cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/qzvhyfuvmqiggm-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-hexylthiophene)
title: InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qzvhyfuvmqiggm-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-hexylthiophene)
title: InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qzvhyfuvmqiggm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-hexylthiophene)
title: InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/qzvhyfuvmqiggm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-hexylthiophene)
title: InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qzvhyfuvmqiggm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-hexylthiophene)
title: InChI=1S/C10H16S/c1-2-3-4-5-7-10-8-6-9-11-10/h6,8-9H,2-5,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n.1
title: C32H18S8
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

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/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H, and canonical SMILES descriptor[cheminf_000007]: c1csc(c1)c1sc(cc1c1ccc(s1)c1ccc(s1)c1cc(sc1c1cccs1)c1cccs1)c1cccs1, 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-59076

 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: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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bsobhchtlbdprn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C32H18S8/c1-5-23(33-13-1)29-17-19(31(39-29)27-7-3-15-35-27)21-9-11-25(37-21)26-12-10-22(38-26)20-18-30(24-6-2-14-34-24)40-32(20)28-8-4-16-36-28/h1-18H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n.1
title: C30H12Br6S6
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

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/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H, and canonical SMILES descriptor[cheminf_000007]: Brc1ccc(s1)c1c(c2ccc(s2)Br)c(c2ccc(s2)Br)c(c(c1c1ccc(s1)Br)c1ccc(s1)Br)c1ccc(s1)Br, 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-59084

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO: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/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ysdmwpxyhkhpeb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H12Br6S6/c31-19-7-1-13(37-19)25-26(14-2-8-20(32)38-14)28(16-4-10-22(34)40-16)30(18-6-12-24(36)42-18)29(17-5-11-23(35)41-17)27(25)15-3-9-21(33)39-15/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n.1
title: C44H26F30O2S5
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

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/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: CCc1c(sc(c1CC)c1ccc(s1)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)c1ccc(s1)c1sc(c(c1CC)CC)c1ccc(s1)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F, 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-59092

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

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000597 | 19F nuclear magnetic resonance spectroscopy (19F NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/cnizmxgwjbazfa-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C44H26F30O2S5/c1-5-15-17(7-3)27(21-11-13-23(78-21)29(75)31(45,46)33(49,50)35(53,54)37(57,58)39(61,62)41(65,66)43(69,70)71)80-25(15)19-9-10-20(77-19)26-16(6-2)18(8-4)28(81-26)22-12-14-24(79-22)30(76)32(47,48)34(51,52)36(55,56)38(59,60)40(63,64)42(67,68)44(72,73)74/h9-14H,5-8H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n.1
title: C43H36S9Sn
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367].
 The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]:
 InChI descriptor[cheminf_000113]: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(s1)c1sc(cc1c1ccc(s1)C)c1ccc(s1)c1cc(sc1c1ccc(s1)c1cc(c(s1)c1ccc(s1)C)c1ccc(s1)C)[Sn](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-59100

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

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: 

 Used ontologies:
 CHEBI - Chemical Entities of Biological Interest
 CHEMINF - chemical information ontology (information entities about chemical entities)
 CHMO - Chemical Methods Ontology
 OBI - Ontology for Biomedical Investigations
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sikxtriaihkjej-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C40H27S9.3CH3.Sn/c1-21-5-9-29(42-21)26-19-36(48-39(26)34-11-7-23(3)44-34)31-14-13-28(46-31)25-17-18-41-38(25)33-16-15-32(47-33)37-20-27(30-10-6-22(2)43-30)40(49-37)35-12-8-24(4)45-35;;;;/h5-17,19-20H,1-4H3;3*1H3;

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