C32H30Ag2F6N10O4
收藏DataCite Commons2024-07-04 更新2025-04-09 收录
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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)
提供机构:
chemotion-repository
创建时间:
2024-07-04



