cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/jmlpauuhqxpkjb-uhfffaoysa-n/chmo0000482
title: electrospray ionisation mass spectrometry (ESMS) (2-(2,6-difluoro-4-propylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane)
title: InChI=1S/C14H19BF2O2/c1-4-5-10-6-11(16)13(12(17)7-10)15-18-8-14(2,3)9-19-15/h6-7H,4-5,8-9H2,1-3H3

description: dataset for electrospray ionisation mass spectrometry (ESMS)
DOI: 10.14272/jmlpauuhqxpkjb-uhfffaoysa-n.1
title: C14H19BF2O2
title: InChI=1S/C14H19BF2O2/c1-4-5-10-6-11(16)13(12(17)7-10)15-18-8-14(2,3)9-19-15/h6-7H,4-5,8-9H2,1-3H3

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/C14H19BF2O2/c1-4-5-10-6-11(16)13(12(17)7-10)15-18-8-14(2,3)9-19-15/h6-7H,4-5,8-9H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: CCCc1cc(F)c(c(c1)F)B1OCC(CO1)(C)C, and by the IUPAC name[cheminf_000107]: 2-(2,6-difluoro-4-propylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane.
 
 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-45585

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000482 | electrospray ionisation mass spectrometry (ESMS)
 
 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/jmlpauuhqxpkjb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-(2,6-difluoro-4-propylphenyl)-5,5-dimethyl-1,3,2-dioxaborinane)
title: InChI=1S/C14H19BF2O2/c1-4-5-10-6-11(16)13(12(17)7-10)15-18-8-14(2,3)9-19-15/h6-7H,4-5,8-9H2,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.15468/dl.rj2kw5
title: Occurrence Download

description: A dataset containing 19 species occurrences available in GBIF matching the query:
{
 "and" : [
 "BasisOfRecord is Specimen",
 "Month is December",
 "TaxonKey is Campephilus magellanicus (P.P.King, 1827)"
 ]
}

 The dataset includes 19 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003232-250214102907787/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000482
title: electrospray ionisation mass spectrometry (ESMS) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for electrospray ionisation mass spectrometry (ESMS)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n.1
title: C24H23F2I
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/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/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: CC[C@H](CCc1ccc(cc1)c1ccc(c(c1F)F)c1ccc(cc1)I)C, and by the IUPAC name[cheminf_000107]: 2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene.
 
 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-45629

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000482 | electrospray ionisation mass spectrometry (ESMS)
 
 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/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/xfrbrwryxkxfks-mrxnpfedsa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) (2,3-difluoro-1-(4-iodophenyl)-4-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-14-15-22(24(26)23(21)25)19-10-12-20(27)13-11-19/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.15468/dl.a43y5p
title: Occurrence Download

description: A dataset containing 30 species occurrences available in GBIF matching the query:
{
 "and" : [
 "Country is Germany",
 "GadmGid is DEU.3_1",
 "OccurrenceStatus is Present",
 "TaxonKey is Thymelicus sylvestris (Poda, 1761)"
 ]
}

 The dataset includes 30 records from 5 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0003233-250214102907787/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000482
title: electrospray ionisation mass spectrometry (ESMS) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for electrospray ionisation mass spectrometry (ESMS)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/vxsgkfiisfekeb-uhfffaoysa-n.1
title: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

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/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3, and canonical SMILES descriptor[cheminf_000007]: Fc1c(ccc(c1F)[Si](C)(C)C)B1OCC(CO1)(C)C, and by the IUPAC name[cheminf_000107]: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane.
 
 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-45251

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0000482 | electrospray ionisation mass spectrometry (ESMS)
 
 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/vxsgkfiisfekeb-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)-2,3-difluorophenyl]-trimethylsilane)
title: InChI=1S/C14H21BF2O2Si/c1-14(2)8-18-15(19-9-14)10-6-7-11(20(3,4)5)13(17)12(10)16/h6-7H,8-9H2,1-5H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sruklnbhehwdar-uhfffaoysa-n.1
title: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

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/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3, and canonical SMILES descriptor[cheminf_000007]: CC1(C)COB(OC1)c1ccc(cc1)[Si](C)(C)C, and by the IUPAC name[cheminf_000107]: [4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane.
 
 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-45534

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/sruklnbhehwdar-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ([4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl]-trimethylsilane)
title: InChI=1S/C14H23BO2Si/c1-14(2)10-16-15(17-11-14)12-6-8-13(9-7-12)18(3,4)5/h6-9H,10-11H2,1-5H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/foyzqzhrduiomk-mrxnpfedsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-fluoro-4-(3-fluoro-4-iodophenyl)-1-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-12-10-19(14-22(21)25)20-11-13-24(27)23(26)15-20/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/foyzqzhrduiomk-mrxnpfedsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) (2-fluoro-4-(3-fluoro-4-iodophenyl)-1-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-12-10-19(14-22(21)25)20-11-13-24(27)23(26)15-20/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/foyzqzhrduiomk-mrxnpfedsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-fluoro-4-(3-fluoro-4-iodophenyl)-1-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-12-10-19(14-22(21)25)20-11-13-24(27)23(26)15-20/h6-16H,3-5H2,1-2H3/t16-/m1/s1

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/foyzqzhrduiomk-mrxnpfedsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-fluoro-4-(3-fluoro-4-iodophenyl)-1-[4-[(3R)-3-methylpentyl]phenyl]benzene)
title: InChI=1S/C24H23F2I/c1-3-16(2)4-5-17-6-8-18(9-7-17)21-12-10-19(14-22(21)25)20-11-13-24(27)23(26)15-20/h6-16H,3-5H2,1-2H3/t16-/m1/s1

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