(rac)-4-bromoacetyl[2.2]paracyclophane

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/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2, and canonical SMILES descriptor[cheminf_000007]: BrCC(=O)c1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone.

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-39407

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 109.9 - 113.0 (°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:0000630 | infrared absorption spectroscopy (IR)

CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)

CHMO:0000599 | correlation spectroscopy (COSY)

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

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

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)

CHMO:0000604 | heteronuclear single quantum coherence (HSQC)

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

本数据集所涉为与某分子（molecule）[CHEBI_25367]相关联的物理化学实体（physical chemical entity）[CHEBI_24431]。
该分子（molecule）[CHEBI_25367]可通过以下结构描述符（structural descriptors）[cheminf_000085]进行表征：
InChI描述符（InChI descriptor）[cheminf_000113]：InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2；标准SMILES描述符（canonical SMILES descriptor）[cheminf_000007]：BrCC(=O)c1cc2CCc3ccc(CCc1cc2)cc3；IUPAC命名（IUPAC name）[cheminf_000107]：2-溴-1-(5-三环[8.2.2.24,7]十六碳-1(13),4,6,10(14),11,15-六烯基)乙酮。
该物理化学实体[CHEBI_24431]包含一种组分溶剂（component solvent）[CHEBI_46787]，该溶剂可通过标准SMILES描述符[cheminf_000007]表征：
该物理化学实体[CHEBI_24431]已在科研数据仓库chemotion（www.chemotion-repository.net，https://doi.org/10.25504/FAIRsharing.iagXcR）中完成注册，其样本编号为CRS-39407。
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]：109.9 ~ 113.0 ℃
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]还可通过以下检测分析方法（assays）[OBI:0000070][CHMO:0001133]进行表征：
CHMO:0000630 | 红外吸收光谱法（infrared absorption spectroscopy, IR）
CHMO:0000480 | 电子电离质谱法（electron ionisation mass spectrometry, EI-MS）
CHMO:0000599 | 相关光谱法（correlation spectroscopy, COSY）
CHMO:0000593 | 1H核磁共振波谱法（1H nuclear magnetic resonance spectroscopy, 1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C nuclear magnetic resonance spectroscopy, 13C NMR）
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000596 | 无畸变极化转移增强技术（distortionless enhancement with polarization transfer, DEPT）
CHMO:0000604 | 异核单量子相干谱（heteronuclear single quantum coherence, HSQC）
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（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：生物调查本体（Ontology for Biomedical Investigations）