3-hydroxy-3-(4-methoxyphenyl)-2H-isoindol-1-one

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/C15H13NO3/c1-19-11-8-6-10(7-9-11)15(18)13-5-3-2-4-12(13)14(17)16-15/h2-9,18H,1H3,(H,16,17), and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)C1(O)NC(=O)c2c1cccc2, and by the IUPAC name[cheminf_000107]: 3-hydroxy-3-(4-methoxyphenyl)-2H-isoindol-1-one.

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-37098

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 171.1 - 173.6 (°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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS)

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

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

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

本研究对象为与分子[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[CHEMINF_000085]进行表征：
InChI描述符[CHEMINF_000113]：InChI=1S/C15H13NO3/c1-19-11-8-6-10(7-9-11)15(18)13-5-3-2-4-12(13)14(17)16-15/h2-9,18H,1H3,(H,16,17)；标准SMILES描述符[CHEMINF_000007]：COc1ccc(cc1)C1(O)NC(=O)c2c1cccc2；IUPAC命名[CHEMINF_000107]：3-羟基-3-(4-甲氧基苯基)-2H-异吲哚-1-酮。

该物理化学实体[CHEBI_24431]含有溶剂组分[CHEBI_46787]，其标准SMILES描述符[CHEMINF_000007]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）中登记的样本编号为：CRS-37098

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]进行表征：
熔点描述符[CHEMINF_000256]：171.1 ~ 173.6 ℃；沸点描述符[CHEMINF_000257]：未提供；折射率描述符[CHEMINF_000253]：未提供

该物理化学实体[CHEBI_24431]还可通过以下检测实验[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000473 | 大气压化学电离质谱法（atmospheric pressure chemical ionisation mass spectrometry, APCI MS）
CHMO:0000595 | 碳-13核磁共振波谱法（¹³C NMR）
CHMO:0000593 | 氢-1核磁共振波谱法（¹H NMR）

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，其对应的样本编号为：

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（用于描述化学实体的信息实体）
CHMO：化学方法本体（Chemical Methods Ontology）
OBI：生物调查本体（Ontology for Biomedical Investigations）