cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ntscybvtrumjro-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ntscybvtrumjro-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C40H42N6/c1-8-9-12-29-25-45(44-43-29)38-37(41-33-13-10-11-14-34(33)42-38)26-15-19-30(20-16-26)46-35-21-17-27(39(2,3)4)23-31(35)32-24-28(40(5,6)7)18-22-36(32)46/h10-11,13-25H,8-9,12H2,1-7H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/spkvpjktauojlh-uhfffaoysa-n.1
title: 3-(4-(3,6-di-tert-butyl-9H-carbazol-9-yl)phenyl)quinoxalin-2-amine
title: InChI=1S/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37)

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/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37), and canonical SMILES descriptor[cheminf_000007]: Nc1nc2ccccc2nc1c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)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-32671

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/spkvpjktauojlh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C34H34N4/c1-33(2,3)22-13-17-29-25(19-22)26-20-23(34(4,5)6)14-18-30(26)38(29)24-15-11-21(12-16-24)31-32(35)37-28-10-8-7-9-27(28)36-31/h7-20H,1-6H3,(H2,35,37)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yhxrnayavlzzjs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/yhxrnayavlzzjs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3

description: dataset for mass spectrometry (MS)
DOI: 10.14272/yhxrnayavlzzjs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yhxrnayavlzzjs-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/yhxrnayavlzzjs-uhfffaoysa-n.1
title: 9-bromo-10-(4-butyl-1H-1,2,3-triazol-1-yl)bis(tetrazolo)[1,5-a:5',1'-c]quinoxaline
title: InChI=1S/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3

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/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CCCCc1nnn(c1)c1cc2c(cc1Br)n1nnnc1c1n2nnn1, 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-29380

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/yhxrnayavlzzjs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C14H12BrN11/c1-2-3-4-8-7-24(21-16-8)10-6-12-11(5-9(10)15)25-13(17-19-22-25)14-18-20-23-26(12)14/h5-7H,2-4H2,1H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/cidjktrzyqjhmn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49)

description: dataset for mass spectrometry (MS)
DOI: 10.14272/cidjktrzyqjhmn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/cidjktrzyqjhmn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/cidjktrzyqjhmn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cidjktrzyqjhmn-uhfffaoysa-n.1
title: 6,7-bis(4-(9H-carbazol-9-yl)phenyl)quinoxalin-2(1H)-one
title: InChI=1S/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49)

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/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49), and canonical SMILES descriptor[cheminf_000007]: O=c1cnc2c([nH]1)cc(c(c2)c1ccc(cc1)n1c2ccccc2c2c1cccc2)c1ccc(cc1)n1c2ccccc2c2c1cccc2, 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-29994

 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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/cidjktrzyqjhmn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H28N4O/c49-44-27-45-38-25-36(28-17-21-30(22-18-28)47-40-13-5-1-9-32(40)33-10-2-6-14-41(33)47)37(26-39(38)46-44)29-19-23-31(24-20-29)48-42-15-7-3-11-34(42)35-12-4-8-16-43(35)48/h1-27H,(H,46,49)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.5281/zenodo.15033545
title: COVID touch and travel data around US and foreign hospitals 2020-2021

description: Disaster documentation has traditionally been considered a single location, post-event activity, but increasingly there is the recognition that disasters can impact multiple communities over a relatively short period of time and that there is significant value in understanding population response in near real-time, as a threat moves across communities. To this end, this study used on-the-ground observers to capture perishable data at more than a dozen domestic healthcare facilities (hospitals and urgent care centers) and similar hospital in 5 international locations. This was done for approximately 2 months at each location to observe street-level behavior of individuals leaving COVID-19 medical facilities. The documentation includes gender, touch behavior, mask usage, and choices of both destination and transportation. This project was a follow on to a similar, exclusively NYC-based study previously conducted over 9 weeks in the Spring 2020 at the onset of COVID-19. The project was coordinated out of New York University by Prof. Debra Laefer from the Tandon School of Engineering and Christopher Dickey of the School of Global Public Health but with significant support in Lebanon from Dr. Martine Najem of the America University of Beirut and in Mexico by Dr. Isidro Gutiérrez of the Autonomous University of Querétaro. The NYU team trained all domestic participants, the NYU students in Haiti, Russia, and Canada, and the local leadership teams in Queretaro and Beirut, who in turn trained their local observers.
DOI: 10.5281/zenodo.15033546
title: COVID touch and travel data around US and foreign hospitals 2020-2021

description: Disaster documentation has traditionally been considered a single location, post-event activity, but increasingly there is the recognition that disasters can impact multiple communities over a relatively short period of time and that there is significant value in understanding population response in near real-time, as a threat moves across communities. To this end, this study used on-the-ground observers to capture perishable data at more than a dozen domestic healthcare facilities (hospitals and urgent care centers) and similar hospital in 5 international locations. This was done for approximately 2 months at each location to observe street-level behavior of individuals leaving COVID-19 medical facilities. The documentation includes gender, touch behavior, mask usage, and choices of both destination and transportation. This project was a follow on to a similar, exclusively NYC-based study previously conducted over 9 weeks in the Spring 2020 at the onset of COVID-19. The project was coordinated out of New York University by Prof. Debra Laefer from the Tandon School of Engineering and Christopher Dickey of the School of Global Public Health but with significant support in Lebanon from Dr. Martine Najem of the America University of Beirut and in Mexico by Dr. Isidro Gutiérrez of the Autonomous University of Querétaro. The NYU team trained all domestic participants, the NYU students in Haiti, Russia, and Canada, and the local leadership teams in Queretaro and Beirut, who in turn trained their local observers.
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n.1
title: 2,6-dichloroquinoxaline
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

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/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc2c(c1)ncc(n2)Cl, and by the IUPAC name[cheminf_000107]: 2,6-dichloroquinoxaline.
 
 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-21484

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 155.5 - 156.2 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/wfokvkynvkvwfk-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for mass spectrometry (MS)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/wfokvkynvkvwfk-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2,6-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)11-4-8(10)12-6/h1-4H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ynasakvgucrnep-uhfffaoysa-n.1
title: 2,7-dichloroquinoxaline
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

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/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H, and canonical SMILES descriptor[cheminf_000007]: Clc1ccc2c(c1)nc(cn2)Cl, and by the IUPAC name[cheminf_000107]: 2,7-dichloroquinoxaline.
 
 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-21492

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 137.4 - 140.9 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000470 | mass spectrometry (MS)
 
 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/ynasakvgucrnep-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2,7-dichloroquinoxaline)
title: InChI=1S/C8H4Cl2N2/c9-5-1-2-6-7(3-5)12-8(10)4-11-6/h1-4H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)