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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 [77.2 ppm], ppm) δ = 166.3, 156.1, 139.9, 129.9, 124.0, 119.9, 109.7, 61.4, 56.7, 23.5, 14.5
heteronuclear single quantum coherence (HSQC) (5-methylbenzene-1,3-diol;hydrate)
No full textdataset for heteronuclear single quantum coherence (HSQC
13C nuclear magnetic resonance spectroscopy (13C NMR) (prop-2-ynylbenzene)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 136.3, 128.4 (2C), 127.7 (2C), 126.5, 82.4, 73.0, 23.8
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (prop-2-ynylbenzene)
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC
propargylbenzene
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/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2, and canonical SMILES descriptor[cheminf_000007]: C#CCc1ccccc1, and by the IUPAC name[cheminf_000107]: prop-2-ynylbenzene.
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-38772
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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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
mass spectrometry (MS) ()
No full textdataset for mass spectrometry (MS)
MS (FAB, 3-NBA), m/z (%): 449 (29) [M+H]+, 279 (32), 277 (100), 276 (47), 275 (72), 274 (31), 273 (38), 179 (28), 177 (28), 159 (65), 147 (26). HRMS–FAB (m/z): [M + H]+ calcd for C22H37N2120Sn1 449.1973; found 449.1974
infrared absorption spectroscopy (IR) ()
No full textdataset for infrared absorption spectroscopy (IR)
IR (ATR, ṽ) = 3284, 2978, 2946, 2922, 2890, 2859, 1612, 1585, 1577, 1502, 1468, 1422, 1398, 1381, 1351, 1324, 1289, 1254, 1225, 1188, 1129, 1119, 1067, 1050, 1033, 1011, 996, 938, 899, 882, 851, 824, 806, 788, 759, 742, 717, 697, 679, 613, 575, 567, 552, 487, 466, 446, 414, 399, 380 cm–1
Short-RInChIKey=SA-FUHFF-UHFFFADPSC-YVHVOAZMKU-UHFFFADPSC-NUHFF-MUHFF-NUHFF-ZZZ
No full text4-(4'-(3-Azide) pyridyl)[2.2]paracyclophane (150 mg, 0.46 mmol, 1.00 equiv.) was dissolved in acetonitrile (10 mL), and methyl iodide (97.9 mg, 1.5 mmol, 1.50 equiv.) was added dropwise at 25 °C with stirring. The resulting reaction mixture was left 16h at 40 oC. The precipitate was collected by filtration and washed with acetonitrile. After dissolving in 10 mL water, ammonium hexafluorophosphate (375 mg, 2.30 mmol, 5.00 equiv.) was added, which resulted in a precipitate. The precipitate was collected by filtration and washed with water, and dried. After dissolving the solid in 10 mL acetonitrile, tetrabutylammonium chloride (639 mg, 2.30 mmol, 5.00 equiv.) was added, which resulted in a precipitate. The precipitate was collected by filtration and washed with acetonitrile, acetone, and dried. The desired product N-methyl-4-(4'-(3-azide) pyridyl)[2.2]paracyclophane chloride was obtained as a pear color solid (141 mg, 0.37 mmol, 81%)
ethyl (E)-2-(4-cyano-3-(3,3-diisopropyltriaz-1-en-1-yl)-1H-pyrazol-1-yl)acetate
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/C14H22N6O2/c1-6-22-13(21)9-19-8-12(7-15)14(17-19)16-18-20(10(2)3)11(4)5/h8,10-11H,6,9H2,1-5H3/b18-16+, and canonical SMILES descriptor[cheminf_000007]: CCOC(=O)Cn1nc(c(c1)C#N)/N=N/N(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-19390
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:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
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
3-azido-1-benzyl-1H-pyrazole-4-carbonitrile
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/C11H8N6/c12-6-10-8-17(15-11(10)14-16-13)7-9-4-2-1-3-5-9/h1-5,8H,7H2, and canonical SMILES descriptor[cheminf_000007]: [N-]=[N+]=Nc1nn(cc1C#N)Cc1ccccc1, 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-17819
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:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
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