cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (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 single quantum coherence (1H-13C HSQC)
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/utpowffibwoqrk-arjawskdsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H 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 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ptmadzrdnydxtm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[[5-[5-[14-[5-[5-(2,2-dicyanoethenyl)-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C76H94N6S7/c1-9-17-23-27-33-55-39-67(83-61(55)37-53(45-77)46-78)71-57(35-29-25-19-11-3)41-63(85-71)65-43-59-73(87-65)75-69(81(59)49-51(15-7)31-21-13-5)70-76(89-75)74-60(82(70)50-52(16-8)32-22-14-6)44-66(88-74)64-42-58(36-30-26-20-12-4)72(86-64)68-40-56(34-28-24-18-10-2)62(84-68)38-54(47-79)48-80/h37-44,51-52H,9-36,49-50H2,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n.1
title: C33H33BrS5
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

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/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2, and canonical SMILES descriptor[cheminf_000007]: BrCCCCCc1cc(sc1c1ccc(s1)c1cc2c(s1)CCCC2)c1ccc(s1)c1cc2c(s1)CCCC2, 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-55966

 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: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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/vflpbzpyznezdz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/vflpbzpyznezdz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C33H33BrS5/c34-17-7-1-2-10-23-20-32(28-14-13-26(37-28)30-18-21-8-3-5-11-24(21)35-30)39-33(23)29-16-15-27(38-29)31-19-22-9-4-6-12-25(22)36-31/h13-16,18-20H,1-12,17H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n.1
title: 2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

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/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)C=C(C#N)C#N)C=C(C#N)C#N)CC, and by the IUPAC name[cheminf_000107]: 2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile.
 
 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-58313

 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: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: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/wfuizuuecrfdes-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.15468/dl.kyar8e
title: Occurrence Download

description: A dataset containing 46 species occurrences available in GBIF matching the query:
{
 "Geometry" : [
 "POLYGON ((-110.3688 26.54913, -110.2188 26.54913, -110.2188 26.69913, -110.3688 26.69913, -110.3688 26.54913))"
 ]
}

 The dataset includes 46 records from 6 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0044334-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/wfuizuuecrfdes-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-[[14-(2,2-dicyanoethenyl)-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]propanedinitrile)
title: InChI=1S/C36H38N6S3/c1-5-9-11-23(7-3)21-41-29-15-27(13-25(17-37)18-38)43-33(29)35-31(41)32-36(45-35)34-30(16-28(44-34)14-26(19-39)20-40)42(32)22-24(8-4)12-10-6-2/h13-16,23-24H,5-12,21-22H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.15468/dl.adyr86
title: Occurrence Download

description: A dataset containing 9133 species occurrences available in GBIF matching the query:
{
 "TaxonKey" : [
 "is Hemiclepsis"
 ]
}

 The dataset includes 9133 records from 114 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0044333-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/bmbrodyqlvmxry-uhfffaoysa-n.1
title: C35H50O2S4Si4
title: InChI=1S/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,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/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,1-14H3, and canonical SMILES descriptor[cheminf_000007]: COC1(OC)C(=C(C(=C1c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)C)c1ccc(s1)[Si](C)(C)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-55998

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/bmbrodyqlvmxry-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,1-14H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bmbrodyqlvmxry-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,1-14H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bmbrodyqlvmxry-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,1-14H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bmbrodyqlvmxry-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,1-14H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bmbrodyqlvmxry-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C35H50O2S4Si4/c1-36-35(37-2)33(25-17-21-29(40-25)44(9,10)11)31(23-15-19-27(38-23)42(3,4)5)32(24-16-20-28(39-24)43(6,7)8)34(35)26-18-22-30(41-26)45(12,13)14/h15-22H,1-14H3

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