L
收藏DataCite Commons2026-05-12 更新2026-05-17 收录
下载链接:
https://www.chemotion-repository.net/inchikey/UFCLKIGYJBWLLX-UHFFFAOYSA-N.1
下载链接
链接失效反馈官方服务:
资源简介:
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/C46H56N10/c1-43(2,3)37-22-26-53(49-37)41(54-27-23-38(50-54)44(4,5)6)35-20-14-18-33(47-35)31-16-13-17-32(30-31)34-19-15-21-36(48-34)42(55-28-24-39(51-55)45(7,8)9)56-29-25-40(52-56)46(10,11)12/h13-30,41-42H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccn(n1)C(n1ccc(n1)C(C)(C)C)c1cccc(n1)c1cccc(c1)c1cccc(n1)C(n1ccc(n1)C(C)(C)C)n1ccc(n1)C(C)(C)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-55016
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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0002338 | electrospray ionisation time-of-flight quadrupole detection (ESI Q-TOF)
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
提供机构:
chemotion-repository
创建时间:
2026-05-12



