合成工艺路线中心

化学结构数据库检索
有机合成反应数据库
分析方法数据库
化工期刊数据库

药物合成数据库
香料化合物数据库
化妆品化合物数据库
农药产品数据库
马尔代丁药物大辞典
USP药物大辞典
FDA公开信息数据库

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。
备注: 根据相关法律法规, 本站点不显示有法律约束管制的产品, 如有遗漏, 请自行鉴别,或提交我们及时更新撤除.
如有产品相关项目整合推广和市场调研服务, 请致函联系我们

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.

客户展示

合成工艺路线中心

Adagrasib CAS# 2326521-71-3 (2S)-4-[7-(8-氯-1-萘)-5,6,7,8-四氢-2-[[((2S)-1-甲基-2-吡咯烷基]甲氧基]吡啶基[3,4-d]嘧啶-4-基]-1-(2-氟-1-氧代-2-丙烯-1-基)-2-哌Chemicalbook嗪乙腈:2-((S)-4-(7-(8-氯萘-1-基)-2-((((S)-1-

Adagrasib (MRTX849) is a potent, selective, and irreversible inhibitor of KRAS^G12C^, a mutant form of the KRAS protein prevalent in various cancers. In preclinical studies, adagrasib demonstrated nan...
Lu, Zhichao; Chen, Chengsheng; Paymode, Dinesh J. ; Gan, Yonghong; Scattolin, Thomas ; Roshandel, Sahar; Dong, Weitong; Yu, Stanley ; Lemeune, Stephane; Snead, David R. ; et alDOI: 10.1021/acs.oprd.4c00024Process optimization details are disclosed following the completion of process design for a second-generation manufacturing route of adagrasib. Key objectives for development included control of difficult-to-purge impurities in the key starting materials (KSMs), enhanced scalability of the KSM, improved pyrimidone formation of the core, increased robustness of oxidation, enhanced stability of the step 3 intermediate, removal of the halogenated solvent in the fourth step, and implementation of single crystallization of the final API. These improvements led to more efficient production of adagrasib and a further reduction in the cost of goods by approx. 50%.

Cubebol CAS# 23445-02-5 1H-环戊菌[1,3]环丙[1,2]苯-3-醇,辛氢-3,7-二甲基-4-(1-甲基乙基)-, (3S,3aR,3bR,4S,7R,7aR)-

Cubebol is a natural sesquiterpene compound found in the essential oil of cubeb berries (Piper cubeba), a plant used in traditional medicine. It exhibits antimicrobial, anti-inflammatory, and antioxid...
1.1Reagents:HydrogenCatalysts:(SP-4-2)-Chlorotris(triphenylphosphine)rhodiumSolvents:Benzene;40 h, 3 atm, 25 °C2.1Reagents:HydrogenCatalysts:PalladiumSolvents:Methanol;6 h2.2Reagents:Sodium methoxideSolvents:Methanol;30 min3.1Reagents:Butyllithium,2,2,6,6-TetramethylpiperidineSolvents:Tetrahydrofuran;0 °C; 30 min, 0 °C; 0 °C → -78 °C3.2Solvents:Tetrahydrofuran;-78 °C; 2 h, -78 °C3.3Solvents:Tetrahydrofuran;cooled; 2 h, rt4.1Reagents:Lithium chlorideCatalysts:Tetrakis(triphenylphosphine)palladiumSolvents:Tetrahydrofuran;10 min, rt4.24 h, reflux4.3Reagents:Ammonia,Ammonium chlorideSolvents:Water;30 min5.1Reagents:9-Borabicyclo[3.3.1]nonaneSolvents:Tetrahydrofuran;2 h, rt5.2Reagents:Sodium hydroxide,Hydrogen peroxideSolvents:Water;12 h, 0 °C5.3Reagents:Hydrochloric acidSolvents:Water;acidified6.1Reagents:Dess-Martin periodinaneSolvents:Dichloromethane;1.5 h7.1Reagents:Cerium trichlorideSolvents:Tetrahydrofuran;16 h, rt; rt → -78 °C7.2Reagents:ButyllithiumSolvents:Tetrahydrofuran,Hexane;30 min, -78 °C7.330 min, -78 °C7.4Solvents:Tetrahydrofuran;2.5 h, -78 °C7.5Reagents:Ammonium chlorideSolvents:Tetrahydrofuran;-78 °C → rt8.1Reagents:Dess-Martin periodinaneSolvents:Dichloromethane;0 °C; 1 h, rt9.1Catalysts:[N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulfonamidato(2-)-κN][(1,2…Solvents:Isopropanol;4 h7.5Reagents:Ammonium chlorideSolvents:Tetrahydrofuran;-78 °C → rt8.1Reagents:Dess-Martin periodinaneSolvents:Dichloromethane;0 °C; 1 h, rt9.1Catalysts:[N-[(1R,2R)-2-Amino-1,2-diphenylethyl]-4-methylbenzenesulfonamidato(2-)-κN][(1,2…Solvents:Isopropanol;4 h10.1Reagents:Tetrabutylammonium fluorideSolvents:Tetrahydrofuran;1 h, 0 °C11.1Reagents:TriethylamineCatalysts:4-(Dimethylamino)pyridineSolvents:Dichloromethane;40 min12.1Catalysts:Platinum dichlorideSolvents:Toluene;80 °C13.1Reagents:Potassium carbonateSolvents:Methanol;45 min, rt14.1Reagents:Cerium trichlorideSolvents:Tetrahydrofuran;16 h, rt; 30 min, -78 °C14.2Solvents:Tetrahydrofuran;-78 °C; 45 min, -78 °C14.3Reagents:Ammonium chlorideSolvents:Water;-78 °C; -78 °C → rt

Eslicarbazepine acetate CAS# 236395-14-5 艾司利卡西平醋酸盐

Eslicarbazepine acetate is an antiepileptic drug. It is a prodrug which is activated to eslicarbazepine (S-licarbazepine), an active metabolite of oxcarbazepine.The European Medicines Agency (EMA) has...
Ravinder, B.; Rajeshwar Reddy, S.; Sridhar, M.; Murali Mohan, M.; Srinivas, Katkam; Panasa Reddy, A.; Bandichhor, Rakeshwar. An efficient synthesis for eslicarbazepine acetate, oxcarbazepine, and carbamazepine. Tetrahedron Letters. Volume 54. Issue 22. Pages 2841-2844. Journal; Online Computer File. (2013).

Droxidopa CAS# 23651-95-8 屈西多巴

Droxidopa is a synthetic amino acid precursor which acts as a prodrug to the neurotransmitters norepinephrine (noradrenaline) and epinephrine (adrenaline) and it is used to increase the concentrations...
Guan, Yu-Qing; Gao, Min; Deng, Xu; Lv, Hui; Zhang, Xumu. Rhodium-catalyzed asymmetric hydrogenation of tetrasubstituted β-acetoxy-α-enamido esters and efficient synthesis of droxidopa. Chemical Communications (Cambridge, United Kingdom). Volume 53. Issue 58. Pages 8136-8139. Journal; Online Computer File. (2017).

Difluprednate CAS# 23674-86-4 二氟孕甾丁酯

Difluprednate is a corticosteroid, It is chemically a butyrate ester of 6(alpha),9(alpha)-difluoro prednisolone acetate. Accordingly, difluprednate is sometimes abbreviated DFBA, for difluoroprednisol...
Process for preparation of Difluprednate from sterol fermentation product; Ding, Kai; Xu, Feifei; Assignee Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Peop. Rep. China; East China University of Science and Technology; 2014; Patent Information; Aug 06, 2014; CN; 103965277; A

Sunvozertinib CAS# 2370013-12-8

Sunvozertinib (DZD9008) is an oral, irreversible, and selective EGFR tyrosine kinase inhibitor (TKI) developed to target EGFR exon 20 insertion mutations, which are resistant to first- and second-gene...
Patent#: WO2023011358

Vanzacaftor CAS# 2374124-49-7

Vanzacaftor is a next-generation CFTR (cystic fibrosis transmembrane conductance regulator) modulator developed as a corrector for cystic fibrosis treatment. It is designed to enhance CFTR protein fol...
Patent#: US20190248809

Articaine hydrochloride CAS# 23964-57-0 盐酸阿替卡因

Articaine HCl is a local anesthetic. Articaine HCl blocks nerve conduction by reversibly binding to the alpha-subunit of the voltage-gated sodium channels within the inner cavity of the nerve.
Duan, Yabo; Zhang, Guohong; Li, Yi; Fang, Gang; Wu, Liping; Cui, Jianmei; Wu, Song. Facile synthesis of articaine hydrochloride. Zhongguo Yaowu Huaxue Zazhi. Institute of Materia Medica. Peking Union Medical College and Chinese Academy of Medical Sciences. Volume 14. Issue 2. Pages 109-111. 2004.

Imlunestrant CAS# 2408840-26-4

Imlunestrant is a potent, orally bioavailable selective estrogen receptor degrader (SERD) that works on both wild-type (WT) and mutated ESR1 (ERα) (e.g. Y537S, Y537N, E380Q) forms. In vitro, it shows ...
Patent#: US20240199629

Amsulostat CAS# 2409963-83-1

PXS-5505 is a potent pan-lysyl oxidase (LOX/LOXL1-4) inhibitor with low-micromolar IC₅₀s that selectively blocks cross-linking activity without hitting other amine oxidases. In vitro, it irreversibly ...