cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rpnhuumddojtnf-uhfffaoysa-n.1
title: tetramethyl 2,2'-(9,9'-spirobi[fluorene]-2,7-diylbis(phenylazanediyl))diisophthalate
title: InChI=1S/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,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/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1cccc(c1N(c1ccc2-c3c(C4(c2c1)c1ccccc1-c1c4cccc1)cc(cc3)N(c1c(cccc1C(=O)OC)C(=O)OC)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-35414

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 145.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 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/rpnhuumddojtnf-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/rpnhuumddojtnf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/rpnhuumddojtnf-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/rpnhuumddojtnf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/rpnhuumddojtnf-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C57H42N2O8/c1-64-53(60)43-23-15-24-44(54(61)65-2)51(43)58(35-17-7-5-8-18-35)37-29-31-41-42-32-30-38(34-50(42)57(49(41)33-37)47-27-13-11-21-39(47)40-22-12-14-28-48(40)57)59(36-19-9-6-10-20-36)52-45(55(62)66-3)25-16-26-46(52)56(63)67-4/h5-34H,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.5281/zenodo.16754662
title: TIM3 blockade with hypomethylating therapy restores NK and cytotoxic CD4+ T cell activity in patients with AML or MDS

description: The success of cellular therapies in acute myeloid leukemia (AML) and myelodysplastic syndrome (MDS) indicates leukemic cells are immune-sensitive when targeted appropriately. In a phase Ib clinical trial (NCT03066648), we profiled longitudinal bone marrow and peripheral blood samples from AML/MDS patients treated with the anti-TIM3 antibody sabatolimab in combination with the hypomethylating agent decitabine,employing single cell RNA+TCRαβ sequencing and flow cytometry alongside functional co-culture assays.Unlike CTLA4 and PD1, which are primarily restricted to T cells, TIM3 was broadly expressed across NK, myeloid and T cell populations. Therapy induced expansion of cytotoxic CD56dim and adaptive NK cell subsets, accompanied by robust type I interferon signaling, which was associated with reduced risk of relapse. Notably, phenotypically exhausted CD8+ T cells constituted a minor fraction (<1%) of bone marrow T cells, and response to therapy was not marked by reinvigoration of pre-existing expanded clones. Instead, responders exhibited an expansion of previously minor T cell clones, particularly oligoclonal cytotoxic CD4+ T cells. A patient who achieved a durable complete remission (>2 years) harbored CD4+ T cell large granular lymphocyte leukemia (T-LGLL) cells bearing TCRs targeting autologous AML blasts demonstrated by functional co-culture assays.
DOI: 10.5281/zenodo.16754663
title: TIM3 blockade with hypomethylating therapy restores NK and cytotoxic CD4+ T cell activity in patients with AML or MDS

description: The success of cellular therapies in acute myeloid leukemia (AML) and myelodysplastic syndrome (MDS) indicates leukemic cells are immune-sensitive when targeted appropriately. In a phase Ib clinical trial (NCT03066648), we profiled longitudinal bone marrow and peripheral blood samples from AML/MDS patients treated with the anti-TIM3 antibody sabatolimab in combination with the hypomethylating agent decitabine,employing single cell RNA+TCRαβ sequencing and flow cytometry alongside functional co-culture assays.Unlike CTLA4 and PD1, which are primarily restricted to T cells, TIM3 was broadly expressed across NK, myeloid and T cell populations. Therapy induced expansion of cytotoxic CD56dim and adaptive NK cell subsets, accompanied by robust type I interferon signaling, which was associated with reduced risk of relapse. Notably, phenotypically exhausted CD8+ T cells constituted a minor fraction (<1%) of bone marrow T cells, and response to therapy was not marked by reinvigoration of pre-existing expanded clones. Instead, responders exhibited an expansion of previously minor T cell clones, particularly oligoclonal cytotoxic CD4+ T cells. A patient who achieved a durable complete remission (>2 years) harbored CD4+ T cell large granular lymphocyte leukemia (T-LGLL) cells bearing TCRs targeting autologous AML blasts demonstrated by functional co-culture assays.
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/szccokbllnkglx-uhfffaoysa-n.1
title: 3-iodoquinolino[3,2,1-de]acridine-5,9-dione
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)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/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H, and canonical SMILES descriptor[cheminf_000007]: Ic1ccc2c(c1)c(=O)c1c3n2c2ccccc2c(=O)c3ccc1, 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-35630

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 261.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 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/szccokbllnkglx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H10INO2/c21-11-8-9-17-15(10-11)20(24)14-6-3-5-13-18(14)22(17)16-7-2-1-4-12(16)19(13)23/h1-10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0000563
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/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
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 high-resolution mass spectrometry (HRMS)
DOI: 10.14272/frrrjikbubeals-uhfffaoysa-n/chmo0001150
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/chmo0000593
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/chmo0001148
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/chmo0001146
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.1
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-35650

 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:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 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/frrrjikbubeals-uhfffaoysa-n/chmo0000595
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/gotftqvrcxurlk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
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 fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
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--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
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--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
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 high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gotftqvrcxurlk-uhfffaoysa-n/chmo0000593
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/gotftqvrcxurlk-uhfffaoysa-n.1
title: dimethyl 5-bromo-2-(diphenylamino)isophthalat
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-35580

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 139.0 (°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:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 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