cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n.1
title: 5-bromo-2-iodo-isophthalic acid
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

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/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14), and canonical SMILES descriptor[cheminf_000007]: Brc1cc(C(=O)O)c(c(c1)C(=O)O)I, and by the IUPAC name[cheminf_000107]: 5-bromo-2-iodobenzene-1,3-dicarboxylic acid.
 
 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-34493

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 227.0 (°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:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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/axknihootxodnh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n/chmo0000480.1
title: electron ionisation mass spectrometry (EI-MS) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/axknihootxodnh-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (5-bromo-2-iodobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H4BrIO4/c9-3-1-4(7(11)12)6(10)5(2-3)8(13)14/h1-2H,(H,11,12)(H,13,14)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n.1
title: methyl 2-[(2-methoxycarbonylphenyl)-phenyl-amino]benzoate
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,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/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COC(=O)c1ccccc1N(c1ccccc1C(=O)OC)c1ccccc1, and by the IUPAC name[cheminf_000107]: methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate.
 
 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-35424

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 141.0 (°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: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)
 
 CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-MS)
 
 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
DOI: 10.14272/gleimprxyuxsou-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (methyl 2-(N-(2-methoxycarbonylphenyl)anilino)benzoate)
title: InChI=1S/C22H19NO4/c1-26-21(24)17-12-6-8-14-19(17)23(16-10-4-3-5-11-16)20-15-9-7-13-18(20)22(25)27-2/h3-15H,1-2H3

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for high-resolution mass spectrometry (HRMS)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for infrared absorption spectroscopy (IR)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.15468/dl.jx7uwn
title: Occurrence Download

description: A dataset listing the 4070778 species recorded in GBIF matching the query:
{ }

 The dataset's 4070778 records were derived from 76489 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007021-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-bromobenzene-1,3-dicarboxylic acid)
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/loicbodwtpyjiw-uhfffaoysa-n.1
title: 2-bromobenzene-1,3-dicarboxylic acid
title: InChI=1S/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)

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/C8H5BrO4/c9-6-4(7(10)11)2-1-3-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13), and canonical SMILES descriptor[cheminf_000007]: OC(=O)c1cccc(c1Br)C(=O)O, and by the IUPAC name[cheminf_000107]: 2-bromobenzene-1,3-dicarboxylic acid.
 
 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-34484

 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]:
 Melting point descriptor[CHEMINF_000256]: 209.0 (°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:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000480 | electron ionisation mass spectrometry (EI-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/iexaydbqjkywpj-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
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 heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR)
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n/chmo0001150.1
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
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 high-resolution mass spectrometry (HRMS)
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
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 fast-atom bombardment mass spectrometry (FABMS)
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
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 heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/iexaydbqjkywpj-uhfffaoysa-n/chmo0000593
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/iexaydbqjkywpj-uhfffaoysa-n.1
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-35570

 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:0000601 | heteronuclear multiple bond coherence (HMBC)
 
 CHMO:0000604 | heteronuclear single quantum coherence (HSQC)
 
 CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY)
 
 CHMO:0000630 | infrared absorption spectroscopy (IR)
 
 CHMO:0000498 | high-resolution mass spectrometry (HRMS)
 
 CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS)
 
 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/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.15468/dl.v78hcp
title: Occurrence Download

description: A dataset containing 819727 species occurrences available in GBIF matching the query:
{
 "and" : [
 "TaxonKey is Mammalia",
 "HasGeospatialIssue is false",
 "HasCoordinate is true",
 "OccurrenceStatus is Present",
 "Year is greater than or equal to 2016",
 "Year is less than or equal to 2021",
 {
 "not" : {
 "BasisOfRecord" : [
 "is one of (Fossil, Living Specimen)"
 ]
 }
 },
 "Country is United Kingdom of Great Britain and Northern Ireland",
 {
 "or" : [
 {
 "not" : {
 "EstablishmentMeans" : [
 "is one of (MANAGED, INTRODUCED)"
 ]
 }
 },
 "EstablishmentMeans is null"
 ]
 },
 {
 "or" : [
 "CoordinateUncertaintyInMeters is less than 1000",
 "CoordinateUncertaintyInMeters is null"
 ]
 }
 ]
}

 The dataset includes 819727 records from 129 constituent datasets; see https://api.gbif.org/v1/occurrence/download/0007002-250914085247600/datasets/export for details.
 
Data from some individual datasets included in this download may be licensed under less restrictive terms.
DOI: 10.14272/aqqgsogwqtyhax-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine)
title: InChI=1S/C37H26N2/c1-3-11-25(12-4-1)38-27-19-21-31-32-22-20-28(39-26-13-5-2-6-14-26)24-36(32)37(35(31)23-27)33-17-9-7-15-29(33)30-16-8-10-18-34(30)37/h1-24,38-39H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/aqqgsogwqtyhax-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine)
title: InChI=1S/C37H26N2/c1-3-11-25(12-4-1)38-27-19-21-31-32-22-20-28(39-26-13-5-2-6-14-26)24-36(32)37(35(31)23-27)33-17-9-7-15-29(33)30-16-8-10-18-34(30)37/h1-24,38-39H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/aqqgsogwqtyhax-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine)
title: InChI=1S/C37H26N2/c1-3-11-25(12-4-1)38-27-19-21-31-32-22-20-28(39-26-13-5-2-6-14-26)24-36(32)37(35(31)23-27)33-17-9-7-15-29(33)30-16-8-10-18-34(30)37/h1-24,38-39H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/aqqgsogwqtyhax-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine)
title: InChI=1S/C37H26N2/c1-3-11-25(12-4-1)38-27-19-21-31-32-22-20-28(39-26-13-5-2-6-14-26)24-36(32)37(35(31)23-27)33-17-9-7-15-29(33)30-16-8-10-18-34(30)37/h1-24,38-39H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aqqgsogwqtyhax-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) (2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine)
title: InChI=1S/C37H26N2/c1-3-11-25(12-4-1)38-27-19-21-31-32-22-20-28(39-26-13-5-2-6-14-26)24-36(32)37(35(31)23-27)33-17-9-7-15-29(33)30-16-8-10-18-34(30)37/h1-24,38-39H

description: dataset for electron ionisation mass spectrometry (EI-MS)
DOI: 10.14272/aqqgsogwqtyhax-uhfffaoysa-n/chmo0000480.1
title: electron ionisation mass spectrometry (EI-MS) (2-N',7-N'-diphenyl-9,9'-spirobi[fluorene]-2',7'-diamine)
title: InChI=1S/C37H26N2/c1-3-11-25(12-4-1)38-27-19-21-31-32-22-20-28(39-26-13-5-2-6-14-26)24-36(32)37(35(31)23-27)33-17-9-7-15-29(33)30-16-8-10-18-34(30)37/h1-24,38-39H

description: dataset for electron ionisation mass spectrometry (EI-MS)