cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/hlpbpysfvpiheh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C60H76N4S5Si2/c1-5-9-13-17-21-25-33-70(34-26-22-18-14-10-6-2)53-39-51(49-31-29-47(65-49)37-45(41-61)42-62)67-55(53)57-59(70)60-58(69-57)56-54(40-52(68-56)50-32-30-48(66-50)38-46(43-63)44-64)71(60,35-27-23-19-15-11-7-3)36-28-24-20-16-12-8-4/h29-32,37-40H,5-28,33-36H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n.1
title: C77H56N4O
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

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/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H, and canonical SMILES descriptor[cheminf_000007]: O=C1C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1, 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-56223

 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: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)
 
 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)
 
 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/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xxfhpnbsmjvymq-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C77H56N4O/c82-77-75(59-45-53-71(54-46-59)80(65-33-17-5-18-34-65)66-35-19-6-20-36-66)73(57-41-49-69(50-42-57)78(61-25-9-1-10-26-61)62-27-11-2-12-28-62)74(58-43-51-70(52-44-58)79(63-29-13-3-14-30-63)64-31-15-4-16-32-64)76(77)60-47-55-72(56-48-60)81(67-37-21-7-22-38-67)68-39-23-8-24-40-68/h1-56H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n.1
title: 1-methyl-4-(4-methylphenyl)benzene
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,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/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)c1ccc(cc1)C, and by the IUPAC name[cheminf_000107]: 1-methyl-4-(4-methylphenyl)benzene.
 
 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-56006

 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: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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H 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/rztdesrvpfkcbh-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rztdesrvpfkcbh-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-methyl-4-(4-methylphenyl)benzene)
title: InChI=1S/C14H14/c1-11-3-7-13(8-4-11)14-9-5-12(2)6-10-14/h3-10H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n.1
title: C63H43N3S2
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

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/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H, and canonical SMILES descriptor[cheminf_000007]: c1ccc(cc1)N1c2ccccc2C2(c3c1cccc3)c1cc(sc1-c1c2cc(s1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1, 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-56283

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 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/witpkwrephzrbq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/witpkwrephzrbq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C63H43N3S2/c1-6-20-46(21-7-1)64(47-22-8-2-9-23-47)51-38-34-44(35-39-51)59-42-55-61(67-59)62-56(63(55)53-30-16-18-32-57(53)66(50-28-14-5-15-29-50)58-33-19-17-31-54(58)63)43-60(68-62)45-36-40-52(41-37-45)65(48-24-10-3-11-25-48)49-26-12-4-13-27-49/h1-43H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.15468/dl.avvpwk
title: Occurrence Download

description: A dataset containing 69 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Thyridia psidii",
 "Country is Colombia"
 ]
}

 The dataset includes 69 records from 18 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0044332-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n.1
title: 2-[(Z)-2-nitroethenyl]thiophene
title: InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-

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/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)/C=C\c1cccs1, and by the IUPAC name[cheminf_000107]: 2-[(Z)-2-nitroethenyl]thiophene.
 
 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-56038

 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:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H 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/utpowffibwoqrk-arjawskdsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[(Z)-2-nitroethenyl]thiophene)
title: InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[(Z)-2-nitroethenyl]thiophene)
title: InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[(Z)-2-nitroethenyl]thiophene)
title: InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-[(Z)-2-nitroethenyl]thiophene)
title: InChI=1S/C6H5NO2S/c8-7(9)4-3-6-2-1-5-10-6/h1-5H/b4-3-

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