cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-([1,1'-biphenyl]-4-yl)quinoline
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

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/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)c1ccc(cc1)c1cc2ccccc2nc1c1cc2ccc1CCc1ccc(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-40094

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 79.1 - 83.4 (°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: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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 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/yvwbnkycoilqow-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yvwbnkycoilqow-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C37H29N/c1-2-6-29(7-3-1)30-20-22-32(23-21-30)35-25-33-8-4-5-9-36(33)38-37(35)34-24-28-15-14-26-10-12-27(13-11-26)16-18-31(34)19-17-28/h1-13,17,19-25H,14-16,18H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.15468/dl.b5gzgn
title: Occurrence Download

description: A dataset containing 7942 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Geometry POLYGON((8.10443 50.28319,13.3004 50.28319,13.3004 52.60042,8.10443 52.60042,8.10443 50.28319))",
 "HasGeospatialIssue is false",
 "TaxonKey is Picea abies (L.) H.Karst."
 ]
}

 The dataset includes 7942 records from 82 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026394-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.vayrvb
title: Occurrence Download

description: A dataset containing 2661 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Psylliodes napi (Fabricius, 1792))",
 "HasCoordinate is true"
 ]
}

 The dataset includes 2661 records from 137 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026392-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/waffukhsoqtnti-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-5,7-dimethyl-3-(p-tolyl)quinoline
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

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/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)c1cc2c(C)cc(cc2nc1c1cc2CCc3ccc(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-41017

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 139.7 - 147.4 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/waffukhsoqtnti-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C34H31N/c1-22-4-14-28(15-5-22)32-21-30-24(3)18-23(2)19-33(30)35-34(32)31-20-27-11-10-25-6-8-26(9-7-25)12-16-29(31)17-13-27/h4-9,13-15,17-21H,10-12,16H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-(3-bromophenyl)quinoline
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

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/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cccc(c1)c1cc2ccccc2nc1c1cc2CCc3ccc(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-40074

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 163.9 - 165.0 (°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: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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/rbvskeuxdkogtq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C31H24BrN/c32-27-6-3-5-25(19-27)29-20-26-4-1-2-7-30(26)33-31(29)28-18-23-13-12-21-8-10-22(11-9-21)14-16-24(28)17-15-23/h1-11,15,17-20H,12-14,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-5,7-dimethyl-3-(4-nitrophenyl)quinoline
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,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/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)nc(c(c2)c1ccc(cc1)[N+](=O)[O-])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-40104

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 235.4 - 240.5 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/rctofkknqoeidv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/rctofkknqoeidv-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C33H28N2O2/c1-21-17-22(2)29-20-31(27-13-15-28(16-14-27)35(36)37)33(34-32(29)18-21)30-19-25-8-7-23-3-5-24(6-4-23)9-11-26(30)12-10-25/h3-6,10,12-20H,7-9,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/daufydpqpdybqv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H28BrN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/daufydpqpdybqv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H28BrN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/daufydpqpdybqv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28BrN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/daufydpqpdybqv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H28BrN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/daufydpqpdybqv-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C33H28BrN/c1-21-16-22(2)29-20-31(27-4-3-5-28(34)19-27)33(35-32(29)17-21)30-18-25-11-10-23-6-8-24(9-7-23)12-14-26(30)15-13-25/h3-9,13,15-20H,10-12,14H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)