N-((1S,2S,3S)-2-ethyl-4,6-dimethoxy-3'-oxo-2,3-dihydrospiro[indene-1,1'-isoindolin]-3-yl)benzamide

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/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m0/s1, and canonical SMILES descriptor[cheminf_000007]: COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccccc1)CC, 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-46699

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 230.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)

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)

CHMO:0000498 | high-resolution mass spectrometry (HRMS)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

CHMO:0000779 | polarimetry (optical rotation measurement)

CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)

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

本数据集对应一个与分子[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（structural descriptor）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C27H26N2O4/c1-4-19-24(28-25(30)16-10-6-5-7-11-16)23-21(14-17(32-2)15-22(23)33-3)27(19)20-13-9-8-12-18(20)26(31)29-27/h5-15,19,24H,4H2,1-3H3,(H,28,30)(H,29,31)/t19-,24-,27+/m0/s1；
标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：COc1cc(OC)c2c(c1)[C@@]1(NC(=O)c3c1cccc3)[C@H]([C@@H]2NC(=O)c1ccccc1)CC；
同时该分子还可通过IUPAC命名（IUPAC name）[cheminf_000107]进行标识，此处未提供具体命名内容。

该物理化学实体[CHEBI_24431]包含一种组分溶剂（component solvent）[CHEBI_46787]，其可通过标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]表征，未提供具体的标准SMILES字符串。

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：https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-46699。

该物理化学实体[CHEBI_24431]可通过以下物理描述符（physical descriptor）[CHEMINF_000025]进行表征：
熔点描述符（melting point descriptor）[CHEMINF_000256]：230.0 ℃；
沸点描述符（boiling point descriptor）[CHEMINF_000257]：未提供具体数值；
折射率描述符（refractive index descriptor）[CHEMINF_000253]：未提供具体数值。

该物理化学实体[CHEBI_24431]还可通过以下检测实验（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000763 | 衰减全反射傅里叶变换红外光谱（attenuated total reflectance Fourier transform infrared spectroscopy, ATR-FTIR）
CHMO:0000473 | 大气压化学电离质谱（atmospheric pressure chemical ionisation mass spectrometry, APCI MS）
CHMO:0000595 | 碳-13核磁共振波谱（13C nuclear magnetic resonance spectroscopy, 13C NMR）
CHMO:0000593 | 氢-1核磁共振波谱（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000498 | 高分辨质谱（high-resolution mass spectrometry, HRMS）
CHMO:0002136 | 手性固定相高效液相色谱（chiral stationary phase high-performance liquid chromatography, CSP HPLC）
CHMO:0002136 | 手性固定相高效液相色谱（chiral stationary phase high-performance liquid chromatography, CSP HPLC）
CHMO:0000779 | 旋光测定法（polarimetry, optical rotation measurement）
CHMO:0002136 | 手性固定相高效液相色谱（chiral stationary phase high-performance liquid chromatography, CSP HPLC）

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（Molecule Archive），对应的样本编号未提供具体内容。

本次数据集用到的本体包括：
1. CHEBI：化学实体生物信息本体（Chemical Entities of Biological Interest）
2. CHEMINF：化学信息本体（chemical information ontology，针对化学实体的信息实体）
3. CHMO：化学方法本体（Chemical Methods Ontology）
4. OBI：生物调查本体（Ontology for Biomedical Investigations）