cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/xxqsglotwhykix-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xxqsglotwhykix-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/xxqsglotwhykix-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/xxqsglotwhykix-uhfffaoysa-n.1
title: (rac)-3-([2.2]paracyclophanyl)-7-fluoroquinoline
title: InChI=1S/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: This 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/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc2c(c1)ncc(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-49438

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 189.0 (°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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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 Investigations
DOI: 10.14272/xxqsglotwhykix-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/xxqsglotwhykix-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H20FN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n.1
title: (rac)-3-([2.2]paracyclophanyl)-6-bromoquinoline
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: This 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/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc2c(c1)cc(cn2)c1cc2CCc3ccc(CCc1cc2)cc3, 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-49284

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 93.4 (°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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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 Investigations
DOI: 10.14272/hmnbtasrpsiiml-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H20BrN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n.1
title: (rac)-3-([2.2]paracyclophanyl)-7-chloroquinoline
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: This 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/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc2c(c1)ncc(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-49274

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 162.0 (°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: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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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 Investigations
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/akgyfusnzbaeto-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H20ClN/c26-23-12-11-21-14-22(16-27-25(21)15-23)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.25318/3310071601-fra
title: Perspectives d’avenir au cours des 12 prochains mois, troisième trimestre de 2023

description: Perspectives d’avenir au cours des 12 prochains mois, selon le Système de classification des industries de l’Amérique du Nord (SCIAN), l’effectif de l’entreprise, le type d’entreprise, l’activité de l'entreprise et le propriétaire majoritaire, troisième trimestre de 2023.
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n.1
title: (rac)-3-([2.2]paracyclophanyl)-6-iodoquinoline
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: This 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/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Ic1ccc2c(c1)cc(cn2)c1cc2CCc3ccc(CCc1cc2)cc3, 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-49294

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 73.7 (°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: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:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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 Investigations
DOI: 10.14272/imikmgdxegitow-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H20IN/c26-23-11-12-25-21(15-23)14-22(16-27-25)24-13-19-6-5-17-1-3-18(4-2-17)7-9-20(24)10-8-19/h1-4,8,10-16H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/fogqvbkjmffitq-uhfffaoysa-n.1
title: (rac)-3-([2.2]paracyclophanyl)-quinoline
title: InChI=1S/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2

description: This 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/C25H21N/c1-2-4-25-22(3-1)16-23(17-26-25)24-15-20-10-9-18-5-7-19(8-6-18)11-13-21(24)14-12-20/h1-8,12,14-17H,9-11,13H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)cc(cn2)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-49179

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 187.4 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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 Investigations