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bis(4-methoxyphenyl)-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]amine

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DataCite Commons2025-02-24 更新2025-04-09 收录
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https://www.chemotion-repository.net/inchikey/MARLZALFJNQDEJ-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/C26H30BNO4/c1-25(2)26(3,4)32-27(31-25)19-7-9-20(10-8-19)28(21-11-15-23(29-5)16-12-21)22-13-17-24(30-6)18-14-22/h7-18H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: N,N-bis(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)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-41954 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) 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
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chemotion-repository
创建时间:
2025-02-24
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