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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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合成工艺路线中心

  • Atomoxetine CAS# 83015-26-3 托莫西汀

    Atomoxetine is a selective inhibitor of noradrenaline reuptake; atomoxetine was originally called tomoxetine but changed to avoid any potential confusion with tamoxifen that might lead to errors in di...
    Wickens, Zachary K.; Skakuj, Kacper; Morandi, Bill; Grubbs, Robert H. Catalyst-Controlled Wacker-Type Oxidation: Facile Access to Functionalized Aldehydes. Journal of the American Chemical Society. Arnold and Mabel Beckman Laboratory of Chemical Synthesis, Division of Chemistry and Chemical Engineering. California Institute of Technology. Pasadena, USA 91125. Volume 136. Issue 3. Pages 890-893. 2014

  • Elagolix sodium CAS# 832720-36-2 恶拉戈利钠

    Elagolix, also known as NBI56418 and ABT-620, is a Gonadotropin-Releasing Hormone (GnRH) Antagonist. Elagolix inhibits gonadatropin releasing hormone (GnRH) receptors in the pituitary gland and ultima...
    Reference: Chen, Chen; Wu, Dongpei; Guo, Zhiqiang; Xie, Qiu; Reinhart, Greg J.; Madan, Ajay; Wen, Jenny; Chen, Takung; Huang, Charles Q.; Chen, Mi; Chen, Yongsheng; Tucci, Fabio C.; Rowbottom, Martin; Pontillo, Joseph; Zhu, Yun-Fei; Wade, Warren; Saunders, John; Bozigian, Haig; Struthers, R. Scott. Discovery of Sodium R-(+)-4-{2-[5-(2-Fluoro-3-methoxyphenyl)-3-(2-fluoro-6-[trifluoromethyl]benzyl)-4-methyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl]-1-phenylethylamino}butyrate (Elagolix), a Potent and Orally Available Nonpeptide Antagonist of the Human Gonadotropin-Releasing Hormone Receptor. Journal of Medicinal Chemistry. Volume 51. Issue 23. Pages 7478-7485. Journal. (2008).

  • Gepirone CAS# 83928-76-1 吉哌隆

    Gepirone is a selective 5-HT(1A) agonist that significantly reduces depression. Gepirone is a drug of the azapirone group which is a 5-HT1A receptor agonist belonging to the buspirone family. Gepirone...
    Improved synthesis method for gepironeBy: Ye, Guangming; et alDier Junyi Daxue Xuebao (2005), 26(2), 223-224

  • Canagliflozin CAS# 842133-18-0 卡格列净

    Canagliflozin (INN, trade name Invokana) is a drug for the treatment of type 2 diabetes. It was developed by Mitsubishi Tanabe Pharma and is marketed under license by Janssen, a division of Johnson & ...
    Nomura, Sumihiro; Sakamaki, Shigeki; Hongu, Mitsuya; Kawanishi, Eiji; Koga, Yuichi; Sakamoto, Toshiaki; Yamamoto, Yasuo; Ueta, Kiichiro; Kimata, Hirotaka; Nakayama, Keiko; Tsuda-Tsukimoto, Minoru. Discovery of Canagliflozin, a Novel C-Glucoside with Thiophene Ring, as Sodium-Dependent Glucose Co-transporter 2 Inhibitor for the Treatment of Type 2 Diabetes Mellitus. Journal of Medicinal Chemistry. Volume 53. Issue 17. Pages 6355-6360. Journal. (2010).

  • Bedaquiline CAS# 843663-66-1 贝达喹啉

    Bedaquiline, also known as TMC207 and R207910, is a diarylquinoline anti-tuberculosis drug, which was discovered by a team led by Koen Andries at Janssen Pharmaceutica. Bedaquiline blocks the proton p...
    Saga, Yutaka; Motoki, Rie; Makino, Sae; Shimizu, Yohei; Kanai, Motomu; Shibasaki, Masakatsu. Catalytic Asymmetric Synthesis of R207910. Journal of the American Chemical Society. Volume 132. Issue 23. Pages 7905-7907. Journal. (2010).

  • Cabozantinib CAS# 849217-68-1 卡博替尼

    Cabozantinib, also known as XL-184 or BMS-907351, is an orally bioavailable, small molecule receptor tyrosine kinase (RTK) inhibitor with potential antineoplastic activity. Cabozantinib strongly binds...
    Laus, Gerhard; Schreiner, Erwin; Nerdinger, Sven; Kahlenberg, Volker; Wurst, Klaus; Vergeiner, Stefan; Schottenberger, Herwig. Crystal structures of intermediates in a new synthesis of antitumor drug cabozantinib. Heterocycles. Volume 93. Issue 1, Spec. Issue. Pages 323-332. Journal; Online Computer File. (2016).

  • Afatinib CAS# 850140-72-6 阿法蒂尼(BIBW2992)

    Afatinib, also know as BIBW 2992, is an orally bioavailable dual receptor tyrosine kinase (RTK) inhibitor with potential antineoplastic activity. EGFR/HER2 tyrosine kinase inhibitor BIBW 2992 irrevers...
    Kovacevic, Tatjana; Mesic, Milan; Avdagic, Amir; Zegarac, Miroslav. An alternative synthesis of the non-small cell lung carcinoma drug afatinib. Tetrahedron Letters. Volume 59. Issue 47. Pages 4180-4182. Journal; Online Computer File. (2018).

  • Alogliptin CAS# 850649-61-5 阿格列汀

    Alogliptin is a DPP-4 inhibitor used for the treatment of Type 2 diabetes. Like other members of the gliptin class, it causes little or no weight gain, exhibits relatively little risk of causing hypog...
    Ji, Jianjian; Chen, Caiyou; Cai, Jiayu; Wang, Xinrui; Zhang, Kai; Shi, Liyang; Lv, Hui; Zhang, Xumu. Highly enantioselective synthesis of non-natural aliphatic α-amino acids via asymmetric hydrogenation. Organic & Biomolecular Chemistry. Volume 13. Issue 28. Pages 7624-7627. Journal; Online Computer File. (2015).

  • Seladelpar CAS# 851528-79-5 司拉德帕

    Seladelpar is a highly selective agonist of the peroxisome proliferator-activated receptor delta (PPARδ) (human PPARδ EC₅₀ ≈ 2 nM; >750-fold and >2,500-fold selectivity vs PPARα/γ) in cell assays. In...
    Patent#: WO2005042478

  • Samidorphan CAS# 852626-89-2

    Samidorphan, also known as ALKS-33 and RDC-0313, is an opioid modulator. In preclinical studies, Samidorphan demonstrated potent and selective antagonism at the μ-opioid receptor (MOR) with a reporte...
    Patent#: WO2012005795

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