cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/julwdngpioyhsr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-[(5-thiophen-2-ylthiophen-2-yl)methylidene]propanedinitrile)
title: InChI=1S/C12H6N2S2/c13-7-9(8-14)6-10-3-4-12(16-10)11-2-1-5-15-11/h1-6H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n.1
title: 5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

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/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(Cc1ccc(cc1)c1nc2c(Br)c3nc(c4ccc(cc4)CC(CCCC)CC)c(nc3c(c2nc1c1ccc(cc1)CC(CCCC)CC)Br)c1ccc(cc1)CC(CCCC)CC)CC, and by the IUPAC name[cheminf_000107]: 5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 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-50797

 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/uuqceumdgqdfck-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/uuqceumdgqdfck-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (5,10-dibromo-2,3,7,8-tetrakis[4-(2-ethylhexyl)phenyl]pyrazino[2,3-g]quinoxaline)
title: InChI=1S/C66H84Br2N4/c1-9-17-21-45(13-5)41-49-25-33-53(34-26-49)59-60(54-35-27-50(28-36-54)42-46(14-6)22-18-10-2)70-64-58(68)66-65(57(67)63(64)69-59)71-61(55-37-29-51(30-38-55)43-47(15-7)23-19-11-3)62(72-66)56-39-31-52(32-40-56)44-48(16-8)24-20-12-4/h25-40,45-48H,9-24,41-44H2,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n.1
title: 4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

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/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H, and canonical SMILES descriptor[cheminf_000007]: n1ccc(cc1)c1sc(c(c1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1)c1ccc(s1)c1sc(c(c1)c1cccs1)c1cccs1, and by the IUPAC name[cheminf_000107]: 4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine.
 
 The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]:
 
 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-51047

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

 The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]:
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 CHMO: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: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/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/jqcvtuwkdvzzpr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4-[4,5-bis[5-(4,5-dithiophen-2-ylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]pyridine)
title: InChI=1S/C41H23NS9/c1-5-28(43-17-1)25-22-37(50-39(25)33-7-3-19-45-33)31-10-9-30(47-31)27-21-36(24-13-15-42-16-14-24)49-41(27)35-12-11-32(48-35)38-23-26(29-6-2-18-44-29)40(51-38)34-8-4-20-46-34/h1-23H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n.1
title: C28H46S2Si2
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

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/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3, and canonical SMILES descriptor[cheminf_000007]: CC([Si](c1ccc(s1)C#Cc1ccc(s1)[Si](C(C)C)(C(C)C)C(C)C)(C(C)C)C(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]:
 
 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-51158

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT)
 
 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/kqfoewfpnqbrra-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/kqfoewfpnqbrra-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C28H46S2Si2/c1-19(2)31(20(3)4,21(5)6)27-17-15-25(29-27)13-14-26-16-18-28(30-26)32(22(7)8,23(9)10)24(11)12/h15-24H,1-12H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.4121/abefd623-7bc3-40a7-b1b6-e3820f6c2e02
title: Data supporting the publication: On-Demand Resource Allocation for a Quantum Network Hub

description: Datasets supporting publication: On-Demand Resource Allocation for a Quantum Network Hub.Abstract: To effectively support the execution of quantum network applications for multiple sets of user-controlled quantum nodes, a quantum network must efficiently allocate shared resources. We study traffic models for a type of quantum network hub called an Entanglement Generation Switch (EGS), a device that allocates resources to enable entanglement generation between nodes in response to user-generated demand. We propose an on-demand resource allocation algorithm, where a demand is either blocked if no resources are available or else results in immediate resource allocation. We model the EGS as an Erlang loss system, with demands corresponding to sessions whose arrival is modeled as a Poisson process. To reflect the operation of a practical quantum switch, our model captures scenarios where a resource is allocated for batches of entanglement generation attempts, possibly interleaved with calibration periods for the quantum network nodes. Calibration periods are necessary to correct against drifts or jumps in the physical parameters of a quantum node that occur on a timescale that is long compared to the duration of an attempt. We then derive a formula for the demand blocking probability under three different traffic scenarios using analytical methods from applied probability and queueing theory. We prove an insensitivity theorem which guarantees that the probability a demand is blocked only depends upon the mean duration of each entanglement generation attempt and calibration period, and is not sensitive to the underlying distributions of attempt and calibration period duration. We provide numerical results to support our analysis. Our numerical results suggest that there exist parameter regimes where it is beneficial for nodes to relinquish control of EGS resources during their calibration periods. This benefit is quantified by the blocking probability and the total entanglement generated in a fixed period of time. Our work is the first analysis of traffic characteristics at an EGS system and provides a valuable analytic tool for devising performance driven resource allocation algorithms.