N-(1H-indol-6-yl)propanamide

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/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14), and canonical SMILES descriptor[cheminf_000007]: CCC(=O)Nc1ccc2c(c1)[nH]cc2, and by the IUPAC name[cheminf_000107]: N-(1H-indol-6-yl)propanamide. 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-34701 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 150.6 (°C) 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:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) 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

本数据集关联的物理化学实体（physical chemical entity）[CHEBI_24431] 与某分子（molecule）[CHEBI_25367] 相关联。该分子[CHEBI_25367] 可通过以下结构描述符（structural descriptors）[CHEMINF_000085] 进行表征：其中，InChI描述符（InChI descriptor）[CHEMINF_000113] 为：InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)；规范SMILES描述符（canonical SMILES descriptor）[CHEMINF_000007] 为：CCC(=O)Nc1ccc2c(c1)[nH]cc2；其IUPAC命名（IUPAC name）[CHEMINF_000107] 为：N-(1H-吲哚-6-基)丙酰胺。该物理化学实体[CHEBI_24431] 包含一种组分溶剂（component solvent）[CHEBI_46787]，其通过规范SMILES描述符[CHEMINF_000007] 表征为：。该物理化学实体[CHEBI_24431] 在研究数据存储库chemotion（网址：www.chemotion-repository.net，DOI：10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-34701。该物理化学实体[CHEBI_24431] 可通过以下物理描述符（physical descriptors）[CHEMINF_000025] 表征：熔点描述符（melting point descriptor）[CHEMINF_000256]：150.6 (℃)；沸点描述符（boiling point descriptor）[CHEMINF_000257]；折射率描述符（refractive index descriptor）[CHEMINF_000253]：。该物理化学实体[CHEBI_24431] 还可通过以下检测方法[OBI:0000070][CHMO:0001133] 进行表征：CHMO:0000593 | 1H核磁共振波谱法（1H NMR）；CHMO:0000595 | 13C核磁共振波谱法（13C NMR）；CHMO:0000470 | 质谱法（MS）；CHMO:0000630 | 红外吸收光谱法（IR）；CHMO:0000596 | 极化转移无畸变增强谱（DEPT）；CHMO:0000596 | 极化转移无畸变增强谱（DEPT）；CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）；CHMO:0001148 | 1H-13C异核多键相干谱（13C-1H HMBC）；CHMO:0001150 | 1H-1H相关谱（1H-1H COSY）。该物理化学实体[CHEBI_24431] 已被存入卡尔斯鲁厄理工学院（Karlsruhe Institute of Technology, KIT）的分子档案库，其样本编号为：所用本体包括：CHEBI：生物感兴趣化学实体本体（Chemical Entities of Biological Interest）；CHEMINF：化学信息本体（chemical information ontology，即关于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）。