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quinoxaline-2-carbaldehyde
No full textThis 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/C9H6N2O/c12-6-7-5-10-8-3-1-2-4-9(8)11-7/h1-6H, and canonical SMILES descriptor[cheminf_000007]: O=Cc1cnc2c(n1)cccc2, and by the IUPAC name[cheminf_000107]: quinoxaline-2-carbaldehyde.
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-23069
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 100.0 - 108.0 (°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)
CHMO:0001075 | elemental analysis (EA)
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 Investigation
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-FZCYRDQIRB-UHFFFADPSC-NUHFF-LUHFF-NUHFF-ZZZ
No full textDiphenyl(2-pyridinyl)phosphine (1.84 g, 7.00 mmol, 3.00 eq.), CuCl (0.231 g, 2.33 mmol, 1.00 eq.) and AgCl (0.334 g, 2.33 mmol, 1.00 eq.) were suspended in 15 mL of acetonitrile. The reaction mixture was degassed with Ar for 5 min and stirred for 24 h at 90 °C. The light-yellow solid was filtered off hot, washed with hot acetonitrile (2 × 25 mL) and dried in vacuo in the dark to afford the product AgCuCl2(PyrPhos)3 (1.67 g, 1.62 mmol, 70% yield). Yields are calculated considering a ratio 1:1 between Ag(I) and Cu(I). The complex wwas crystallized from the slow diffusion of n-pentane into an acetonitrile solution.
heteronuclear multiple bond coherence (HMBC) (1,10-phenanthroline)
No full textdataset for heteronuclear multiple bond coherence (HMBC
1,10-phenanthroline
No full textThis 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/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(n1)c1ncccc1cc2, and by the IUPAC name[cheminf_000107]: 1,10-phenanthroline.
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-38595
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:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
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 Investigation
1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(4-bromophenyl)-2,6-dipyridin-2-ylpyridine)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 8.75 (ddd, J = 4.8 Hz, J = 1.7 Hz, J = 0.9 Hz, 2H), 8.68 (s, 2H), 8.65 (dt, J = 7.9 Hz, J = 1.0 Hz, 2H), 8.03 (td, J = 7.7 Hz, J = 1.8 Hz, 2H), 7.89–7.86 (m, 2H), 7.78–7.74 (m, 2H), 7.52 (ddd, J = 7.5 Hz, J = 4.8 Hz, J = 1.2 Hz, 2H)
heteronuclear multiple bond coherence (HMBC) (1,2,4-trihydroxyanthracene-9,10-dione)
No full textdataset for heteronuclear multiple bond coherence (HMBC
distortionless enhancement with polarization transfer (DEPT) ((3-hydroxy-5-methylphenyl) acetate)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
heteronuclear multiple bond coherence (HMBC) ((3-acetyloxy-5-methylphenyl) acetate)
No full textdataset for heteronuclear multiple bond coherence (HMBC
1H nuclear magnetic resonance spectroscopy (1H NMR) ((3-acetyloxy-5-methylphenyl) acetate)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
1H NMR (400 MHz, Chloroform-d [7.26 ppm], ppm) δ = 6.81–6.79 (m, 2H), 6.72 (t, J = 1.8 Hz, 1H), 2.35 (s, 3H), 2.27 (s, 6H)
distortionless enhancement with polarization transfer (DEPT) ((3-acetyloxy-5-methylphenyl) acetate)
No full textdataset for distortionless enhancement with polarization transfer (DEPT