lee, Jung Hwan; Kang, JaeSung. Synthesis of a chiral aziridine derivative as a versatile intermediate for HIV protease inhibitors. Organic Letters. Volume 3. Issue 15. Pages 2349-2351. 2001.

  • Zoliflodacin CAS# 1620458-09-4 唑利氟达星

    Zoliflodacin, also known as AZD0914 and ETX0914, is a new spiropyrimidinetrione bacterial DNA gyrase/topoisomerase inhibitor with potent in vitro antibacterial activity against key Gram-positive (Sta...
    Discovery of Novel DNA Gyrase Inhibiting Spiropyrimidinetriones: Benzisoxazole Fusion with N-Linked Oxazolidinone Substituents Leading to a Clinical Candidate (ETX0914)By: Basarab, Gregory S.; et alJournal of Medicinal Chemistry (2015), 58(15), 6264-6282

  • Envonalkib CAS# 1621519-26-3

    Envonalkib (TQ-B3139) is a potent, orally bioavailable ALK tyrosine kinase inhibitor with demonstrated efficacy in both in vitro and in vivo models. In preclinical studies, it exhibited high potency a...
    Patent#: WO2017016514

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