poly-(vinyl[2.2]paracyclophane-co-2-vinyl-DMAC-TRZ
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This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367], while the molecule[CHEBI_25367] is only part of the composition and does not describe the chemical entity[CHEBI_24431] sufficiently.
The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
InChI descriptor[cheminf_000113]: InChI=1S/C60H55N5/c1-40(50-37-43-25-24-41-20-22-42(23-21-41)26-28-44(50)29-27-43)36-52(59(2,3)39-61)48-32-35-55-53(38-48)60(4,5)51-18-12-13-19-54(51)65(55)49-33-30-47(31-34-49)58-63-56(45-14-8-6-9-15-45)62-57(64-58)46-16-10-7-11-17-46/h6-23,27,29-35,37-38,40,52H,24-26,28,36H2,1-5H3, and canonical SMILES descriptor[cheminf_000007]: N#CC(C(c1ccc2c(c1)C(C)(C)c1c(N2c2ccc(cc2)c2nc(nc(n2)c2ccccc2)c2ccccc2)cccc1)CC(c1cc2CCc3ccc(CCc1cc2)cc3)C)(C)C, 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-42809
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]:
BFO:0000015 | process
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0001011 | gel filtration chromatography (GPC)
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
本数据集关联一个与分子(molecule)[CHEBI_25367]相关的物理化学实体(physical chemical entity)[CHEBI_24431],而该分子[CHEBI_25367]仅为其组成部分,无法充分表征该物理化学实体[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/C60H55N5/c1-40(50-37-43-25-24-41-20-22-42(23-21-41)26-28-44(50)29-27-43)36-52(59(2,3)39-61)48-32-35-55-53(38-48)60(4,5)51-18-12-13-19-54(51)65(55)49-33-30-47(31-34-49)58-63-56(45-14-8-6-9-15-45)62-57(64-58)46-16-10-7-11-17-46/h6-23,27,29-35,37-38,40,52H,24-26,28,36H2,1-5H3,
标准SMILES描述符[cheminf_000007]:N#CC(C(c1ccc2c(c1)C(C)(C)c1c(N2c2ccc(cc2)c2nc(nc(n2)c2ccccc2)c2ccccc2)cccc1)CC(c1cc2CCc3ccc(CCc1cc2)cc3)C)(C)C,
同时可通过IUPAC名称[cheminf_000107]表征:(无内容)。
该物理化学实体[CHEBI_24431]包含一种组分溶剂[CHEBI_46787],其可通过标准SMILES描述符[cheminf_000007]表征:(无内容)。
该物理化学实体[CHEBI_24431]在研究数据仓储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-42809。
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]:(无数据)
沸点描述符[CHEMINF_000257]:(无数据)
折射率描述符[CHEMINF_000253]:(无数据)
该物理化学实体[CHEBI_24431]还可通过以下分析检测方法[OBI:0000070][CHMO:0001133]表征:
BFO:0000015 | 过程
CHMO:0000630 | 红外吸收光谱法(IR)
CHMO:0001011 | 凝胶过滤色谱法(GPC)
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,样本编号如下:(无完整内容)。
所用本体包括:
CHEBI:生物兴趣化学实体(Chemical Entities of Biological Interest)
CHEMINF:化学信息本体(chemical information ontology)
CHMO:化学方法本体(Chemical Methods Ontology)
OBI:生物医学调查本体(Ontology for Biomedical Investigations)
提供机构:
chemotion-repository创建时间:
2025-04-22



