cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n.1
title: C75H73N5S6
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

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/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCc1cc(sc1c1cc(c(s1)C=C(C#N)C#N)CCCCCC)c1cc2c(-c3c(C42c2ccccc2N(c2c4cccc2)c2ccccc2)cc(s3)c2cc(c(s2)c2cc(c(s2)C=C(C#N)C#N)CCCCCC)CCCCCC)s1, 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-56215

 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: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)
 
 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)
 
 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/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lrfgdpuzsyqnsa-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C75H73N5S6/c1-5-9-13-18-28-52-40-69(81-63(52)38-50(46-76)47-77)71-54(30-20-15-11-7-3)42-65(83-71)67-44-59-73(85-67)74-60(75(59)57-34-24-26-36-61(57)80(56-32-22-17-23-33-56)62-37-27-25-35-58(62)75)45-68(86-74)66-43-55(31-21-16-12-8-4)72(84-66)70-41-53(29-19-14-10-6-2)64(82-70)39-51(48-78)49-79/h17,22-27,32-45H,5-16,18-21,28-31H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n.1
title: 2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

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/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(Cn1c2cc(sc2c2c1c1c(s2)c2c(n1CC(CCCC)CC)cc(s2)C1=CC(=C(C#N)C#N)CCC1)C1=CC(=C(C#N)C#N)CCC1)CC, and by the IUPAC name[cheminf_000107]: 2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]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-58329

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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: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/xguaskpoxjbesl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xguaskpoxjbesl-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[3-[14-[3-(dicyanomethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13lambda4-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12,13,15-heptaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile)
title: InChI=1S/C46H50N6S3/c1-5-9-13-29(7-3)27-51-37-21-39(33-17-11-15-31(19-33)35(23-47)24-48)53-43(37)45-41(51)42-46(55-45)44-38(52(42)28-30(8-4)14-10-6-2)22-40(54-44)34-18-12-16-32(20-34)36(25-49)26-50/h19-22,29-30H,5-18,27-28H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n.1
title: C67H51N3O4S2
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,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/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1cc2c(-c3c(C42c2ccccc2N(c2c4cccc2)c2ccccc2)cc(s3)c2ccc(cc2)N(c2ccc(cc2)OC)c2ccc(cc2)OC)s1, 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-56231

 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: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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/afzmrzaeaseogn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/afzmrzaeaseogn-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C67H51N3O4S2/c1-71-53-34-26-49(27-35-53)68(50-28-36-54(72-2)37-29-50)47-22-18-44(19-23-47)63-42-59-65(75-63)66-60(67(59)57-14-8-10-16-61(57)70(46-12-6-5-7-13-46)62-17-11-9-15-58(62)67)43-64(76-66)45-20-24-48(25-21-45)69(51-30-38-55(73-3)39-31-51)52-32-40-56(74-4)41-33-52/h5-43H,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/prppwjyuzwuxpd-uhfffaoysa-n.1
title: C47H34O2S4
title: InChI=1S/C47H34O2S4/c1-48-47(49-2)45(41-29-25-37(52-41)33-19-11-5-12-20-33)43(39-27-23-35(50-39)31-15-7-3-8-16-31)44(40-28-24-36(51-40)32-17-9-4-10-18-32)46(47)42-30-26-38(53-42)34-21-13-6-14-22-34/h3-30H,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/C47H34O2S4/c1-48-47(49-2)45(41-29-25-37(52-41)33-19-11-5-12-20-33)43(39-27-23-35(50-39)31-15-7-3-8-16-31)44(40-28-24-36(51-40)32-17-9-4-10-18-32)46(47)42-30-26-38(53-42)34-21-13-6-14-22-34/h3-30H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC1(OC)C(=C(C(=C1c1ccc(s1)c1ccccc1)c1ccc(s1)c1ccccc1)c1ccc(s1)c1ccccc1)c1ccc(s1)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-56014

 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: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)
 
 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/prppwjyuzwuxpd-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C47H34O2S4/c1-48-47(49-2)45(41-29-25-37(52-41)33-19-11-5-12-20-33)43(39-27-23-35(50-39)31-15-7-3-8-16-31)44(40-28-24-36(51-40)32-17-9-4-10-18-32)46(47)42-30-26-38(53-42)34-21-13-6-14-22-34/h3-30H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/prppwjyuzwuxpd-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C47H34O2S4/c1-48-47(49-2)45(41-29-25-37(52-41)33-19-11-5-12-20-33)43(39-27-23-35(50-39)31-15-7-3-8-16-31)44(40-28-24-36(51-40)32-17-9-4-10-18-32)46(47)42-30-26-38(53-42)34-21-13-6-14-22-34/h3-30H,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)