cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.15468/dd.5j8qvx
title: Test for derived dataset

description: This data was filtered using a fake protocol
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0002337
title: electrospray ionisation quadrupole detection (ESI Q Trap) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for electrospray ionisation quadrupole detection (ESI Q Trap)
DOI: 10.15468/dd.txwrky
title: Test for derived dataset

description: This data was filtered using a fake protocol
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n.1
title: 3-chloro-3-(4-fluorophenyl)-3H-diazirine
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

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/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H, and canonical SMILES descriptor[cheminf_000007]: ClC1(N=N1)c1ccc(cc1)F, and by the IUPAC name[cheminf_000107]: 3-chloro-3-(4-fluorophenyl)diazirine.
 
 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-40465

 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:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0002337 | electrospray ionisation quadrupole detection (ESI Q Trap)
 
 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/flyyzezhblzqcj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/flyyzezhblzqcj-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (3-chloro-3-(4-fluorophenyl)diazirine)
title: InChI=1S/C7H4ClFN2/c8-7(10-11-7)5-1-3-6(9)4-2-5/h1-4H

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ryajkqrfxwfnaf-uhfffaoysa-n.1
title: (rac)-5-methoxy-2-([2.2]paracyclophan-4-yl)1H-indole
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

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/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)cc([nH]2)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-39397

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 64.2 - 81.5 (°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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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)
 
 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/ryajkqrfxwfnaf-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H23NO/c1-27-22-12-13-24-21(15-22)16-25(26-24)23-14-19-7-6-17-2-4-18(5-3-17)8-10-20(23)11-9-19/h2-5,9,11-16,26H,6-8,10H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.5281/zenodo.7054412
title: Documents presenting past climate change adaptations (2008 - 2020)

description: Using a systematic review approach, we identified a global dataset of 301 reported adaptation responses of small-scale fishers to climate change. Here we show the references of the selected documents (n = 60) through the systematic review from which the adaptation responses for data analysis were extracted.
description: Supplementary Data 5
DOI: 10.5281/zenodo.7054413
title: Documents presenting past climate change adaptations (2008 - 2020)

description: Using a systematic review approach, we identified a global dataset of 301 reported adaptation responses of small-scale fishers to climate change. Here we show the references of the selected documents (n = 60) through the systematic review from which the adaptation responses for data analysis were extracted.
description: Supplementary Data 5
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n.1
title: (rac)-5-bromo-2,11-dithia[3.3]paracyclophane
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

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/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2CSCc3ccc(CSCc1cc2)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-39435

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 192.5 - 228.4 (°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:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 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/wfgumamxhlaepg-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wfgumamxhlaepg-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C16H15BrS2/c17-16-7-14-5-6-15(16)11-19-9-13-3-1-12(2-4-13)8-18-10-14/h1-7H,8-11H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.5281/zenodo.11234650
title: ERA5-Land selected indicators daily aggregates for Africa, 2006

description: This deposit contains NetCDF files with daily aggregates from Copernicus Era5-Land for eight selected indicators, covering Africa for 2006.

Each file represents one indicator aggregation for one month of the year. Inside each NetCDF file, the layers contain the daily aggregates.

For 2m dewpoint pressure, 10m u-component of wind, 10m v-component of wind, surface pressure, the mean function was used for aggregation. For total precipitation, the sum function was used for aggregation. For 2m temperature, the functions maximum, mean, and minimum were used for aggregation.

Those files were created using the KrigR package.
DOI: 10.5281/zenodo.11234651
title: ERA5-Land selected indicators daily aggregates for Africa, 2006

description: This deposit contains NetCDF files with daily aggregates from Copernicus Era5-Land for eight selected indicators, covering Africa for 2006.

Each file represents one indicator aggregation for one month of the year. Inside each NetCDF file, the layers contain the daily aggregates.

For 2m dewpoint pressure, 10m u-component of wind, 10m v-component of wind, surface pressure, the mean function was used for aggregation. For total precipitation, the sum function was used for aggregation. For 2m temperature, the functions maximum, mean, and minimum were used for aggregation.

Those files were created using the KrigR package.
DOI: 10.15468/dl.awvv6e
title: Occurrence Download

description: A dataset containing 1652 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Diabrotica virgifera LeConte, 1868)",
 "HasCoordinate is true"
 ]
}

 The dataset includes 1652 records from 31 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0026403-240506114902167/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/umeuubqhjxgoaf-uhfffaoysa-n.1
title: (rac)-2-([2.2]paracyclophan-4-yl)-1H-indole
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,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/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2, and canonical SMILES descriptor[cheminf_000007]: c1ccc2c(c1)[nH]c(c2)c1cc2CCc3ccc(CCc1cc2)cc3, and by the IUPAC name[cheminf_000107]: 2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole.
 
 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-39445

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 61.2 - 70.8 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000599 | correlation spectroscopy (COSY)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/umeuubqhjxgoaf-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (2-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)-1H-indole)
title: InChI=1S/C24H21N/c1-2-4-23-21(3-1)16-24(25-23)22-15-19-10-9-17-5-7-18(8-6-17)11-13-20(22)14-12-19/h1-8,12,14-16,25H,9-11,13H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/yhtzbtbmdmixtf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-bromo-1-(5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl)ethanone)
title: InChI=1S/C18H17BrO/c19-12-18(20)17-11-15-6-5-13-1-3-14(4-2-13)7-9-16(17)10-8-15/h1-4,8,10-11H,5-7,9,12H2

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

description: dataset for distortionless enhancement with polarization transfer (DEPT)