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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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Vadadustat CAS# 1000025-07-9 伐度司他

Vadadustat is a small-molecule inhibitor of hypoxia-inducible factor (HIF) prolyl hydroxylase (PHD) enzymes, which regulate HIF stability. In vitro, vadadustat stabilizes HIF-α subunits, promoting tra...
Development of a Robust and Scalable Process for the Large-Scale Preparation of VadadustatBy: Lin, Biyue; et alOrganic Process Research & Development (2021), 25(4), 960-968

Sulopenem etzadroxil CAS# 1000296-70-7 硫培南酯

Sulopenem etzadroxil is a penem antibiotic agent. In vitro, the active moiety Sulopenem demonstrates strong bactericidal activity: MIC₅₀/₉₀ values against Enterobacterales of ~0.03/0.25 mg/L (or ≤0.5 ...
Patent#: WO2008001212

Enmetazobactam CAS# 1001404-83-6

Enmetazobactam, also known as AAI-101, is a novel β-lactam/β-lactamase inhibitor. AAI101 is similar in structure to tazobactam, with one important difference. AAI101 possesses a strategically placed...
Patent#: WO2015173378

AAI-101 CAS# 1001404-83-6

Enmetazobactam, also known as AAI-101, is a novel β-lactam/β-lactamase inhibitor. AAI101 is similar in structure to tazobactam, with one important difference. AAI101 possesses a strategically placed m...
1.1Solvents:Dichloromethane;15 - 20 min, 35 - 42 °C; 60 min, 40 - 42 °C; 15 min, 40 - 42 °C2.160 - 90 min, 0 - 5 °C; 30 min, 0 - 5 °C3.1Reagents:Sodium 2-ethylhexanoateSolvents:Ethanol;60 - 90 min, 20 - 25 °C; 30 min, 20 - 25 °C

Abrucomstat CAS# 100502-66-7 阿布鲁康司他

Abrucomstat is is an inhibitor of the enzyme methyl coenzyme M reductase (MCR). MCR catalyzes the final step in methanogenesis. 3-nitrooxypropanol specifically targets the methyl-coenzyme M reductase ...
Identification of Nitric Oxide Donating Dasatinib Derivatives with Intraocular Pressure Lowering and Senolytic ActivitiesBy: Pan, Zhongshu; et alJournal of Medicinal Chemistry (2025), 68(8), 8600-8617

Daclatasvir CAS# 1009119-64-5 达卡他韦

Daclatasvir (USAN), also known as BMS-790052 and EBP-883 (trade name Daklinza), is NS5A inhibitor and a drug for the treatment of hepatitis C (HCV). It is was developed by Bristol-Myers Squibb and was...
Reference: Zong X, Cai J, Chen J, Wang P, Zhou G, Chen B, Li W, Ji M. Design and synthesis of imidazole N-H substituted amide prodrugs as inhibitors of hepatitis C virus replication. Bioorg Med Chem Lett. 2015 Aug 15;25(16):3147-50. doi: 10.1016/j.bmcl.2015.06.006. Epub 2015 Jun 9. PubMed PMID: 26077493.

Difelikefalin CAS# 1024828-77-0

Difelikefalin is a selective peripheral kappa opioid receptor agonist that exhibits high affinity and potency in vitro, where it reduces pro-inflammatory cytokine release and modulates nociceptive sig...
JP5807140

Valbenazine CAS# 1025504-45-3 缬苯那嗪

Valbenazine, also known as NBI-98854 and MT-5199, is a potent and selective VMAT2 inhibitor. NBI-98854 is effective in regulating the levels of dopamine release during nerve communication, while at th...
Reference: Gano, Kyle W. Preparation of pyrido[2,1-a]isoquinoline derivatives for treating hyperkinetic disorders. Assignee Neurocrine Biosciences, Inc., USA. WO 2008058261. (2008).

Pexidartinib CAS# 1029044-16-3 吡昔替尼

Pexidartinib, also know as PLX-3397, is a CSF1R inhibitor with IC50 of 20 nM in development by Plexxikon for the treatment of tenosynovial giant cell tumors. It is in a phase 3 clinical trial for Pigm...
Reference: Chen, Dongsheng; Zhang, Yi; Li, Jianqi; Liu, Yu. Exploratory Process Development of Pexidartinib through the Tandem Tsuji-Trost Reaction and Heck Coupling. Synthesis. Volume 51. Issue 12. Pages 2564-2571. Journal; Online Computer File. (2019).

Daptomycin CAS# 103060-53-3 达托霉素

Daptomycin is a novel lipopeptide antibiotic used in the treatment of certain infections caused by Gram-positive organisms. It is a naturally occurring compound found in the soil saprotroph Streptomyc...