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heteronuclear single quantum coherence (HSQC) (1,4-dihydroxyanthracene-9,10-dione)
No full textdataset for heteronuclear single quantum coherence (HSQC
2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile
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/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)44(34-58)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)54(43)60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60/h1-32H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1c(n2c3ccccc3c3c2cccc3)c(n2c3ccccc3c3c2cccc3)c(c(c1n1c2ccccc2c2c1cccc2)C#N)n1c2ccccc2c2c1cccc2, and by the IUPAC name[cheminf_000107]: 2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile.
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-40902
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 380.0 (°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:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000470 | mass spectrometry (MS)
CHMO:0000630 | infrared absorption spectroscopy (IR)
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 Investigation
ultraviolet-visible spectrophotometry (UV-VIS) (2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile)
No full textdataset for ultraviolet-visible spectrophotometry (UV-VIS
distortionless enhancement with polarization transfer (DEPT) (2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
1H nuclear magnetic resonance spectroscopy (1H NMR) (2,4,5,6-tetra(carbazol-9-yl)benzene-1,3-dicarbonitrile)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR
distortionless enhancement with polarization transfer (DEPT) (4-bromo-3-iodopyridine)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
(rac)-4,6-dimethyl-2-([2.2]paracyclophan-4-yl)1H-indole
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/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)[nH]c(c2)c1cc2ccc1CCc1ccc(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-39711
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 70.5 - 82.8 (°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:0000599 | correlation spectroscopy (COSY)
CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
CHMO:0000630 | infrared absorption spectroscopy (IR)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
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
benzophenone hydrazone
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/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2, and canonical SMILES descriptor[cheminf_000007]: NN=C(c1ccccc1)c1ccccc1, and by the IUPAC name[cheminf_000107]: benzhydrylidenehydrazine.
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-39681
The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
Melting point descriptor[CHEMINF_000256]: 98.3 - 99.3 (°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: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:0000480 | electron ionisation mass spectrometry (EI-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
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-bromo-2-methoxybenzene)
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC