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13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 173.9 (Cq),155.6 (t, J = 6.6 Hz, Cq, 2C), 152.8 (CH), 151.3 (t, J = 2.3 Hz, Cq, 2C), 142.4 (CH), 141.1 (Cq, 2C), 134.0 (t, J = 8.3 Hz, CH, 4C), 133.5 (CH), 133.8 (Cq) ,133.4 (Cq), 133.2 (Cq), 133.2 (t, J = 8.1 Hz, CH, 4C), 131.3 (CH, 2C), 129.9 (Cq), 129.2 (d, J = 25.0 Hz, CH, 4C), 128.6 (t, J = 4.7 Hz, Cq), 128.4 (q, J = 4.8 Hz, CH, 4C), 125.8 (CH, 2C), 125.7 (CH, 2C), 124.4 (t, J = 2.0 Hz, CH, 2C), 123.9 (CH, 2C), 122.3 (t, J = 11.9 Hz, Cq, 2C), 122.3 (CH), 120.8 (CH, 2C), 120.4 (CH), 116.4 (CH), 36.2 (Cq), 28.9 (CH3), 27.8 (CH3). Impurities: around 5% due to diethyl ether (66.0 and 15.4 ppm) and unknown impurities (131.6, 126.8 and 124.8 ppm)
1,8-dibromo-3,6-diphenyl-9H-carbazole
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/C24H15Br2N/c25-21-13-17(15-7-3-1-4-8-15)11-19-20-12-18(16-9-5-2-6-10-16)14-22(26)24(20)27-23(19)21/h1-14,27H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(cc2c1[nH]c1c2cc(cc1Br)c1ccccc1)c1ccccc1, and by the IUPAC name[cheminf_000107]: 1,8-dibromo-3,6-diphenyl-9H-carbazole.
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-24096
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 235.0 - 240.0 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
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
high-resolution mass spectrometry (HRMS) ()
No full textdataset for high-resolution mass spectrometry (HRMS)
HRMS (EI+, 70 eV, m/z): [M]+ calc. for C24H28N2O4 408.2049; found 408.2067
high-resolution mass spectrometry (HRMS) ()
No full textdataset for high-resolution mass spectrometry (HRMS)
HRMS (EI+, 70 eV, m/z): [M]+ calc. for C22H24N2O4 380.1736; found 380.1742
1-(3-bromophenyl)-N-methyl-methanamine
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/C8H10BrN/c1-10-6-7-3-2-4-8(9)5-7/h2-5,10H,6H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CNCc1cccc(c1)Br, and by the IUPAC name[cheminf_000107]: 1-(3-bromophenyl)-N-methylmethanamine.
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-39026
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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
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
distortionless enhancement with polarization transfer (DEPT) (2-(3,5-dimethoxyphenyl)acetonitrile)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
4-(4'-(3-Amine) pyridyl)[2.2]paracyclophane
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/C21H20N2/c22-21-14-23-12-11-19(21)20-13-17-6-5-15-1-3-16(4-2-15)7-9-18(20)10-8-17/h1-4,8,10-14H,5-7,9,22H2, and canonical SMILES descriptor[cheminf_000007]: Nc1cnccc1c1cc2ccc1CCc1ccc(CC2)cc1, 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-37667
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:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
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
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-UAOMNDAJRK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ
No full text4-Bromonaphthalen-2-ol (1.00 g, 4.48 mmol, 1.00 equiv) was dissolved in dichloromethane (25.0 mL). Chlorocopper(1+) N,N,N',N'-tetramethylethane-1,2-diamine hydroxide (5.20 mg, 22.4 μmol, 0.00500 equiv) was added. The reaction was stirred at 21 °C for 49 hours open to the air. The reaction mixture was filtered through a short plug of silica eluting with dichloromethane