cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n.1
title: C76H86I2N2S8
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

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/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1cc(sc1c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)c1ccc2c(n1)c1nc(ccc1cc2)c1cc(c(s1)c1cc(c(s1)c1sc(cc1CCCC)c1sc(cc1CCCC)I)CCCC)CCCC, 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-58451

 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 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)
 
 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/lteoufviffokhl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lteoufviffokhl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C76H86I2N2S8/c1-9-17-25-49-39-59(81-69(49)61-41-51(27-19-11-3)73(83-61)75-53(29-21-13-5)43-63(85-75)71-55(31-23-15-7)45-65(77)87-71)57-37-35-47-33-34-48-36-38-58(80-68(48)67(47)79-57)60-40-50(26-18-10-2)70(82-60)62-42-52(28-20-12-4)74(84-62)76-54(30-22-14-6)44-64(86-76)72-56(32-24-16-8)46-66(78)88-72/h33-46H,9-32H2,1-8H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n.1
title: C15H15IN2OS
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

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/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCCCC(=O)c1cc(sc1C=C(C#N)C#N)I, 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-58467

 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: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: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/lsemeojneiymkr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lsemeojneiymkr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C15H15IN2OS/c1-2-3-4-5-6-13(19)12-8-15(16)20-14(12)7-11(9-17)10-18/h7-8H,2-6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n.1
title: C80H56N6
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

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/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H, and canonical SMILES descriptor[cheminf_000007]: N#CC(=C1C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)C#N, 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-56299

 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 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/waubkcchalfyoo-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/waubkcchalfyoo-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C80H56N6/c81-57-63(58-82)80-78(61-45-53-74(54-46-61)85(68-33-17-5-18-34-68)69-35-19-6-20-36-69)76(59-41-49-72(50-42-59)83(64-25-9-1-10-26-64)65-27-11-2-12-28-65)77(60-43-51-73(52-44-60)84(66-29-13-3-14-30-66)67-31-15-4-16-32-67)79(80)62-47-55-75(56-48-62)86(70-37-21-7-22-38-70)71-39-23-8-24-40-71/h1-56H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n.1
title: C79H62N4O2
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,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/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC1(OC)C(=C(C(=C1c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)c1ccc(cc1)N(c1ccccc1)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-56275

 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: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)
 
 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/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/tvlcmvfzpywnlb-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C79H62N4O2/c1-84-79(85-2)77(61-47-55-73(56-48-61)82(67-35-19-7-20-36-67)68-37-21-8-22-38-68)75(59-43-51-71(52-44-59)80(63-27-11-3-12-28-63)64-29-13-4-14-30-64)76(60-45-53-72(54-46-60)81(65-31-15-5-16-32-65)66-33-17-6-18-34-66)78(79)62-49-57-74(58-50-62)83(69-39-23-9-24-40-69)70-41-25-10-26-42-70/h3-58H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)