cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/fksbfevpbxwwsq-uhfffaoysa-n.1
title: (rac)-12-(2-(tert-butyl)cycloprop-2-en-1-yl)-[2.2]paracyclophane
title: InChI=1S/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3

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/C23H26/c1-23(2,3)22-15-21(22)20-14-18-9-8-16-4-6-17(7-5-16)10-12-19(20)13-11-18/h4-7,11,13-15,21H,8-10,12H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CC(C1=CC1c1cc2ccc1CCc1ccc(CC2)cc1)(C)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-58300

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 86.8 (°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: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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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: 10.5281/zenodo.18316145
title: Teste zenodo

description: Testando o zenodo
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h.1
title: (rac)-12-(2,3-dipropylcycloprop-2-en-1-yl)ium)-[2.2]paracyclophane hexachloroantimonate
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

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/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6, and canonical SMILES descriptor[cheminf_000007]: Cl[Sb](Cl)(Cl)(Cl)Cl.CCCC1=C([C+]1c1cc2ccc1CCc1ccc(CC2)cc1)CCC.[Cl-], 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-57288

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 138.5 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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)
 
 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/zsejezicwycubo-uhfffaoysa-h/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/zsejezicwycubo-uhfffaoysa-h/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H29.6ClH.Sb/c1-3-5-22-23(6-4-2)25(22)24-17-20-12-11-18-7-9-19(10-8-18)13-15-21(24)16-14-20;;;;;;;/h7-10,14,16-17H,3-6,11-13,15H2,1-2H3;6*1H;/q+1;;;;;;;+5/p-6

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.5281/zenodo.18317486
title: Sporobolus aeneus (Trin.) Kunth. In: Marchesi E., Mailhos A. & Bonifacino J.M. (Eds.). Flora Uruguaya: Flora Vascular del Uruguay. ISSN 3121-2050, V. 1.0.

description: Citable snapshot. Includes PDF and CSV of collections. Date: January 13th, 2026 at 16:55
DOI: 10.5281/zenodo.18317487
title: Sporobolus aeneus (Trin.) Kunth. In: Marchesi E., Mailhos A. & Bonifacino J.M. (Eds.). Flora Uruguaya: Flora Vascular del Uruguay. ISSN 3121-2050, V. 1.0.

description: Citable snapshot. Includes PDF and CSV of collections. Date: January 13th, 2026 at 16:55
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n.1
title: 2-(trifluoromethyl)benzenesulfonohydrazide
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

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/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2, and canonical SMILES descriptor[cheminf_000007]: NNS(=O)(=O)c1ccccc1C(F)(F)F, and by the IUPAC name[cheminf_000107]: 2-(trifluoromethyl)benzenesulfonohydrazide.
 
 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-49703

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 119.0 (°C)
 Boiling point descriptor[CHEMINF_000257]: 
 Refractive index descriptor[CHEMINF_000253]:

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/issxdmnixwmhrb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/issxdmnixwmhrb-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (2-(trifluoromethyl)benzenesulfonohydrazide)
title: InChI=1S/C7H7F3N2O2S/c8-7(9,10)5-3-1-2-4-6(5)15(13,14)12-11/h1-4,12H,11H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n.1
title: (rac)-12-(2,3-dimethylcycloprop-2-en-1-yl)-1,4(1,4)-dibenzenacyclohexaphane
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,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/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CC1=C(C1c1cc2CCc3ccc(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-49559

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 85.2 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pwdvdrmymfxqoh-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C21H22/c1-14-15(2)21(14)20-13-18-8-7-16-3-5-17(6-4-16)9-11-19(20)12-10-18/h3-6,10,12-13,21H,7-9,11H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.5281/zenodo.18317488
title: Thyrsanthema exscapa (Pers.) Kuntze. In: Marchesi E., Mailhos A. & Bonifacino J.M. (Eds.). Flora Uruguaya: Flora Vascular del Uruguay. ISSN 3121-2050, V. 1.0.

description: Citable snapshot. Includes PDF and CSV of collections. Date: January 13th, 2026 at 16:55
DOI: 10.5281/zenodo.18317489
title: Thyrsanthema exscapa (Pers.) Kuntze. In: Marchesi E., Mailhos A. & Bonifacino J.M. (Eds.). Flora Uruguaya: Flora Vascular del Uruguay. ISSN 3121-2050, V. 1.0.

description: Citable snapshot. Includes PDF and CSV of collections. Date: January 13th, 2026 at 16:55
DOI: 10.14272/nqmguyizdfqtku-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H26/c1-3-20-21(4-2)23(20)22-15-18-10-9-16-5-7-17(8-6-16)11-13-19(22)14-12-18/h5-8,12,14-15,23H,3-4,9-11,13H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/nqmguyizdfqtku-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H26/c1-3-20-21(4-2)23(20)22-15-18-10-9-16-5-7-17(8-6-16)11-13-19(22)14-12-18/h5-8,12,14-15,23H,3-4,9-11,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nqmguyizdfqtku-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C23H26/c1-3-20-21(4-2)23(20)22-15-18-10-9-16-5-7-17(8-6-16)11-13-19(22)14-12-18/h5-8,12,14-15,23H,3-4,9-11,13H2,1-2H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/nqmguyizdfqtku-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C23H26/c1-3-20-21(4-2)23(20)22-15-18-10-9-16-5-7-17(8-6-16)11-13-19(22)14-12-18/h5-8,12,14-15,23H,3-4,9-11,13H2,1-2H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/nqmguyizdfqtku-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H26/c1-3-20-21(4-2)23(20)22-15-18-10-9-16-5-7-17(8-6-16)11-13-19(22)14-12-18/h5-8,12,14-15,23H,3-4,9-11,13H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/nqmguyizdfqtku-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H26/c1-3-20-21(4-2)23(20)22-15-18-10-9-16-5-7-17(8-6-16)11-13-19(22)14-12-18/h5-8,12,14-15,23H,3-4,9-11,13H2,1-2H3

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