11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione

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/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2c3c(c1)c(=O)c1c(n3c3c(c2=O)cccc3)cccc1, and by the IUPAC name[cheminf_000107]: 11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione.

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-35620

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:0000563 | fast-atom bombardment mass spectrometry (FABMS)

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

CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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

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

CHMO:0000630 | infrared absorption spectroscopy (IR)

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

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

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

本实体为与某分子[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/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H；
标准SMILES描述符[cheminf_000007]：Brc1cc2c3c(c1)c(=O)c1c(n3c3c(c2=O)cccc3)cccc1；
IUPAC命名[cheminf_000107]：11-溴-1-氮杂五环[11.7.1.02,7.09,21.015,20]二十一碳-2,4,6,9,11,13(21),15,17,19-壬烯-8,14-二酮。

该物理化学实体[CHEBI_24431]含有组分溶剂[CHEBI_46787]，其标准SMILES描述符[cheminf_000007]为：

该物理化学实体[CHEBI_24431]在科研数据仓储chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中登记的样本编号为：CRS-35620

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]：
沸点描述符[CHEMINF_000257]：
折射率描述符[CHEMINF_000253]：

该物理化学实体[CHEBI_24431]还可通过以下分析测试方法[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000563 | 快原子轰击质谱法（FABMS）
CHMO:0000595 | 碳-13核磁共振波谱法（13C NMR）
CHMO:0001150 | 氢-1氢-1相关光谱法（1H-1H COSY）
CHMO:0001148 | 氢-1碳-13异核多键相关谱（13C-1H HMBC）
CHMO:0001146 | 氢-1碳-13异核单量子相干谱（1H-13C HSQC）
CHMO:0000630 | 红外吸收光谱法（IR）
CHMO:0000593 | 氢-1核磁共振波谱法（1H NMR）
CHMO:0000498 | 高分辨质谱法（HRMS）

该物理化学实体[CHEBI_24431]已提交至卡尔斯鲁厄理工学院（KIT）的分子档案库，其样本编号为：

所用本体如下：
CHEBI：生物感兴趣的化学实体（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：生物调查本体（Ontology for Biomedical Investigations）