cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/orgxhylyjwapgv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,7-9,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/orgxhylyjwapgv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,7-9,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/orgxhylyjwapgv-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,7-9,11H2,1-2H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/orgxhylyjwapgv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,7-9,11H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/orgxhylyjwapgv-uhfffaoysa-n.1
title: 4-N-(4-dimethylaminophenyl)amino[2.2]paracyclophane
title: InChI=1S/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,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/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CN(c1ccc(cc1)Nc1cc2CCc3ccc(CCc1cc2)cc3)C, 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-37792

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 130.0 - 133.0 (°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: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/orgxhylyjwapgv-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H26N2/c1-26(2)23-15-13-22(14-16-23)25-24-17-20-8-7-18-3-5-19(6-4-18)9-11-21(24)12-10-20/h3-6,10,12-17,25H,7-9,11H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.15468/dl.fk82sw
title: Occurrence Download

description: A dataset containing 796 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is China",
 "GadmGid is CHN.30_1",
 "TaxonKey is Ardeola bacchus (Bonaparte, 1855)",
 "Year 2005-2020"
 ]
}

 The dataset includes 796 records from 4 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0018945-241107131044228/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/nskggxkwakuckb-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23)

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/nskggxkwakuckb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/nskggxkwakuckb-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23)

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/nskggxkwakuckb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nskggxkwakuckb-uhfffaoysa-n.1
title: 4-N-(4-pyridyl)amino[2.2]paracyclophane
title: InChI=1S/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23)

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/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23), and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)Nc1cc2ccc1CCc1ccc(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-37806

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 174.0 - 178.0 (°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:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/nskggxkwakuckb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H20N2/c1-3-17-4-2-16(1)5-6-18-8-10-19(9-7-17)21(15-18)23-20-11-13-22-14-12-20/h1-4,8,10-15H,5-7,9H2,(H,22,23)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/adeybbaydfgaav-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/adeybbaydfgaav-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/adeybbaydfgaav-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/adeybbaydfgaav-uhfffaoysa-n.1
title: 4-N-(4-fluorophenyl)amino[2.2]paracyclophane
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,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/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc(cc1)Nc1cc2ccc1CCc1ccc(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-37814

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 175.0 - 178.0 (°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: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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F 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/adeybbaydfgaav-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/adeybbaydfgaav-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/adeybbaydfgaav-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H20FN/c23-20-11-13-21(14-12-20)24-22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15,24H,5-7,9H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/swphascujocamm-uhfffaoysa-n.1
title: 4-N-(3,5-bis(trifluoromethyl)phenyl)amino[2.2]paracyclophane
title: InChI=1S/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,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/C24H19F6N/c25-23(26,27)19-12-20(24(28,29)30)14-21(13-19)31-22-11-17-6-5-15-1-3-16(4-2-15)7-9-18(22)10-8-17/h1-4,8,10-14,31H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: FC(c1cc(cc(c1)C(F)(F)F)Nc1cc2ccc1CCc1ccc(CC2)cc1)(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-37824

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 157.0 - 163.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/njupbqdehnksrv-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,5-8H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/njupbqdehnksrv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,5-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/njupbqdehnksrv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,5-8H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/njupbqdehnksrv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,5-8H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/njupbqdehnksrv-uhfffaoysa-n.1
title: [2]paracyclo[2]6-nitro(1,4)carbazolophane
title: InChI=1S/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,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/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,5-8H2, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)c1ccc2c(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-38139

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 105.0 - 109.0 (°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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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)
 
 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/njupbqdehnksrv-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C22H18N2O2/c25-24(26)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)23-20/h1-4,9-13,23H,5-8H2

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/qklytazpgqsjhf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H25NO2/c1-26-23-14-13-21(16-24(23)27-2)25-22-15-19-8-7-17-3-5-18(6-4-17)9-11-20(22)12-10-19/h3-6,10,12-16,25H,7-9,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qklytazpgqsjhf-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H25NO2/c1-26-23-14-13-21(16-24(23)27-2)25-22-15-19-8-7-17-3-5-18(6-4-17)9-11-20(22)12-10-19/h3-6,10,12-16,25H,7-9,11H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/qklytazpgqsjhf-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C24H25NO2/c1-26-23-14-13-21(16-24(23)27-2)25-22-15-19-8-7-17-3-5-18(6-4-17)9-11-20(22)12-10-19/h3-6,10,12-16,25H,7-9,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/qklytazpgqsjhf-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C24H25NO2/c1-26-23-14-13-21(16-24(23)27-2)25-22-15-19-8-7-17-3-5-18(6-4-17)9-11-20(22)12-10-19/h3-6,10,12-16,25H,7-9,11H2,1-2H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)