[4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)phenyl]-bis(4-methoxyphenyl)amine

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/C26H23NO4S/c1-28-22-11-7-20(8-12-22)27(21-9-13-23(29-2)14-10-21)19-5-3-18(4-6-19)26-25-24(17-32-26)30-15-16-31-25/h3-14,17H,15-16H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1scc2c1OCCO2, and by the IUPAC name[cheminf_000107]: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-N,N-bis(4-methoxyphenyl)aniline. 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-28476 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 128.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/C26H23NO4S/c1-28-22-11-7-20(8-12-22)27(21-9-13-23(29-2)14-10-21)19-5-3-18(4-6-19)26-25-24(17-32-26)30-15-16-31-25/h3-14,17H,15-16H2,1-2H3，以及标准SMILES描述符[cheminf_000007]：COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1scc2c1OCCO2，其IUPAC命名[cheminf_000107]为：4-(2,3-二氢噻吩并[3,4-b][1,4]二氧杂环己烯-5-基)-N,N-双(4-甲氧基苯基)苯胺。
该物理化学实体[CHEBI_24431]含有组分溶剂[CHEBI_46787]，该组分溶剂可通过标准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（网址为www.chemotion-repository.net，DOI：https://doi.org/10.25504/FAIRsharing.iagXcR）中注册的样本编号为：CRS-28476。
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]：128.0 (°C)；沸点描述符[CHEMINF_000257]：无对应数据；折光率描述符[CHEMINF_000253]：无对应数据。
该物理化学实体[CHEBI_24431]还可通过以下检测方法表征[OBI:0000070][CHMO:0001133]：
CHMO:0000593 | 1H核磁共振波谱法（1H NMR）
CHMO:0000595 | 13C核磁共振波谱法（13C NMR）
CHMO:0001146 | 1H-13C异核单量子相干谱（1H-13C HSQC）
CHMO:0000470 | 质谱法（MS）
CHMO:0000630 | 红外吸收光谱法（IR）
该物理化学实体[CHEBI_24431]已被存入卡尔斯鲁厄理工学院（KIT）分子档案库，对应样本编号为：
所用本体包括：CHEBI（生物感兴趣化学实体，Chemical Entities of Biological Interest）；CHEMINF（化学信息本体，chemical information ontology，即针对化学实体的信息实体相关本体）；CHMO（化学方法本体，Chemical Methods Ontology）；OBI（生物医学调查本体，Ontology for Biomedical Investigations）