cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n.2
title: dimethyl 2-(9,9'-spirobi[fluoren]-2-yl(phenyl)amino)-5-bromoisophthalate
title: InChI=1S/C41H28BrNO4/c1-46-39(44)32-22-25(42)23-33(40(45)47-2)38(32)43(26-12-4-3-5-13-26)27-20-21-31-30-16-8-11-19-36(30)41(37(31)24-27)34-17-9-6-14-28(34)29-15-7-10-18-35(29)41/h3-24H,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/C41H28BrNO4/c1-46-39(44)32-22-25(42)23-33(40(45)47-2)38(32)43(26-12-4-3-5-13-26)27-20-21-31-30-16-8-11-19-36(30)41(37(31)24-27)34-17-9-6-14-28(34)29-15-7-10-18-35(29)41/h3-24H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1cc(Br)cc(c1N(c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3)c1ccccc1)C(=O)OC, 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-42570

 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)
 
 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/iexaydbqjkywpj-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C41H28BrNO4/c1-46-39(44)32-22-25(42)23-33(40(45)47-2)38(32)43(26-12-4-3-5-13-26)27-20-21-31-30-16-8-11-19-36(30)41(37(31)24-27)34-17-9-6-14-28(34)29-15-7-10-18-35(29)41/h3-24H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zdtimzroniokrh-uhfffaoysa-n.2
title: dimethyl 5-bromo-2-iodobenzene-1,3-dicarboxylate
title: InChI=1S/C10H8BrIO4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,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/C10H8BrIO4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1cc(Br)cc(c1I)C(=O)OC, and by the IUPAC name[cheminf_000107]: dimethyl 5-bromo-2-iodobenzene-1,3-dicarboxylate.
 
 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-42564

 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)
 
 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/zdtimzroniokrh-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (dimethyl 5-bromo-2-iodobenzene-1,3-dicarboxylate)
title: InChI=1S/C10H8BrIO4/c1-15-9(13)6-3-5(11)4-7(8(6)12)10(14)16-2/h3-4H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n.2
title: dimethyl 5-bromo-2-(diphenylamino)isophthalate
title: InChI=1S/C22H18BrNO4/c1-27-21(25)18-13-15(23)14-19(22(26)28-2)20(18)24(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,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/C22H18BrNO4/c1-27-21(25)18-13-15(23)14-19(22(26)28-2)20(18)24(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1cc(Br)cc(c1N(c1ccccc1)c1ccccc1)C(=O)OC, 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-42567

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 137.0 (°C)
 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)
 
 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/gotftqvrcxurlk-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H18BrNO4/c1-27-21(25)18-13-15(23)14-19(22(26)28-2)20(18)24(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0002399
title: 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0000636
title: Fourier transform infrared spectroscopy (FTIR) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for Fourier transform infrared spectroscopy (FTIR)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) (11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione)
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/sjbdnbqxlgztcb-uhfffaoysa-n.3
title: 7-bromoquinolino[3,2,1-de]acridine-5,9-dione
title: InChI=1S/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H

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/C20H10BrNO2/c21-11-9-14-18-15(10-11)20(24)13-6-2-4-8-17(13)22(18)16-7-3-1-5-12(16)19(14)23/h1-10H, and canonical SMILES descriptor[cheminf_000007]: Brc1cc2c3c(c1)c(=O)c1c(n3c3c(c2=O)cccc3)cccc1, and by the IUPAC name[cheminf_000107]: 11-bromo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-8,14-dione.
 
 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-42668

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 307.0 (°C)
 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000636 | Fourier transform infrared spectroscopy (FTIR)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0002399 | 1H--13C heteronuclear multiple quantum coherence (13C-1H HMQC)
 
 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/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0001148.1
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/mzcrlyfxqlvxfg-uhfffaoysa-n.2
title: 3-(9,9'-spirobi[fluoren]-2-yl)quinolino[3,2,1-de]acridine-5,9-dione
title: InChI=1S/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H

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/C45H25NO2/c47-43-32-13-4-8-19-40(32)46-41-23-21-26(24-35(41)44(48)34-15-9-14-33(43)42(34)46)27-20-22-31-30-12-3-7-18-38(30)45(39(31)25-27)36-16-5-1-10-28(36)29-11-2-6-17-37(29)45/h1-25H, and canonical SMILES descriptor[cheminf_000007]: O=c1c2cc(ccc2n2c3c1cccc3c(=O)c1c2cccc1)c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3, 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-42659

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 178.0 (°C)
 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: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)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/frrrjikbubeals-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0001148.1
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n.2
title: 7-(9,9'-spirobi[fluoren]-2-yl)quinolino[3,2,1-de]acridine-5,9-dione
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

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/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H, and canonical SMILES descriptor[cheminf_000007]: O=c1c2cc(cc3c2n(c2c1cccc2)c1c(c3=O)cccc1)c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cccc3, 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-42650

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 224.0 (°C)
 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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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:0000636 | Fourier transform infrared spectroscopy (FTIR)
 
 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/frrrjikbubeals-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0000636
title: Fourier transform infrared spectroscopy (FTIR) ()
title: InChI=1S/C45H25NO2/c47-43-32-14-4-9-19-40(32)46-41-20-10-5-15-33(41)44(48)35-24-27(23-34(43)42(35)46)26-21-22-31-30-13-3-8-18-38(30)45(39(31)25-26)36-16-6-1-11-28(36)29-12-2-7-17-37(29)45/h1-25H

description: dataset for Fourier transform infrared spectroscopy (FTIR)
DOI: 10.14272/fxbsvqlxpfjqad-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C39H21NO2/c41-37-25-13-4-8-19-34(25)40-35-21-33-28(20-29(35)38(42)27-15-9-14-26(37)36(27)40)24-12-3-7-18-32(24)39(33)30-16-5-1-10-22(30)23-11-2-6-17-31(23)39/h1-21H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/fxbsvqlxpfjqad-uhfffaoysa-n/chmo0001146.1
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C39H21NO2/c41-37-25-13-4-8-19-34(25)40-35-21-33-28(20-29(35)38(42)27-15-9-14-26(37)36(27)40)24-12-3-7-18-32(24)39(33)30-16-5-1-10-22(30)23-11-2-6-17-31(23)39/h1-21H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/fxbsvqlxpfjqad-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C39H21NO2/c41-37-25-13-4-8-19-34(25)40-35-21-33-28(20-29(35)38(42)27-15-9-14-26(37)36(27)40)24-12-3-7-18-32(24)39(33)30-16-5-1-10-22(30)23-11-2-6-17-31(23)39/h1-21H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)