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heteronuclear single quantum coherence (HSQC) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
No full textdataset for heteronuclear single quantum coherence (HSQC
fast-atom bombardment mass spectrometry (FABMS) ()
No full textdataset for fast-atom bombardment mass spectrometry (FABMS
1H nuclear magnetic resonance spectroscopy (1H NMR) ()
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR
distortionless enhancement with polarization transfer (DEPT) ()
No full textdataset for distortionless enhancement with polarization transfer (DEPT
1-bromo-2-(bromomethyl)benzene
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/C7H6Br2/c8-5-6-3-1-2-4-7(6)9/h1-4H,5H2, and canonical SMILES descriptor[cheminf_000007]: BrCc1ccccc1Br, and by the IUPAC name[cheminf_000107]: 1-bromo-2-(bromomethyl)benzene.
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-41025
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:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000599 | correlation spectroscopy (COSY)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
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
distortionless enhancement with polarization transfer (DEPT) (1,3-dibromopropane)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
2,9-dimethyl-4,7-diphenyl-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/C26H20N2/c1-17-15-23(19-9-5-3-6-10-19)21-13-14-22-24(20-11-7-4-8-12-20)16-18(2)28-26(22)25(21)27-17/h3-16H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(c2ccccc2)c2c(n1)c1nc(C)cc(c1cc2)c1ccccc1, and by the IUPAC name[cheminf_000107]: 2,9-dimethyl-4,7-diphenyl-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-40813
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:0000599 | correlation spectroscopy (COSY)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
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)
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
distortionless enhancement with polarization transfer (DEPT) (9,9-dimethylxanthene)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
13C nuclear magnetic resonance spectroscopy (13C NMR) (9,9-dimethylxanthene)
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 149.5 (Cq, 2C), 129.6 (Cq, 2C), 127.5 (CH, 2C), 126.5 (CH, 2C), 123.2 (CH, 2C), 115.8 (CH, 2C), 33.4 (Cq), 32.3 (CH3, 2C)
9,9-dimethylxanthene
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/C15H14O/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)c2ccccc2Oc2c1cccc2, and by the IUPAC name[cheminf_000107]: 9,9-dimethylxanthene.
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-40786
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:0000599 | correlation spectroscopy (COSY)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
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