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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

  • Avobenzone CAS# 70356-09-1 阿伏苯宗

    Avobenzone is a dibenzoylmethane compound commonly found in sunscreens and can photoisomerize after exposure to near-ultraviolet light. At equilibrium, Avobenzone exists as a chelated enol characteriz...
    Sun, Dong-Wei; Jiang, Min; Liu, Jin-Tao. Novel Bifunctionalization of Activated Methylene: Base-Promoted Trifluoromethylthiolation of β-Diketones with Trifluoromethanesulfinyl Chloride. Chemistry - A European Journal. Key Laboratory of Organofluorine Chemistry, Shanghai Institute of, Organic Chemistry. University of Chinese Academy of Science, Chinese Academy of Science. Shanghai, Peop. Rep. China 200032. Volume 25. Issue 46. Pages 10797-10802. 2019

  • Pimavanserin CAS# 706779-91-1 2-胺基-5-(4-硝基苯磺酰)-噻唑

    Pimavanserin, also known as ACP-103, is an inverse agonist on the serotonin receptor subtype 5-HT2A, with 40x selectivity over 5-HT2C, and no significant affinity or activity at 5-HT2B or dopamine rec...
    Reference: Thygesen, Mikkel; Schlienger, Nathalie; Tolf, Bo-Ragnar; Blatter, Fritz; Berghausen, Jorg. Process for preparation of salts of N-(4-fluorobenzyl)-N-(1-methylpiperidin-4-yl)-N'-(4-(2-methylpropyloxy)phenylmethyl)carbamide. WO 2006036874. (Assignee ACADIA Pharmaceuticals Inc., USA)

  • Elacestrant CAS# 722533-56-4 艾拉司群

    Elacestrant, also known as RAD1901, is an orally available, selective estrogen receptor degrader (SERD) and selective estrogen receptor modulator (SERM). Elacestrant exhibits potent in vitro bioactivi...
    Patent#: WO2004058682

  • Methylnaltrexone bromide CAS# 73232-52-7 溴甲纳曲酮

    Methylnaltrexone, used in form of methylnaltrexone bromide (INN, USAN, BAN), is one of the newer agents of peripherally-acting μ-opioid antagonists that act to reverse some of the side effects of opio...
    Meng, Wenxue; Long, Daobing; Xiong, Dewang. Preparation method of methylnaltrexone bromide and intermediate thereof. Assignee Chongqing Landtower Pharmaceutical Co., Ltd., Peop. Rep. China. CN 107021978. (2017).

  • Elamipretide CAS# 736992-21-5 D-精氨酰-2,6-二甲基-L-酪氨酰-L-赖氨酰-L-苯丙氨酰胺

    Elamipretide, also known as MTP 131, is a mitochondria-targeted peptide antioxidant. Elamipretide decreases inflammation and protect against a variety of neurological illnesses. Elamipretide (SS-31)...
    Patent#: WO2015100376

  • Relugolix CAS# 737789-87-6 瑞卢戈利

    Relugolix, also known as TAK-385, is a luteinizing hormone-releasing hormone (LH-RH) receptor antagonist administered orally. Relugolix is a gonadotropin releasing hormone (GnRH) receptor antagonist t...
    Discovery of 1-{4-[1-(2,6-Difluorobenzyl)-5-[(dimethylamino)methyl]-3-(6-methoxypyridazin-3-yl)-2,4-dioxo-1,2,3,4-tetrahydrothieno[2,3-d]pyrimidin-6-yl]phenyl}-3-methoxyurea (TAK-385) as a Potent, Orally Active, Non-Peptide Antagonist of the Human Gonadotropin-Releasing Hormone ReceptorBy: Miwa, Kazuhiro; et alJournal of Medicinal Chemistry (2011), 54(14), 4998-5012

  • Bempedoic acid CAS# 738606-46-7 贝派地酸

    Bempedoic acid, also known as ESP-55016 and ETC-1002, is an orally available, once-daily LDL-C lowering small molecule designed to lower elevated levels of LDL-C and to avoid side effects associated w...
    Synthesis of Bempedoic Acid through Electrochemical Decarboxylation of Dialkylated Malonic AcidBy: Xu, Zhimin; et alSynthesis (2021), 53(19), 3608-3612

  • Bempedoic Acid CAS# 738606-46-7 贝派地酸

    Bempedoic acid, also known as ESP-55016 and ETC-1002, is an orally available, once-daily LDL-C lowering small molecule designed to lower elevated levels of LDL-C and to avoid side effects associated w...

  • Cilostazol CAS# 73963-72-1 西洛他唑

    Cilostazol is a quinolinone-derivative medication used in the alleviation of the symptom of claudication in individuals with peripheral vascular disease. Cilostazol is a phosphodiesterase inhibitor wi...
    Chandgude, Ajay L.; Doemling, Alexander. Convergent Three-Component Tetrazole Synthesis. European Journal of Organic Chemistry. Department of Drug Design. University of Groningen. Groningen, Neth. 9713 AV. Volume 2016. Issue 14.Pages 2383-2387. 2016

  • Argatroban CAS# 74863-84-6 阿加曲班(MCI-9038)

    Argatroban is an anticoagulant that is a direct thrombin inhibitor. Argatroban was approved in 2000 for prophylaxis or treatment of thrombosis in patients with heparin-induced thrombocytopenia (HIT). ...
    Libralon, Giovanna; Nicole, Andrea; Zanon, Jacopo. Method for the preparation of argatroban monohydrate. Assignee Lundbeck Pharmaceuticals Italy S.p.A.. 2008.

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