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3,6-bis(9,9-dimethylacridin-10(9H)-yl)phenanthrene-9,10-dione

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DataCite Commons2024-11-25 更新2025-04-09 收录
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https://www.chemotion-repository.net/inchikey/KFWFIYQIOKSGQL-UHFFFAOYSA-N.2
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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/C44H34N2O2/c1-43(2)33-13-5-9-17-37(33)45(38-18-10-6-14-34(38)43)27-21-23-29-31(25-27)32-26-28(22-24-30(32)42(48)41(29)47)46-39-19-11-7-15-35(39)44(3,4)36-16-8-12-20-40(36)46/h5-26H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: O=C1C(=O)c2ccc(cc2-c2c1ccc(c2)N1c2ccccc2C(c2c1cccc2)(C)C)N1c2ccccc2C(c2c1cccc2)(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-45659 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 273.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000599 | correlation spectroscopy (COSY) CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap) CHMO:0000604 | heteronuclear single quantum coherence (HSQC) CHMO:0000601 | heteronuclear multiple bond coherence (HMBC) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS) 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:
2024-11-25
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