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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.
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合成工艺路线中心

  • Leniolisib CAS# 1354690-24-6 (S)-1-(3-((6-(6-甲氧基-5-(三氟甲基)吡啶-3-基)-5,6,7,8-四氢吡啶并[4,3-D]嘧啶-4-基)氨基)吡咯烷-1-基)丙-1-酮

    Leniolisib, also known CDZ173, is a potent and selective phosphoinositide 3-kinase inhibitor (PI3Kδ inhibitor), which means it blocks a form of the protein called phosphoinositide 3-kinase delta (PI3...
    Discovery of CDZ173 (Leniolisib), Representing a Structurally Novel Class of PI3K Delta-Selective InhibitorsBy: Hoegenauer, Klemens; et alACS Medicinal Chemistry Letters (2017), 8(9), 975-980

  • Vaborbactam CAS# 1360457-46-0 法硼巴坦

    Vaborbactam, also known as RPX7009, is a potent and selective beta-lactamase inhibitor. Vaborbactam shows broad-spectrum inhibitor, notably restoring the activity of carbapenems against KPC-producing ...
    Reference: Hecker, Scott J.; Reddy, K. Raja; Totrov, Maxim; Hirst, Gavin C.; Lomovskaya, Olga; Griffith, David C.; King, Paula; Tsivkovski, Ruslan; Sun, Dongxu; Sabet, Mojgan; Tarazi, Ziad; Clifton, Matthew C.; Atkins, Kateri; Raymond, Amy; Potts, Kristy T.; Abendroth, Jan; Boyer, Serge H.; Loutit, Jeffrey S.; Morgan, Elizabeth E.; Durso, Stephanie; Dudley, Michael N. Discovery of a Cyclic Boronic Acid β-Lactamase Inhibitor (RPX7009) with Utility vs Class A Serine Carbapenemases. Journal of Medicinal Chemistry. Volume 58. Issue 9. Pages 3682-3692. Journal. (2015)

  • Gozetotide CAS# 1366302-52-4

    PSMA-11 (HBED-CC) is a small-molecule ligand designed for targeting prostate-specific membrane antigen (PSMA) and serves as a chelator for radiolabeling with ^68Ga. In preclinical binding studies, PSM...
    Synthesis of HBED-CC-tris(tert-butyl ester) using a solid phase and a microwave reactorBy: Jerzyk, K.; et alTetrahedron (2021), 84, 132018

  • Lemborexant CAS# 1369764-02-2 莱博雷生

    Lemborexant (INN) (code name E-2006, brand name Dayvigo) is a dual antagonist of the orexin OX1 and OX2 receptors which is under development by Eisai for the treatment of insomnia. Lemborexant was app...
    Yoshida, Yu; Naoe, Yoshimitsu; Terauchi, Taro; Ozaki, Fumihiro; Doko, Takashi; Takemura, Ayumi; Tanaka, Toshiaki; Sorimachi, Keiichi; Beuckmann, Carsten T.; Suzuki, Michiyuki; Ueno, Takashi; Ozaki, Shunsuke; Yonaga, Masahiro. Discovery of (1R,2S)-2-{[(2,4-Dimethylpyrimidin-5-yl)oxy]methyl}-2-(3-fluorophenyl)-N-(5-fluoropyridin-2-yl)cyclopropanecarboxamide (E2006): A Potent and Efficacious Oral Orexin Receptor Antagonist. Journal of Medicinal Chemistry. Volume 58. Issue 11. Pages 4648-4664. Journal. (2015).

  • Lotilaner CAS# 1369852-71-0

    Lotilaner is an isoxazoline ectoparasiticide that acts as a potent inhibitor of γ-aminobutyric acid (GABA)-gated chloride channels and glutamate-gated chloride channels in arthropods. In vitro studies...
    Process for the preparation of (S)-3-methyl-N-(2-oxo-2-((2, 2,2-trifluoroethyl) amino)ethyl)-5-(5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-4,5-dihydroisoxazol-3-yl) thiophene-2-carboxamideBy: AnonymousIP.com Journal (2024), 24(6B), 1-6

  • Elbasvir CAS# 1370468-36-2 依巴司韦

    Elbasvir, also known as MK-8742, is a HCV NS5A inhibitor, which is currently in phase 2b clinical trials as part of an all-oral, interferon-free regimen for the treatment of HCV infection. The NS5A pr...
    Coburn, Craig A.; Meinke, Peter T.; Chang, Wei; Fandozzi, Christine M.; Graham, Donald J.; Hu, Bin; Huang, Qian; Kargman, Stacia; Kozlowski, Joseph; Liu, Rong; McCauley, John A.; Nomeir, Amin A.; Soll, Richard M.; Vacca, Joseph P.; Wang, Dahai; Wu, Hao; Zhong, Bin; Olsen, David B.; Ludmerer, Steven W. Discovery of MK-8742: An HCV NS5A inhibitor with broad genotype activity. ChemMedChem. Volume 8. Issue 12. Pages 1930-1940. Journal. (2013).

  • Ensartinib CAS# 1370651-20-9 恩沙替尼

    Ensartinib, also known as X-396, is an orally available small molecule inhibitor of the receptor tyrosine kinase anaplastic lymphoma kinase (ALK) with potential antineoplastic activity. Upon oral admi...
    Patent#: WO2012048259

  • Ubrogepant CAS# 1374248-77-7 乌布吉泮

    Ubrogepant, also known as MK-1602, is a potent and selective oral calcitonin gene-related peptide (CGRP) receptor antagonist. Ubrogepant, sold under the trade name Ubrelvy, is a medication used for th...
    Belyk, Kevin M.; Cleator, Edward; Kuo, Shen-Chun; Maligres, Peter Emmanuel; Xiang, Bangping; Yasuda, Nobuyoshi; Yin, Jianguo. Process for preparing pyrrolo[2,3-b]pyridine derivatives as CGRP receptor antagonists. Assignee Merck Sharp & Dohme Corp., USA. 2013. WO 2013138418.

  • Atogepant CAS# 1374248-81-3

    Atogepant, an oral calcitonin gene–related peptide (CGRP) receptor antagonist, demonstrated potent preclinical bioactivity with high selectivity for the human CGRP receptor. In vitro, it inhibited CGR...
    Patent: WO2024150250

  • Trilaciclib CAS# 1374743-00-6

    Trilaciclib (G1T28) is a potent, selective, reversible cyclin-dependent kinase 4/6 (CDK4/6) inhibitor developed for myelopreservation. In preclinical biochemical assays, it inhibited CDK4/cyclin D1 an...
    Synthesis of N-(heteroaryl)-pyrrolo[3,2-d]pyrimidin-2-aminesAssignee: G1 Therapeutics, Inc.Inventors: Smith, Alexander; et alWorld Intellectual Property OrganizationPatent#WO2018005865

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