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proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR) ()
No full textdataset for proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR
13C nuclear magnetic resonance spectroscopy (13C NMR) ()
No full textdataset for 13C nuclear magnetic resonance spectroscopy (13C NMR
proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR) ()
No full textdataset for proton-decoupled 31P nuclear magnetic resonance spectroscopy (31P{1H}-NMR
distortionless enhancement with polarization transfer (DEPT) (methyl prop-2-ynoate)
No full textdataset for distortionless enhancement with polarization transfer (DEPT
1H nuclear magnetic resonance spectroscopy (1H NMR) (1-bromo-2-methoxybenzene)
No full textdataset for 1H nuclear magnetic resonance spectroscopy (1H NMR
1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5-bromothiophene-2-carboxylic acid)
No full textdataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC
5-bromothiophene-2-carboxylic acid
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/C5H3BrO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8), and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1ccc(s1)Br, and by the IUPAC name[cheminf_000107]: 5-bromothiophene-2-carboxylic acid.
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-42865
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: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
1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (4-methylpyrimidin-2-amine)
No full textdataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC
heteronuclear multiple bond coherence (HMBC) (tert-butyl 3-oxobutanoate)
No full textdataset for heteronuclear multiple bond coherence (HMBC
C23H21N
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/C23H21N/c1-3-19-4-2-18(1)5-6-21-9-11-22(10-7-19)23(17-21)12-8-20-13-15-24-16-14-20/h1-4,8-9,11-17H,5-7,10H2/b12-8+, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)/C=C/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-20921
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: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