cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/lmtlwtvjfryxdo-uhfffaoysa-n.1
title: 3-iodo-2-methyl-cyclopent-2-en-1-one
title: InChI=1S/C6H7IO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3

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/C6H7IO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CC1=C(I)CCC1=O, and by the IUPAC name[cheminf_000107]: 3-iodo-2-methylcyclopent-2-en-1-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-57442

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 70.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/lmtlwtvjfryxdo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-iodo-2-methylcyclopent-2-en-1-one)
title: InChI=1S/C6H7IO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lmtlwtvjfryxdo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-iodo-2-methylcyclopent-2-en-1-one)
title: InChI=1S/C6H7IO/c1-4-5(7)2-3-6(4)8/h2-3H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jivydupdrzgikl-uhfffaoysa-n.1
title: 3-(2-bromophenyl)-2-methylcyclopent-2-en-1-one
title: InChI=1S/C12H11BrO/c1-8-9(6-7-12(8)14)10-4-2-3-5-11(10)13/h2-5H,6-7H2,1H3

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/C12H11BrO/c1-8-9(6-7-12(8)14)10-4-2-3-5-11(10)13/h2-5H,6-7H2,1H3, and canonical SMILES descriptor[cheminf_000007]: O=C1CCC(=C1C)c1ccccc1Br, 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-57448

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 52.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/jivydupdrzgikl-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C12H11BrO/c1-8-9(6-7-12(8)14)10-4-2-3-5-11(10)13/h2-5H,6-7H2,1H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/jivydupdrzgikl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H11BrO/c1-8-9(6-7-12(8)14)10-4-2-3-5-11(10)13/h2-5H,6-7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jivydupdrzgikl-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C12H11BrO/c1-8-9(6-7-12(8)14)10-4-2-3-5-11(10)13/h2-5H,6-7H2,1H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/jivydupdrzgikl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H11BrO/c1-8-9(6-7-12(8)14)10-4-2-3-5-11(10)13/h2-5H,6-7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wdxncpivwmursv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wdxncpivwmursv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wdxncpivwmursv-uhfffaoysa-n.1
title: 3-([1,1'-biphenyl]-2-yl)-2-methylcyclopent-2-en-1-one
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3

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/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CC1=C(CCC1=O)c1ccccc1c1ccccc1, 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-57452

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 95.0 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 CHMO:0000292 | ultraviolet-visible spectrophotometry (UV-VIS)
 
 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/wdxncpivwmursv-attuobahsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/i2D,3D,4D,7D,8D

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wdxncpivwmursv-attuobahsa-n.1
title: 3-([1,1'-biphenyl]-2-yl-2',3',4',5',6'-d5)-2-methylcyclopent-2-en-1-one
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/i2D,3D,4D,7D,8D

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/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/i2D,3D,4D,7D,8D, and canonical SMILES descriptor[cheminf_000007]: [2H]c1c([2H])c([2H])c(c(c1[2H])c1ccccc1C1=C(C)C(=O)CC1)[2H], 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-57457

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/wdxncpivwmursv-attuobahsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/i2D,3D,4D,7D,8D

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/wdxncpivwmursv-attuobahsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16O/c1-13-15(11-12-18(13)19)17-10-6-5-9-16(17)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3/i2D,3D,4D,7D,8D

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dmhkizvfuqntpz-qrqlozeosa-n/chmo0001151
title: 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY) ()
title: InChI=1S/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1

description: dataset for 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
DOI: 10.14272/dmhkizvfuqntpz-qrqlozeosa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/dmhkizvfuqntpz-qrqlozeosa-n/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/dmhkizvfuqntpz-qrqlozeosa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/dmhkizvfuqntpz-qrqlozeosa-n.1
title: (1R,3aR,11bS)-10,11b-Dimethyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-ol
title: InChI=1S/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1

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/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc2-c3ccccc3[C@@H]3[C@](c2c1)(C)[C@H](O)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-57571

 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:0001151 | 1H--1H nuclear Overhauser enhancement spectroscopy (1H-1H NOESY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 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/dmhkizvfuqntpz-qrqlozeosa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H20O/c1-12-7-8-15-13-5-3-4-6-14(13)16-9-10-18(20)19(16,2)17(15)11-12/h3-8,11,16,18,20H,9-10H2,1-2H3/t16-,18-,19+/m1/s1

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/hlzmcdatugpjnl-uhfffaoysa-n/chmo0000485
title: high-resolution electrospray ionisation mass spectrometry (HRESIMS) ()
title: InChI=1S/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3

description: dataset for high-resolution electrospray ionisation mass spectrometry (HRESIMS)
DOI: 10.14272/hlzmcdatugpjnl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hlzmcdatugpjnl-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
DOI: 10.14272/hlzmcdatugpjnl-uhfffaoysa-n.1
title: 2-methyl-3-(4'-methyl-[1,1'-biphenyl]-2-yl)cyclopent-2-en-1-one
title: InChI=1S/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3

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/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)c1ccccc1C1=C(C)C(=O)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-57463

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 142.0 (°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:0000485 | high-resolution electrospray ionisation mass spectrometry (HRESIMS)
 
 CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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/hlzmcdatugpjnl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H18O/c1-13-7-9-15(10-8-13)17-5-3-4-6-18(17)16-11-12-19(20)14(16)2/h3-10H,11-12H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sfwavjvilkduqg-zfdxrjsusa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1/i4D,5D,8D,9D,16D

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/sfwavjvilkduqg-zfdxrjsusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1/i4D,5D,8D,9D,16D

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sfwavjvilkduqg-zfdxrjsusa-n.1
title: (3aR,11bS)-11b-methyl-2,3,3a,11b-tetrahydro-1H-cyclopenta[l]phenanthren-1-one-3a,8,9,10,11-d5
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1/i4D,5D,8D,9D,16D

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/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1/i4D,5D,8D,9D,16D, and canonical SMILES descriptor[cheminf_000007]: [2H]c1c([2H])c([2H])c2-c3ccccc3[C@@]3([C@](c2c1[2H])(C)C(=O)CC3)[2H], 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-57558

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 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/sfwavjvilkduqg-zfdxrjsusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1/i4D,5D,8D,9D,16D

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sfwavjvilkduqg-sjlpkxtdsa-n/chmo0002136.2
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/sfwavjvilkduqg-sjlpkxtdsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sfwavjvilkduqg-sjlpkxtdsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/sfwavjvilkduqg-sjlpkxtdsa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16O/c1-18-15-9-5-4-8-13(15)12-6-2-3-7-14(12)16(18)10-11-17(18)19/h2-9,16H,10-11H2,1H3/t16-,18-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)