(1-(3-acetamidoquinoxalin-2-yl)-1H-1,2,3-triazol-4-yl)methyl acetate

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/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22), and canonical SMILES descriptor[cheminf_000007]: CC(=O)Nc1nc2ccccc2nc1n1nnc(c1)COC(=O)C, 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-29330

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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)

CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)

CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)

CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)

CHMO:0000470 | mass spectrometry (MS)

CHMO:0000630 | infrared absorption spectroscopy (IR)

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

这是一个与分子[CHEBI_25367]相关联的物理化学实体[CHEBI_24431]。
该分子[CHEBI_25367]可通过以下结构描述符[cheminf_000085]进行表征：
InChI描述符[cheminf_000113]：InChI=1S/C15H14N6O3/c1-9(22)16-14-15(18-13-6-4-3-5-12(13)17-14)21-7-11(19-20-21)8-24-10(2)23/h3-7H,8H2,1-2H3,(H,16,17,22)；规范SMILES描述符[cheminf_000007]：CC(=O)Nc1nc2ccccc2nc1n1nnc(c1)COC(=O)C；以及IUPAC名称[cheminf_000107]：

该物理化学实体[CHEBI_24431]含有一个组分溶剂[CHEBI_46787]，其可通过规范SMILES描述符[cheminf_000007]描述：

该物理化学实体[CHEBI_24431]在研究数据仓库chemotion（网址：www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本ID为：CRS-29330

该物理化学实体[CHEBI_24431]可通过物理描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]可通过以下实验分析方法[OBI:0000070][CHMO:0001133]进一步表征：

CHMO:0000593 | 氢-1核磁共振波谱法（1H NMR）

CHMO:0000595 | 碳-13核磁共振波谱法（13C NMR）

CHMO:0001146 | 氢-1-碳-13异核单量子相干谱（1H-13C HSQC）

CHMO:0001148 | 氢-1-碳-13异核多键相干谱（13C-1H HMBC）

CHMO:0000470 | 质谱法（MS）

CHMO:0000630 | 红外吸收光谱法（IR）

该物理化学实体[CHEBI_24431]已沉积至卡尔斯鲁厄理工学院（KIT）的分子档案库，对应的样本ID为：

所用本体：
CHEBI - 生物感兴趣的化学实体
CHEMINF - 化学信息本体（关于化学实体的信息实体）
CHMO - 化学方法本体
OBI - 生物医学研究本体