C72H60N4O6

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/C72H60N4O6/c1-77-63-33-21-56(22-34-63)73(57-23-35-64(78-2)36-24-57)53-13-7-49(8-14-53)51-11-45-71-69(47-51)70-48-52(50-9-15-54(16-10-50)74(58-25-37-65(79-3)38-26-58)59-27-39-66(80-4)40-28-59)12-46-72(70)76(71)62-19-17-55(18-20-62)75(60-29-41-67(81-5)42-30-60)61-31-43-68(82-6)44-32-61/h7-48H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC, 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-47110

The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 135.0 (°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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)

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

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

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

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

CHMO:0000736 | electrospray ionisation time-of-flight mass spectrometry (ESI TOF MS)

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[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/C72H60N4O6/c1-77-63-33-21-56(22-34-63)73(57-23-35-64(78-2)36-24-57)53-13-7-49(8-14-53)51-11-45-71-69(47-51)70-48-52(50-9-15-54(16-10-50)74(58-25-37-65(79-3)38-26-58)59-27-39-66(80-4)40-28-59)12-46-72(70)76(71)62-19-17-55(18-20-62)75(60-29-41-67(81-5)42-30-60)61-31-43-68(82-6)44-32-61/h7-48H,1-6H3；
标准SMILES描述符[cheminf_000007]：COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC；
IUPAC名称[cheminf_000107]：无。

该物理化学实体[CHEBI_24431]包含溶剂组分[CHEBI_46787]，其可通过标准SMILES描述符[cheminf_000007]表征：

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）中的注册样本ID为：CRS-47110。

该物理化学实体[CHEBI_24431]可通过以下物理描述符[CHEMINF_000025]表征：
熔点描述符[CHEMINF_000256]：135.0 (°C)；
沸点描述符[CHEMINF_000257]：无；
折射率描述符[CHEMINF_000253]：无。

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:0000630 | 红外吸收光谱法(infrared absorption spectroscopy)；
CHMO:0001150 | 1H-1H相关光谱法(1H--1H correlation spectroscopy，简称COSY)；
CHMO:0001146 | 1H-13C异核单量子相干光谱法(1H--13C heteronuclear single quantum coherence，简称HSQC)；
CHMO:0000593 | 1H核磁共振波谱法(1H nuclear magnetic resonance spectroscopy，简称1H NMR)；
CHMO:0000596 | 无畸变极化转移增强技术(distortionless enhancement with polarization transfer，简称DEPT)；
CHMO:0000595 | 13C核磁共振波谱法(13C nuclear magnetic resonance spectroscopy，简称13C NMR)；
CHMO:0000736 | 电喷雾电离飞行时间质谱法(electrospray ionisation time-of-flight mass spectrometry，简称ESI TOF MS)。

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，简称KIT)的分子档案库，其对应样本ID为：

所用本体包括：
CHEBI：生物兴趣化学实体本体(Chemical Entities of Biological Interest)；
CHEMINF：化学信息本体(chemical information ontology，即面向化学实体的信息实体本体)；
CHMO：化学方法本体(Chemical Methods Ontology)；
OBI：生物调查本体(Ontology for Biomedical Investigations)