cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ndqhdqlfnywsjt-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C33H28FN/c1-21-17-22(2)29-20-31(27-13-15-28(34)16-14-27)33(35-32(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/ndqhdqlfnywsjt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C33H28FN/c1-21-17-22(2)29-20-31(27-13-15-28(34)16-14-27)33(35-32(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/btehujabltudeo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/btehujabltudeo-uhfffaoysa-n.1
title: (rac)-2-(1,4(1,4)-dibenzenacyclohexaphane-12-yl)-3-(4-fluorophenyl)quinoline
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2, and canonical SMILES descriptor[cheminf_000007]: Fc1ccc(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-40270

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 184.9 - 190.0 (°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:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/btehujabltudeo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H24FN/c32-27-17-15-25(16-18-27)29-20-26-3-1-2-4-30(26)33-31(29)28-19-23-10-9-21-5-7-22(8-6-21)11-13-24(28)14-12-23/h1-8,12,14-20H,9-11,13H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n.1
title: 1-methoxy-1,2-benziodoxol-3(1H)-one
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,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/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3, and canonical SMILES descriptor[cheminf_000007]: CO[I]1OC(=O)c2c1cccc2, and by the IUPAC name[cheminf_000107]: 1-methoxy-1lambda3,2-benziodoxol-3-one.
 
 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-40192

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 134.9 - 160.9 (°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:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/luerukoxoomvnm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1-methoxy-1lambda3,2-benziodoxol-3-one)
title: InChI=1S/C8H7IO3/c1-11-9-7-5-3-2-4-6(7)8(10)12-9/h2-5H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.6084/m9.figshare.25867498
title: Foundation Inference Models for Markov Jump Processes (Models and Data)

description: This are trained models and data used for evaluation for the "Foundation Inference Models for Markov Jump Processes" paper.
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fyoavcbbjzgvet-uhfffaoysa-n.1
title: (rac)-4,6-dimethyl-2-([2.2]paracyclophan-4-yl)1H-indole
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,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/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(C)c2c(c1)[nH]c(c2)c1cc2ccc1CCc1ccc(CC2)cc1, and by the IUPAC name[cheminf_000107]: .
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-39711

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 70.5 - 82.8 (°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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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/fyoavcbbjzgvet-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C26H25N/c1-17-13-18(2)23-16-26(27-25(23)14-17)24-15-21-8-7-19-3-5-20(6-4-19)9-11-22(24)12-10-21/h3-6,10,12-16,27H,7-9,11H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.15468/dl.8kxycr
title: Occurrence Download

description: A dataset containing 1170 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Psylliodes picinus (Marsham, 1802))",
 "HasCoordinate is true"
 ]
}

 The dataset includes 1170 records from 87 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026398-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000604.1
title: heteronuclear single quantum coherence (HSQC) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n.4
title: (rac)-4-nitro[2.2]paracyclophane
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,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/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)c1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: 5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene.
 
 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-39613

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 130.5 - 134.3 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 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)
 
 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/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aqtvuypmqtwgjz-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (5-nitrotricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C16H15NO2/c18-17(19)16-11-14-6-5-12-1-3-13(4-2-12)7-9-15(16)10-8-14/h1-4,8,10-11H,5-7,9H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/xrzqchktivomje-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5-(4-nitrophenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C22H19NO2/c24-23(25)21-13-11-20(12-14-21)22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15H,5-7,9H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/xrzqchktivomje-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (5-(4-nitrophenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C22H19NO2/c24-23(25)21-13-11-20(12-14-21)22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15H,5-7,9H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/xrzqchktivomje-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5-(4-nitrophenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C22H19NO2/c24-23(25)21-13-11-20(12-14-21)22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15H,5-7,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xrzqchktivomje-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-(4-nitrophenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C22H19NO2/c24-23(25)21-13-11-20(12-14-21)22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15H,5-7,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xrzqchktivomje-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-(4-nitrophenyl)tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaene)
title: InChI=1S/C22H19NO2/c24-23(25)21-13-11-20(12-14-21)22-15-18-6-5-16-1-3-17(4-2-16)7-9-19(22)10-8-18/h1-4,8,10-15H,5-7,9H2

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