cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/otkumvpkuyfcdx-cyyjnzctsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H17BrF2N2/c23-18-12-14-4-8-16(18)9-5-15-7-11-17(10-6-14)21(13-15)26-27-22-19(24)2-1-3-20(22)25/h1-4,7-8,11-13H,5-6,9-10H2/b27-26+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/otkumvpkuyfcdx-cyyjnzctsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H17BrF2N2/c23-18-12-14-4-8-16(18)9-5-15-7-11-17(10-6-14)21(13-15)26-27-22-19(24)2-1-3-20(22)25/h1-4,7-8,11-13H,5-6,9-10H2/b27-26+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/otkumvpkuyfcdx-cyyjnzctsa-n/chmo0000597.1
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H17BrF2N2/c23-18-12-14-4-8-16(18)9-5-15-7-11-17(10-6-14)21(13-15)26-27-22-19(24)2-1-3-20(22)25/h1-4,7-8,11-13H,5-6,9-10H2/b27-26+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/vvmgllaofltnac-uhfffaoysa-j/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4

description: dataset for mass spectrometry (MS)
DOI: 10.14272/vvmgllaofltnac-uhfffaoysa-j/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vvmgllaofltnac-uhfffaoysa-j/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vvmgllaofltnac-uhfffaoysa-j.2
title: C40H40I4N4
title: InChI=1S/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4

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/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4, and canonical SMILES descriptor[cheminf_000007]: C[n+]1ccc(cc1)c1cc2CCc3cc(c(CCc1cc2c1cc[n+](cc1)C)cc3c1cc[n+](cc1)C)c1cc[n+](cc1)C.[I-].[I-].[I-].[I-], 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-25508

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/vvmgllaofltnac-uhfffaoysa-j/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vvmgllaofltnac-uhfffaoysa-j/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C40H40N4.4HI/c1-41-17-9-29(10-18-41)37-25-34-7-8-36-28-39(31-13-21-43(3)22-14-31)35(27-40(36)32-15-23-44(4)24-16-32)6-5-33(37)26-38(34)30-11-19-42(2)20-12-30;;;;/h9-28H,5-8H2,1-4H3;4*1H/q+4;;;;/p-4

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mrfmwlnwlyewrz-uhfffaoysa-n.2
title: 4,7,12,15-tetra(4'-pyridinyl)[2.2]paracyclophane
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

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/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)c1cc2CCc3cc(c(CCc1cc2c1ccncc1)cc3c1ccncc1)c1ccncc1, and by the IUPAC name[cheminf_000107]: 4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine.
 
 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-25495

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/mrfmwlnwlyewrz-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (4-(11,13,15-tripyridin-4-yl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4(16),5,7(15),10,13-hexaenyl)pyridine)
title: InChI=1S/C36H28N4/c1-2-30-22-36(28-11-19-40-20-12-28)32(24-35(30)27-9-17-39-18-10-27)4-3-31-23-33(25-5-13-37-14-6-25)29(1)21-34(31)26-7-15-38-16-8-26/h5-24H,1-4H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for mass spectrometry (MS)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n.2
title: 4,7,12-Tri(4'-pyridinyl)[2.2]paracyclophane
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

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/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)c1cc2CCc3ccc(CCc1cc2c1ccncc1)c(c3)c1ccncc1, 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-25501

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qkjgdjowtokdmo-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H25N3/c1-3-23-5-6-28-21-30(25-9-15-33-16-10-25)27(20-31(28)26-11-17-34-18-12-26)4-2-22(1)19-29(23)24-7-13-32-14-8-24/h1,3,7-21H,2,4-6H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jsesgcftbcuelb-yxgitglmsa-j/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jsesgcftbcuelb-yxgitglmsa-j/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;

description: dataset for mass spectrometry (MS)
DOI: 10.14272/jsesgcftbcuelb-yxgitglmsa-j/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/jsesgcftbcuelb-yxgitglmsa-j.2
title: C48H48I4N4
title: InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;

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/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;, and canonical SMILES descriptor[cheminf_000007]: C[n+]1cccc(c1)/C=C/c1cc2CCc3cc(c(CCc1cc2/C=C/c1ccc[n+](c1)C)cc3/C=C/c1ccc[n+](c1)C)/C=C/c1ccc[n+](c1)C.[I-].[I-].[I-].[I-], 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-25489

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/jsesgcftbcuelb-yxgitglmsa-j/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jsesgcftbcuelb-yxgitglmsa-j/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-5-9-37(33-49)13-17-41-29-46-23-24-48-32-43(19-15-39-11-7-27-51(3)35-39)47(31-44(48)20-16-40-12-8-28-52(4)36-40)22-21-45(41)30-42(46)18-14-38-10-6-26-50(2)34-38;;;;/h5-20,25-36H,21-24H2,1-4H3;4*1H/q+4;;;;/p-4/b17-13+,18-14+,19-15+,20-16+;;;;

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nbcovcgbturkld-ikeuxfgvsa-j/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-17-37(18-26-49)5-9-41-33-46-15-16-48-36-43(11-7-39-21-29-51(3)30-22-39)47(35-44(48)12-8-40-23-31-52(4)32-24-40)14-13-45(41)34-42(46)10-6-38-19-27-50(2)28-20-38;;;;/h5-12,17-36H,13-16H2,1-4H3;4*1H/q+4;;;;/p-4/b9-5+,10-6+,11-7+,12-8+;;;;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.zmf337
title: Occurrence Download

description: A dataset containing 2048 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Solidago canadensis var. canadensis"
 ]
}

 The dataset includes 2048 records from 60 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0018931-240626123714530/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/nbcovcgbturkld-ikeuxfgvsa-j/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-17-37(18-26-49)5-9-41-33-46-15-16-48-36-43(11-7-39-21-29-51(3)30-22-39)47(35-44(48)12-8-40-23-31-52(4)32-24-40)14-13-45(41)34-42(46)10-6-38-19-27-50(2)28-20-38;;;;/h5-12,17-36H,13-16H2,1-4H3;4*1H/q+4;;;;/p-4/b9-5+,10-6+,11-7+,12-8+;;;;

description: dataset for mass spectrometry (MS)
DOI: 10.14272/nbcovcgbturkld-ikeuxfgvsa-j/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-17-37(18-26-49)5-9-41-33-46-15-16-48-36-43(11-7-39-21-29-51(3)30-22-39)47(35-44(48)12-8-40-23-31-52(4)32-24-40)14-13-45(41)34-42(46)10-6-38-19-27-50(2)28-20-38;;;;/h5-12,17-36H,13-16H2,1-4H3;4*1H/q+4;;;;/p-4/b9-5+,10-6+,11-7+,12-8+;;;;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/nbcovcgbturkld-ikeuxfgvsa-j.2
title: C48H48I4N4
title: InChI=1S/C48H48N4.4HI/c1-49-25-17-37(18-26-49)5-9-41-33-46-15-16-48-36-43(11-7-39-21-29-51(3)30-22-39)47(35-44(48)12-8-40-23-31-52(4)32-24-40)14-13-45(41)34-42(46)10-6-38-19-27-50(2)28-20-38;;;;/h5-12,17-36H,13-16H2,1-4H3;4*1H/q+4;;;;/p-4/b9-5+,10-6+,11-7+,12-8+;;;;

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/C48H48N4.4HI/c1-49-25-17-37(18-26-49)5-9-41-33-46-15-16-48-36-43(11-7-39-21-29-51(3)30-22-39)47(35-44(48)12-8-40-23-31-52(4)32-24-40)14-13-45(41)34-42(46)10-6-38-19-27-50(2)28-20-38;;;;/h5-12,17-36H,13-16H2,1-4H3;4*1H/q+4;;;;/p-4/b9-5+,10-6+,11-7+,12-8+;;;;, and canonical SMILES descriptor[cheminf_000007]: C[n+]1ccc(cc1)/C=C/c1cc2CCc3cc(c(CCc1cc2/C=C/c1cc[n+](cc1)C)cc3/C=C/c1cc[n+](cc1)C)/C=C/c1cc[n+](cc1)C.[I-].[I-].[I-].[I-], 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-25476

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/nbcovcgbturkld-ikeuxfgvsa-j/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C48H48N4.4HI/c1-49-25-17-37(18-26-49)5-9-41-33-46-15-16-48-36-43(11-7-39-21-29-51(3)30-22-39)47(35-44(48)12-8-40-23-31-52(4)32-24-40)14-13-45(41)34-42(46)10-6-38-19-27-50(2)28-20-38;;;;/h5-12,17-36H,13-16H2,1-4H3;4*1H/q+4;;;;/p-4/b9-5+,10-6+,11-7+,12-8+;;;;

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.25345/c5571805k
title: MassIVE MSV000095279 - Allergomics: Effect of parvalbumin in the proteome of mouse splenocytes
title: A DIA-SWATH analysis was done to study the effect of....
DOI: 10.14272/mrapwjutwdryoq-oknoedmosa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C44H36N4/c1-5-25-45-41(9-1)21-17-37-29-34-15-16-36-32-39(19-23-43-11-3-7-27-47-43)35(31-40(36)20-24-44-12-4-8-28-48-44)14-13-33(37)30-38(34)18-22-42-10-2-6-26-46-42/h1-12,17-32H,13-16H2/b21-17+,22-18+,23-19+,24-20+

description: dataset for mass spectrometry (MS)
DOI: 10.14272/mrapwjutwdryoq-oknoedmosa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H36N4/c1-5-25-45-41(9-1)21-17-37-29-34-15-16-36-32-39(19-23-43-11-3-7-27-47-43)35(31-40(36)20-24-44-12-4-8-28-48-44)14-13-33(37)30-38(34)18-22-42-10-2-6-26-46-42/h1-12,17-32H,13-16H2/b21-17+,22-18+,23-19+,24-20+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mrapwjutwdryoq-oknoedmosa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H36N4/c1-5-25-45-41(9-1)21-17-37-29-34-15-16-36-32-39(19-23-43-11-3-7-27-47-43)35(31-40(36)20-24-44-12-4-8-28-48-44)14-13-33(37)30-38(34)18-22-42-10-2-6-26-46-42/h1-12,17-32H,13-16H2/b21-17+,22-18+,23-19+,24-20+

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