cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/sjnqpjltqiixep-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C23H20F3N/c24-23(25,26)20-11-13-21(14-12-20)27-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,27H,5-7,9H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/sjnqpjltqiixep-uhfffaoysa-n.1
title: 4-N-(4-trifluoromethylphenyl)amino[2.2]paracyclophane
title: InChI=1S/C23H20F3N/c24-23(25,26)20-11-13-21(14-12-20)27-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,27H,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/C23H20F3N/c24-23(25,26)20-11-13-21(14-12-20)27-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,27H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: FC(c1ccc(cc1)Nc1cc2CCc3ccc(CCc1cc2)cc3)(F)F, 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-41753

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 225.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/sjnqpjltqiixep-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C23H20F3N/c24-23(25,26)20-11-13-21(14-12-20)27-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,27H,5-7,9H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nkjokoturdlrek-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/nkjokoturdlrek-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nkjokoturdlrek-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/nkjokoturdlrek-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n.1
title: [2]paracyclo[2]-6-fluoro(1,4)carbazolophane
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

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/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc2c(c1)c1c3ccc(c1[nH]2)CCc1ccc(CC3)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-38166

 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:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C 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
DOI: 10.14272/ssffleqbogazad-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H18FN/c23-18-11-12-20-19(13-18)21-16-7-5-14-1-3-15(4-2-14)6-8-17(10-9-16)22(21)24-20/h1-4,9-13,24H,5-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nkjokoturdlrek-uhfffaoysa-n.1
title: [2]paracyclo[2]-3-fluoro(1,7)carbazolophane
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,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/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Fc1cc2CCc3ccc(cc3)CCc3ccc4c(c1)c2[nH]c4c3, 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-38159

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 193.0 - 195.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/nkjokoturdlrek-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/nkjokoturdlrek-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H18FN/c23-18-12-17-9-7-15-3-1-14(2-4-15)5-6-16-8-10-19-20(13-18)22(17)24-21(19)11-16/h1-4,8,10-13,24H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wkwuwguetrqths-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wkwuwguetrqths-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wkwuwguetrqths-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wkwuwguetrqths-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/wkwuwguetrqths-uhfffaoysa-n.1
title: [2]paracyclo[2]-5,7-dimethyl(1,4)carbazolophane
title: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367], while the molecule[CHEBI_25367] is only part of the composition and does not describe the chemical entity[CHEBI_24431] sufficiently.
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)[nH]c1c2c2CCc3ccc(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-38151

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 206.0 - 214.0 (°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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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
DOI: 10.14272/wkwuwguetrqths-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)22-21(14-15)25-24-20-10-8-18-5-3-17(4-6-18)7-9-19(11-12-20)23(22)24/h3-6,11-14,25H,7-10H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/manlpsffaqqeri-uhfffaoysa-n.1
title: [2]paracyclo[2]-2,4-dimethyl(1,7)carbazolophane
title: InChI=1S/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3

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/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c3c1CCc1ccc(cc1)CCc1cc([nH]3)c2cc1, 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-38145

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 165.0 - 168.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/manlpsffaqqeri-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/manlpsffaqqeri-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/manlpsffaqqeri-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/manlpsffaqqeri-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/manlpsffaqqeri-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H23N/c1-15-13-16(2)23-21-12-10-19-8-7-17-3-5-18(6-4-17)9-11-20(15)24(23)25-22(21)14-19/h3-6,10,12-14,25H,7-9,11H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ospjwxrcgaxtea-uhfffaoysa-n.1
title: [2]paracyclo[2]-7-methyl(1,4)carbazolophane
title: InChI=1S/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3

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/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc2c(c1)[nH]c1c2c2CCc3ccc(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-38562

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 203.0 - 208.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/ospjwxrcgaxtea-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/ospjwxrcgaxtea-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ospjwxrcgaxtea-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ospjwxrcgaxtea-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/ospjwxrcgaxtea-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C23H21N/c1-15-2-13-20-21(14-15)24-23-19-10-8-17-5-3-16(4-6-17)7-9-18(11-12-19)22(20)23/h2-6,11-14,24H,7-10H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xkejiohenqhdth-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H21N/c1-15-2-11-21-20-13-10-18-8-7-16-3-5-17(6-4-16)9-12-19(15)23(21)24-22(20)14-18/h2-6,10-11,13-14,24H,7-9,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)