cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/nuyucyzvflzipx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1,2,3,4,5,5-hexabromocyclopenta-1,3-diene)
title: InChI=1S/C5Br6/c6-1-2(7)4(9)5(10,11)3(1)8

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n.1
title: C50H39N3O6S2
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

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/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCC(=O)N1C(=O)C(=O)c2c1cc(cc2)c1cc2c(s1)c1c(n2c2c3ccccc3cc3c2cccc3)cc(s1)c1ccc2c(c1)N(C(=O)CCCCC)C(=O)C2=O, 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-58602

 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: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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/qgprzeqdifdmhk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qgprzeqdifdmhk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C50H39N3O6S2/c1-3-5-7-17-42(54)52-36-24-30(19-21-34(36)45(56)49(52)58)40-26-38-47(60-40)48-39(51(38)44-32-15-11-9-13-28(32)23-29-14-10-12-16-33(29)44)27-41(61-48)31-20-22-35-37(25-31)53(50(59)46(35)57)43(55)18-8-6-4-2/h9-16,19-27H,3-8,17-18H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ykjcplqjckunbr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-[[5-[5-[10-[5-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-7,7-dioctyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile)
title: InChI=1S/C72H94N4S6Si/c1-7-13-19-25-27-33-39-83(40-34-28-26-20-14-8-2)65-47-63(69-57(37-31-23-17-11-5)45-61(79-69)67-55(35-29-21-15-9-3)43-59(77-67)41-53(49-73)50-74)81-71(65)72-66(83)48-64(82-72)70-58(38-32-24-18-12-6)46-62(80-70)68-56(36-30-22-16-10-4)44-60(78-68)42-54(51-75)52-76/h41-48H,7-40H2,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.15468/dl.3jmb3u
title: Occurrence Download

description: A dataset containing 29 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Taygetis rufomarginata",
 "Country is Colombia"
 ]
}

 The dataset includes 29 records from 7 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0044326-251025141854904/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fvscolsvrkdpmp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C103H86N4O10S4/c1-108-83-43-27-75(28-44-83)104(76-29-45-84(109-2)46-30-76)71-19-11-67(12-20-71)91-59-63-95(118-91)99-100(96-64-60-92(119-96)68-13-21-72(22-14-68)105(77-31-47-85(110-3)48-32-77)78-33-49-86(111-4)50-34-78)102(98-66-62-94(121-98)70-17-25-74(26-18-70)107(81-39-55-89(114-7)56-40-81)82-41-57-90(115-8)58-42-82)103(116-9,117-10)101(99)97-65-61-93(120-97)69-15-23-73(24-16-69)106(79-35-51-87(112-5)52-36-79)80-37-53-88(113-6)54-38-80/h11-66H,1-10H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ctfndthokwbwiw-uoucavkcsa-n.1
title: C80H84N4S4
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

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/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-, and canonical SMILES descriptor[cheminf_000007]: CCCCc1c2-c3ccc4c(n3)c3nc(-c5sc(c(c5CCCC)CCCC)C#CC#Cc5sc(-c6nc7c8nc(-c9sc(C#CC#Cc(c1CCCC)s2)c(CCCC)c9CCCC)ccc8ccc7cc6)c(c5CCCC)CCCC)ccc3cc4, 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-58626

 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: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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/ctfndthokwbwiw-uoucavkcsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ctfndthokwbwiw-uoucavkcsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ctfndthokwbwiw-uoucavkcsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ctfndthokwbwiw-uoucavkcsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ctfndthokwbwiw-uoucavkcsa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ctfndthokwbwiw-uoucavkcsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C80H84N4S4/c1-9-17-29-57-61(33-21-13-5)77-65-49-45-53-41-42-54-46-50-66(82-74(54)73(53)81-65)79-63(35-23-15-7)59(31-19-11-3)71(87-79)39-27-28-40-72-60(32-20-12-4)64(36-24-16-8)80(88-72)68-52-48-56-44-43-55-47-51-67(83-75(55)76(56)84-68)78-62(34-22-14-6)58(30-18-10-2)70(86-78)38-26-25-37-69(57)85-77/h41-52H,9-24,29-36H2,1-8H3/b77-65-,78-67-,79-66-,80-68-

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