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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.
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合成工艺路线中心

  • Tafenoquine CAS# 106635-80-7 他非诺喹

    Tafenoquine, also known as WR-238605, is an oral active antimalaria drug that is being investigated as a potential treatment for malaria, as well as for malaria prevention. Tafenoquine Shows Activity ...
    Reference: Blumbergs, Peter; LaMontagne, Maurice P. 4-Methyl-5-[(un)substituted phenoxy]-2,6-dimethoxy-8-(aminoalkylamino)quinolones. Assignee United States Dept. of the Army, USA. US 4617394. (1986).

  • Cevimeline Hydrochloride CAS# 107220-28-0 ((+/-)-顺式-2-甲基螺[1,3-氧硫杂环戊烷-5,3'-奎宁环]盐酸半水合物

    Cevimeline HCl is a cholinergic agonist that binds to muscarinic receptors. Muscarinic agonists in sufficient dosage can increase secretion of exocrine glands, such as salivary and sweat glands, and i...
    Kovi, Ravishanker; Kannapan, Jayaraman; Chowdari, Talluri Buhshaiah; Shah, Chirag Vasantlal. Process for the preparation of cis-2-methylspiro(1,3-oxathiolane-5-3')quinuclidine. Assignee Apicore, LLC, USA. 2011. US 20110301352

  • Gepotidacin CAS# 1075236-89-3

    Gepotidacin, also known as GSK-2140944, is a potent Type II DNA topoisomerase inhibitor. Gepotidacin is a novel antibacterial drug candidate. Gepotidacin Demonstrates Absence of Fluoroquinolone-Like A...
    Reductive Amination Bicarbonate Quench: Gas-Evolving Waste Stream Near-Miss InvestigationBy: Dixon, Frank; et alOrganic Process Research & Development (2020), 24(6), 1063-1067

  • Migalastat CAS# 108147-54-2 米加司他

    Migalastat is a potent inhibitor of glycolipid biosynthesis.
    Reference: Kim, Jin-Seok; Lee, Yong-Taek; Lee, Kun-Hee; Myeong, In-Soo; Kang, Jong-Cheol; Jung, Changyoung; Park, Seok-Hwi; Ham, Won-Hun. Stereoselective Chirality Extension of syn,anti- and syn,syn-Oxazine and Stereochemical Analysis of Chiral 1,3-Oxazines: Stereoselective Total Syntheses of (+)-1-Deoxygalactonojirimycin and (-)-1-Deoxygulonojirimycin. Journal of Organic Chemistry. Volume 81. Issue 17. Pages 7432-7438. Journal; Online Computer File. (2016).

  • Teriflunomide CAS# 108605-62-5 特立氟胺

    Teriflunomide, aslo known as A77 1726, is the active metabolite of leflunomide. Teriflunomide is an immunomodulatory drug inhibiting pyrimidine de novo synthesis by blocking the enzyme dihydroorotate ...
    Subramaniam, Palaniraja; Ramasubbu, Chandrasekaran; Athiramu, Selvaraj. Exploiting intramolecular hydrogen bonding for the highly (Z)-selective & metal free synthesis of amide substituted β-aminoenones. Green Chemistry. Volume 19. Issue 11. Pages 2541-2545. Journal; Online Computer File. (2017).

  • Lanreotide (acetate) CAS# 108736-35-2 / 127984-74-1 兰瑞肽

    Lanreotide is a a synthetic cyclic octapeptide analogue of somatostatin. Lanreotide inhibits the secretion of growth hormone (GH) by binding to pituitary somatostatin receptors, and may inhibit the re...
    Gu, Hanhua; Zhou, Tianqiong. Process for preparation of lanreotide by combination of solid and liquid phase peptide synthesis methods. Assignee Hangzhou Huajin Pharmaceutical Co., Ltd., Peop. Rep. China. CN 104497130. (2015).

  • Glasdegib CAS# 1095173-27-5 格拉德吉

    Glasdegib, also known as PF-04449913, is an orally bioavailable small-molecule inhibitor of the Hedgehog (Hh) signaling pathway with potential antineoplastic activity. Hedgehog inhibitor PF-04449913 a...
    Peng, Zhihui; Wong, John W.; Hansen, Eric C.; Puchlopek-Dermenci, Angela L. A.; Clarke, Hugh J. Development of a Concise, Asymmetric Synthesis of a Smoothened Receptor (SMO) Inhibitor: Enzymatic Transamination of a 4-Piperidinone with Dynamic Kinetic Resolution. Hugh J. Organic Letters. Volume 16. Issue 3. Pages 860-863. Journal; Online Computer File. (2014).

  • Tovorafenib CAS# 1096708-71-2 6-氨基-5-氯-N-[(1R)-1-[5-[[[5-氯-4-(三氟甲基)-2-吡啶基]氨基]羰基]-2-噻唑基]乙基]-4-嘧啶甲酰胺

    Tovorafenib is a potent, oral type II RAF kinase inhibitor that in biochemical assays inhibits mutant BRAF V600E, wild-type BRAF and CRAF with low-nanomolar IC₅₀ values (≈7.1, 10.1 and 0.7 nM, respect...
    New drugs on the pharmaceutical market containing fluorine and residues of tailor-made amino acidsBy: Han, Jianlin; et alUkrains'kii Khimichnii Zhurnal (Ukrainian Edition) (2024), 90(9), 31-56

  • Aprocitentan CAS# 1103522-45-7 N-[5-(4-溴苯基)-6-[2-[(5-溴-2-嘧啶基)氧基]乙氧基]-4-嘧啶基]氨基磺酰胺

    Aprocitentan, also known as ACT-132577, is an endothelin receptor antagonist and an pharmacologically active metabolite of macitentan . Aprocitentan antagonized the specific binding of ET-1 on membr...
    The Discovery of N-[5-(4-Bromophenyl)-6-[2-[(5-bromo-2-pyrimidinyl)oxy]ethoxy]-4-pyrimidinyl]-N'-propylsulfamide (Macitentan), an Orally Active, Potent Dual Endothelin Receptor AntagonistBy: Bolli, Martin H.; et alJournal of Medicinal Chemistry (2012), 55(17), 7849-7861

  • Entrectinib CAS# 1108743-60-7 恩曲替尼

    Entrectinib, also known as RXDX-101 and NMS-E628, is an oral small molecule inhibitor of TrkA, TrkB and TrkC, as well as ROS1 and ALK, with high potency and selectivity. RXDX-101 has demonstrated pote...
    Reference: Menichincheri, Maria; Ardini, Elena; Magnaghi, Paola; Avanzi, Nilla; Banfi, Patrizia; Bossi, Roberto; Buffa, Laura; Canevari, Giulia; Ceriani, Lucio; Colombo, Maristella; Corti, Luca; Donati, Daniele; Fasolini, Marina; Felder, Eduard; Fiorelli, Claudio; Fiorentini, Francesco; Galvani, Arturo; Isacchi, Antonella; Borgia, Andrea Lombardi; Marchionni, Chiara; Nesi, Marcella; Orrenius, Christian; Panzeri, Achille; Pesenti, Enrico; Rusconi, Luisa; Saccardo, Maria Beatrice; Vanotti, Ermes; Perrone, Ettore; Orsini, Paolo. Discovery of Entrectinib: A New 3-Aminoindazole As a Potent Anaplastic Lymphoma Kinase (ALK), c-ros Oncogene 1 Kinase (ROS1), and Pan-Tropomyosin Receptor Kinases (Pan-TRKs) inhibitor. Journal of Medicinal Chemistry. Volume 59. Issue 7. Pages 3392-3408. Journal; Online Computer File. (2016).

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