cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n.1
title: C63H50O2S12
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

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/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3, and canonical SMILES descriptor[cheminf_000007]: COC1(OC)C(=C(C(=C1c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)C)c1sc(c(c1)c1ccc(s1)C)c1ccc(s1)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]:
 
 CC(O)=O
 
 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-59108

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C 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/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ovmmjphkrlrvbm-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C63H50O2S12/c1-31-11-19-43(66-31)39-27-51(74-59(39)47-23-15-35(5)70-47)55-56(52-28-40(44-20-12-32(2)67-44)60(75-52)48-24-16-36(6)71-48)58(54-30-42(46-22-14-34(4)69-46)62(77-54)50-26-18-38(8)73-50)63(64-9,65-10)57(55)53-29-41(45-21-13-33(3)68-45)61(76-53)49-25-17-37(7)72-49/h11-30H,1-10H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n.2
title: 5-bromobenzene-1,2,3-triol
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

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/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(O)c(c(c1)O)O, and by the IUPAC name[cheminf_000107]: 5-bromobenzene-1,2,3-triol.
 
 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-59124

 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: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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/gzkwulqsppfvmv-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gzkwulqsppfvmv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (5-bromobenzene-1,2,3-triol)
title: InChI=1S/C6H5BrO3/c7-3-1-4(8)6(10)5(9)2-3/h1-2,8-10H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n.1
title: C46H70Br2N2S4Si2
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

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/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCn1c2c(Br)c(sc2c2c1cc(s2)[Si](C(C)C)(C(C)C)C(C)C)c1sc2c(c1Br)n(c1c2sc(c1)[Si](C(C)C)(C(C)C)C(C)C)CCCCCC, 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]:
 
 CC(O)=O
 
 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-59132

 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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)
 
 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/aoargxpdoyqbmg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aoargxpdoyqbmg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C46H70Br2N2S4Si2/c1-15-17-19-21-23-49-33-25-35(55(27(3)4,28(5)6)29(7)8)51-41(33)45-39(49)37(47)43(53-45)44-38(48)40-46(54-44)42-34(50(40)24-22-20-18-16-2)26-36(52-42)56(30(9)10,31(11)12)32(13)14/h25-32H,15-24H2,1-14H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n.1
title: trimethyl(thiophen-2-yl)silane
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,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/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3, and canonical SMILES descriptor[cheminf_000007]: C[Si](c1cccs1)(C)C, and by the IUPAC name[cheminf_000107]: trimethyl(thiophen-2-yl)silane.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CC(O)=O
 
 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-59140

 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: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)
 
 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: 10.15468/dl.czefpf
title: Occurrence Download

description: A dataset containing 3745856 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is one of (Plantae, Undaria pinnatifida, Lindavia intermedia)",
 "Country is New Zealand",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 0",
 "DecimalLongitude is greater than or equal to -180",
 "DecimalLatitude is greater than or equal to -90",
 {
 "not" : {
 "or" : [
 "Issue is Zero coordinate",
 "Issue is Coordinate out of range",
 "Issue is Country coordinate mismatch"
 ]
 }
 }
 ]
}

 The dataset includes 3745856 records from 310 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0046506-251120083545085/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oanglgszpsfvdy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (trimethyl(thiophen-2-yl)silane)
title: InChI=1S/C7H12SSi/c1-9(2,3)7-5-4-6-8-7/h4-6H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/miogqqggoczkbx-uhfffaoysa-n.1
title: trimethyl-(2-propan-2-ylphenyl)stannane
title: InChI=1S/C9H11.3CH3.Sn/c1-8(2)9-6-4-3-5-7-9;;;;/h3-6,8H,1-2H3;3*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/C9H11.3CH3.Sn/c1-8(2)9-6-4-3-5-7-9;;;;/h3-6,8H,1-2H3;3*1H3;, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccccc1[Sn](C)(C)C)C, and by the IUPAC name[cheminf_000107]: trimethyl-(2-propan-2-ylphenyl)stannane.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 CC(O)=O
 
 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-58985

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

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/miogqqggoczkbx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (trimethyl-(2-propan-2-ylphenyl)stannane)
title: InChI=1S/C9H11.3CH3.Sn/c1-8(2)9-6-4-3-5-7-9;;;;/h3-6,8H,1-2H3;3*1H3;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/miogqqggoczkbx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (trimethyl-(2-propan-2-ylphenyl)stannane)
title: InChI=1S/C9H11.3CH3.Sn/c1-8(2)9-6-4-3-5-7-9;;;;/h3-6,8H,1-2H3;3*1H3;

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