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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

  • Meropenem CAS# 96036-03-2 美罗培南

    Meropenem is an ultra-broad spectrum injectable antibiotic used to treat a wide variety of infections, including meningitis and pneumonia. It is a beta-lactam and belongs to the subgroup of carbapenem...
    Reference: Nadenik, Peter; Storm, Ole; Kremminger, Peter. Meropenem intermediate in crystalline form. WO 2005118586. (Assignee Sandoz AG, Switz)

  • Daprodustat CAS# 960539-70-2 达普司他

    Daprodustat, also known as GSK1278863, is a novel HIF-prolyl hydroxylase inhibitor. Hypoxia inducible factor (HIF) stabilization by HIF-prolyl hydroxylase (PHD) inhibitors may improve ischemic condit...
    Novel and Cost-Effective Manufacturing Process Development of DaprodustatBy: Manda, Amarendhar; et alOrganic Process Research & Development (2025), 29(3), 953-963

  • Estradiol valerate CAS# 979-32-8 戊酸雌二醇


    Estradiol valerate is a synthetic ester, specifically the 17-pentanoyl ester, of the natural estrogen, 17β-estradiol. It was introduced in the 1950s, and along with estradiol benzoate and estradiol cypionate, has since become one of the most widely used esters of estradiol. (Source: http://en.wikipedia.org/wiki/Estradiol_valerate).

  • Rotigotine CAS# 99755-59-6 罗替高汀

    Rotigotine is a non-selective dopamine receptor agonist with preference for D3 receptors over D2 and D1. As such, it is an effective anti-Parkinsonian agent. Racemic rotigotine is about 50 times as po...
    Webster, Robert; Boyer, Alistair; Fleming, Matthew J.; Lautens, Mark. Practical Asymmetric Synthesis of Bioactive Aminotetralins from a Racemic Precursor Using a Regiodivergent Resolution. Organic Letters. Volume 12. Issue 23. Pages 5418-5421. 2010.

  • Adibelivir CAS# 2305750-23-4

    Adibelivir [IM-250] is a potent HSV-1 helicase primase inhibitor. Therapy of primary HSV infections with IM-250 not only reduces the duration of disease symptoms or time to healing but also prevents ...
    Patent#: WO2019068817

  • Aficamten CAS# 2364554-48-1

    Aficamten (CK-274) is a selective, reversible cardiac myosin inhibitor developed for hypertrophic cardiomyopathy (HCM). In vitro, aficamten inhibits human β-cardiac myosin ATPase activity with low-nan...
    Chuang, Chihyuan ; Collibee, Scott ; Ashcraft, Luke; Wang, Wenyue; Vander Wal, Mark; Wang, Xiaolin; Hwee, Darren T.; Wu, Yangsong; Wang, Jingying; Chin, Eva R.; Cremin, Peadar; Zamora, Jeanelle; Hartman, James; Schaletzky, Julia; Wehri, Eddie; Robertson, Laura A.; Malik, Fady I.; Morgan, Bradley P. Discovery of Aficamten (CK-274), a Next-Generation Cardiac Myosin Inhibitor for the Treatment of Hypertrophic Cardiomyopathy. Journal of Medicinal Chemistry (2021), 64(19), 14142-14152.

  • Gadopiclenol CAS# 311772-46-0

    Gadopiclenol is a next-generation, macrocyclic, gadolinium-based contrast agent (GBCA) with high relaxivity designed for MRI imaging. In preclinical studies, it exhibited approximately twice the r1 re...
    Gadolinium bearing pcta-based contrast agentsInventors: Napolitano, Roberta; et alWorld Intellectual Property OrganizationPatent Number# WO2020030618

  • Telavancin CAS# 372151-71-8 特拉万星

    Telavancin a semisynthetic lipoglycopeptide vancomycin-derivative and antimicrobial agent developed by Theravance for overcoming resistant Gram-positive bacterial infections, specifically methicillin-...
    Leadbetter, Michael R.; Adams, Stacy M.; Bazzini, Bettina; Fatheree, Paul R.; Karr, Dane E.; Krause, Kevin M.; Lam, Bernice M. T.; Linsell, Martin S.; Nodwell, Matthew B.; Pace, John L.; Quast, Kelly; Shaw, Jeng-Pyng; Soriano, Elizabeth; Trapp, Sean G.; Villena, Jenny D.; Wu, Terry X.; Christensen, Burton G.; Judice, J. Kevin. Hydrophobic vancomycin derivatives with improved ADME properties: Discovery of telavancin (TD-6424). Journal of Antibiotics. Volume 57. Issue 5. Pages 326-336. 2004.

  • Doxribtimine CAS# 50-89-5 beta-胸苷

    Doxribtimine (JBI-778) shows sub-micromolar inhibitory activity against PRMT5 in biochemical assays (IC50 ~5–15 nM) and potently suppresses PRMT5-dependent symmetric dimethyl-arginine (SDMA) in cell s...
    Development of hydrophilic photolabile hydroxyl protecting groupsBy: Yang, Haishen; et alPhotochemical & Photobiological Sciences (2012), 11(3), 514-517

  • Adrenochrome CAS# 54-06-8 肾上腺色素

    Adrenochrome is an oxidation product of epinephrine (adrenaline), and although it has been studied for decades, its bioactivity remains poorly characterized and controversial. Early research suggested...
    Amyloid Peptide Nanofibrils Promote Efficient Neurotransmitter Oxidation and Serve as Scaffolds for Melanin ProductionBy: Kim, Inhye; et alAngewandte Chemie, International Edition (2025), 64(44), e202510234

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