five

C32H30Ag2F6N10O4

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DataCite Commons2024-07-04 更新2025-04-09 收录
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https://www.chemotion-repository.net/inchikey/CDWXNRCEWCYGQR-UHFFFAOYSA-L.1
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This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/2C14H15N5.2C2HF3O2.2Ag/c2*1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;2*3-2(4,5)1(6)7;;/h2*4-5,7-10H,2-3,6H2,1H3;2*(H,6,7);;/q;;;;2*+1/p-2, and canonical SMILES descriptor[cheminf_000007]: [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCCCc1nnn(c1)c1cnc2c(n1)cccc2.CCCCc1nnn(c1)c1cnc2c(n1)cccc2.[Ag+].[Ag+], and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-37067 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0001075 | elemental analysis (EA) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations

本条目为与分子(molecule)[CHEBI_25367]相关联的物理化学实体(physical chemical entity)[CHEBI_24431]。 该分子[CHEBI_25367]可通过以下结构描述符(structural descriptors)[cheminf_000085]进行表征: InChI描述符(InChI descriptor)[cheminf_000113]:InChI=1S/2C14H15N5.2C2HF3O2.2Ag/c2*1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14;2*3-2(4,5)1(6)7;;/h2*4-5,7-10H,2-3,6H2,1H3;2*(H,6,7);;/q;;;;2*+1/p-2 标准SMILES描述符(canonical SMILES descriptor)[cheminf_000007]:[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCCCc1nnn(c1)c1cnc2c(n1)cccc2.CCCCc1nnn(c1)c1cnc2c(n1)cccc2.[Ag+].[Ag+] IUPAC名称(IUPAC name)[cheminf_000107]:无 该物理化学实体[CHEBI_24431]含有组分溶剂(component solvent)[CHEBI_46787],其相关信息通过标准SMILES描述符[cheminf_000007]表征: 该物理化学实体[CHEBI_24431]已在科研数据仓库chemotion(网址:www.chemotion-repository.net,DOI:10.25504/FAIRsharing.iagXcR)完成注册,其样本编号为:CRS-37067 该物理化学实体[CHEBI_24431]可通过以下物理性质描述符(physical descriptors)[CHEMINF_000025]表征: 熔点描述符(melting point descriptor)[CHEMINF_000256]:无相关数据 沸点描述符(boiling point descriptor)[CHEMINF_000257]:无相关数据 折射率描述符(refractive index descriptor)[CHEMINF_000253]:无相关数据 该物理化学实体[CHEBI_24431]还可通过以下分析检测方法(assay)[OBI:0000070][CHMO:0001133]进行表征: CHMO:0000597 | 19F核磁共振波谱法(19F NMR) CHMO:0000470 | 质谱法(MS) CHMO:0000630 | 红外吸收光谱法(IR) CHMO:0000593 | 1H核磁共振波谱法(1H NMR) CHMO:0001075 | 元素分析法(EA) 该物理化学实体[CHEBI_24431]已被存档至卡尔斯鲁厄理工学院(Karlsruhe Institute of Technology,KIT)分子档案库,其对应样本编号为: 所用本体如下: CHEBI:生物感兴趣化学实体(Chemical Entities of Biological Interest) CHEMINF:化学信息本体(用于描述化学实体的信息实体) CHMO:化学方法本体(Chemical Methods Ontology) OBI:生物医学调查本体(Ontology for Biomedical Investigations)
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chemotion-repository
创建时间:
2024-07-04
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