cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n.1
title: (rac)-4-bromoacetyl[2.2]paracyclophane
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

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/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2, and canonical SMILES descriptor[cheminf_000007]: BrCC(=O)c1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: 2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone.
 
 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-39407

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 109.9 - 113.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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)
 
 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/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n.1
title: 2-(dibromomethyl)naphthalene
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

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/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H, and canonical SMILES descriptor[cheminf_000007]: BrC(c1ccc2c(c1)cccc2)Br, and by the IUPAC name[cheminf_000107]: 2-(dibromomethyl)naphthalene.
 
 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-39417

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 130.5 - 134.4 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 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/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/mjzlpjyzfmsvdu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(dibromomethyl)naphthalene)
title: InChI=1S/C11H8Br2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/iypnrtqaoxlcqw-uhfffaoysa-n.2
title: [4-(sulfanylmethyl)phenyl]methanethiol
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

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/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2, and canonical SMILES descriptor[cheminf_000007]: SCc1ccc(cc1)CS, and by the IUPAC name[cheminf_000107]: [4-(sulfanylmethyl)phenyl]methanethiol.
 
 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-39603

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 41.1 - 44.2 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/iypnrtqaoxlcqw-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ([4-(sulfanylmethyl)phenyl]methanethiol)
title: InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/qycsnmdoznuzit-uhfffaoysa-n.1
title: benzophenone hydrazone
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

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/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2, and canonical SMILES descriptor[cheminf_000007]: NN=C(c1ccccc1)c1ccccc1, and by the IUPAC name[cheminf_000107]: benzhydrylidenehydrazine.
 
 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-39681

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 98.3 - 99.3 (°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:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/qycsnmdoznuzit-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (benzhydrylidenehydrazine)
title: InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-5,7-dimethyl-3-phenylquinoline
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

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/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)nc(c(c2)c1ccccc1)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-39161

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 207.6 - 212.2 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 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/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hckhacpxjzqvrj-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C33H29N/c1-22-18-23(2)29-21-31(27-6-4-3-5-7-27)33(34-32(29)19-22)30-20-26-13-12-24-8-10-25(11-9-24)14-16-28(30)17-15-26/h3-11,15,17-21H,12-14,16H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/fptzbvjqjyuzkv-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1-azido-4-tert-butylbenzene)
title: InChI=1S/C10H13N3/c1-10(2,3)8-4-6-9(7-5-8)12-13-11/h4-7H,1-3H3

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/fptzbvjqjyuzkv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-azido-4-tert-butylbenzene)
title: InChI=1S/C10H13N3/c1-10(2,3)8-4-6-9(7-5-8)12-13-11/h4-7H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fptzbvjqjyuzkv-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (1-azido-4-tert-butylbenzene)
title: InChI=1S/C10H13N3/c1-10(2,3)8-4-6-9(7-5-8)12-13-11/h4-7H,1-3H3

description: dataset for correlation spectroscopy (COSY)