cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wyokkbfryqmbfs-uhfffaoysa-n.1
title: 2,2'-(5-bromo-1,3-phenylene)bis(N-(tert-butyl)imidazo[1,2-a]pyridin-3-amine)
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3

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/C28H31BrN6/c1-27(2,3)32-25-23(30-21-11-7-9-13-34(21)25)18-15-19(17-20(29)16-18)24-26(33-28(4,5)6)35-14-10-8-12-22(35)31-24/h7-17,32-33H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(cc(c1)c1nc2n(c1NC(C)(C)C)cccc2)c1nc2n(c1NC(C)(C)C)cccc2, 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-34907 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) CHMO:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) 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/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 713 (13), 712 (43), 711 [M+H]+ (100), 710 (54), 709 (10), 627 (7), 600 (8), 155 (5), 154 (28), 138 (6), 137 (11), 136 (13), 107 (6), 105 (9), 95 (22), 91 (6), 89 (8).
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.30–8.20 (m, 1H, CHAr), 8.17–8.11 (m, 1H, CHAr), 8.09 (d, J = 1.8 Hz, 1H, CHAr), 7.95 (d, J = 8.0 Hz, 1H, CHAr), 7.83–7.76 (m, 4H, CHAr), 7.75–7.68 (m, 2H, CHAr), 7.63 (dd, J = 8.1 Hz, J = 7.3 Hz, 1H, CHAr), 7.56–7.50 (m, 3H, CHAr), 7.10 (ddd, J = 9.1 Hz, J = 6.6 Hz, J = 1.3 Hz, 2H, CHAr), 6.65 (td, J = 6.7 Hz, J = 1.1 Hz, 2H, CHAr), 2.47 (t, J = 10.2 Hz, 2H, NH), 1.53–1.47 (m, 5H), 1.46–1.41 (m, 7H), 1.04–0.98 (m, 7H), 0.83–0.72 (m, 3H).Impurities: spectrum contains grease signals (1.25 ppm and 0.07 ppm).
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C46H43O2N6, 711.3442; found, 711.3442.
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 183.0 (Cq), 181.1 (Cq), 146.9 (Cq), 141.9 (2C, Cq), 138.2 (Cq), 137.0, 136.3 (CHAr), 134.7 (2C, Cq), 134.4 (2C, Cq), 134.2 (2C, CHAr), 134.1 (CHAr), 133.6 (Cq), 133.1 (Cq), 132.1 (2C, Cq), 131.6 (CHAr), 128.9 (CHAr), 128.8 (CHAr), 127.4 (CHAr), 127.2 (CHAr), 126.9 (CHAr), 125.7 (Cq), 123.8 (2C, CHAr), 122.8 (2C, CHAr), 117.5 (2C, CHAr), 111.6 (2C, CHAr), 56.0 (2C, CH), 33.4 (4C, CH2), 25.4 (2C, CH2), 24.3 (4C, CH2). Assignment of signals with the help of 2D NMR spectra (HSQC and HMBC).
DOI: 10.14272/dkfxouwdgjuhsg-uhfffaoysa-n.1
title: 2-(2,6-Bis(3-(Cyclohexylamino)imidazo[1,2-a]pyridin-2-yl)phenyl)anthraquinone
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

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/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2, and canonical SMILES descriptor[cheminf_000007]: O=C1c2ccc(cc2C(=O)c2c1cccc2)c1c(cccc1c1nc2n(c1NC1CCCCC1)cccc2)c1nc2n(c1NC1CCCCC1)cccc2, 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-34927 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:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) 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) 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/dkfxouwdgjuhsg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C46H42N6O2/c53-43-32-18-7-8-19-33(32)44(54)37-28-29(24-25-34(37)43)40-35(41-45(47-30-14-3-1-4-15-30)51-26-11-9-22-38(51)49-41)20-13-21-36(40)42-46(48-31-16-5-2-6-17-31)52-27-12-10-23-39(52)50-42/h7-13,18-28,30-31,47-48H,1-6,14-17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2924 (m), 2850 (w), 1670 (s), 1589 (s), 1558 (w), 1500 (w), 1448 (w), 1347 (m), 1322 (s), 1296 (vs), 1269 (s), 1244 (s), 1160 (w), 1146 (w), 1111 (w), 952 (w), 929 (m), 857 (w), 816 (w), 752 (vs), 738 (vs), 708 (vs), 670 (s), 635 (m), 381 (vs) cm–1.
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 9.83 (d, J = 0.7 Hz, 2H), 8.49 (d, J = 7.9 Hz, 1H, CHAr), 8.41–8.34 (m, 2H, CHAr), 8.34 (d, J = 2.0 Hz, 1H, CHAr), 8.31 (d, J = 7.8Hz, 2H, CHAr), 7.92–7.83 (m, 2H, CHAr), 7.82 (dd, J = 7.9 Hz, J = 1.8 Hz, 1H, CHAr), 7.78 (t, J = 7.8 Hz, 1H, CHAr).Impurities: spectrum contains ethyl acetate (4.12, 2.05, 1.26 ppm) and water (1.56 ppm) signals.
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 341 [M+H]+ (11), 307 (22), 289 (13), 219 (9), 191 (9), 167 (9), 155 (30), 154 (100), 153 (10), 152 (10), 149 (9), 147 (13), 139 (17), 138 (37), 137 (65), 136 (71), 135 (9), 131 (10), 124 (11), 121 (11), 120 (12), 119 (13), 117 (9), 115 (10), 107 (24), 105 (13), 97 (11), 95 (13), 91 (23), 90 (10), 89 (18).
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1721 (w), 1672 (vs), 1589 (s), 1572 (m), 1323 (s), 1290 (s), 1230 (vs), 1177 (w), 1164 (m), 949 (m), 919 (s), 854 (m), 813 (m), 803 (s), 793 (m), 703 (vs), 671 (m), 635 (m), 626 (m), 540 (m), 487 (m), 378 (s) cm–1.
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 189.9 (2C, CHO), 182.8 (Cq), 182.6 (Cq), 145.5 (Cq), 139.6 (Cq), 135.8 (CHAr), 134.7 (2C, Cq), 134.7 (2C, CHAr), 133.8 (2C, CHAr), 133.6 (Cq), 133.5 (Cq), 133.5 (Cq), 133.3 (Cq), 129.7 (CHAr), 129.0 (CHAr), 127.7 (CHAr), 127.6 (2C, CHAr).
DOI: 10.14272/uqrxetximqblai-uhfffaoysa-n.1
title: 2-(9,10-Dioxo-9,10-dihydroanthraquinone-2-yl)isophthalaldehyde
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

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/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H, and canonical SMILES descriptor[cheminf_000007]: O=Cc1cccc(c1c1ccc2c(c1)C(=O)c1c(C2=O)cccc1)C=O, 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-34917 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:0000563 | fast-atom bombardment mass spectrometry (FABMS) 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:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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/uqrxetximqblai-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C22H12O4/c23-11-14-4-3-5-15(12-24)20(14)13-8-9-18-19(10-13)22(26)17-7-2-1-6-16(17)21(18)25/h1-12H

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C22H13O4, 341.0808; found, 341.0807.
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2979 (w), 2965 (w), 2928 (w), 1673 (vs), 1591 (m), 1489 (m), 1375 (m), 1360 (s), 1332 (vs), 1310 (s), 1276 (vs), 1213 (m), 1169 (s), 1149 (vs), 1125 (vs), 1111 (vs), 1078 (s), 1034 (w), 976 (w), 955 (s), 939 (w), 929 (s), 860 (vs), 840 (m), 826 (m), 789 (w), 775 (w), 707 (vs), 691 (s), 680 (vs), 640 (m), 632 (s), 579 (w), 526 (w), 452 (w), 407 (w), 391 (s) cm–1.
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0000594
title: 11B nuclear magnetic resonance spectroscopy (11B NMR) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for 11B nuclear magnetic resonance spectroscopy (11B NMR) 11B NMR (160 MHz, CDCl3, ppm) δ = 30.96.Impurities: spectrum contains signals of B2pin2 (22.50 ppm).
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C20H20O4B, 335.1449; found, 335.1449.
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.75 (d, J = 1.2 Hz, 1H, CHAr), 8.36–8.29 (m, 2H, CHAr), 8.29–8.27 (m, 1H, CHAr), 8.20 (dd, J = 7.7 Hz, J = 1.2 Hz, 1H, CHAr), 7.85–7.74 (m, 2H, CHAr), 1.38 (s, 12H, CH3). Impurities: spectrum contains signals of B2pin2 (1.27 ppm) and HBpin (1.26 ppm).
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n.1
title: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-9,10-anthraquinone
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,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/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3, and canonical SMILES descriptor[cheminf_000007]: O=C1c2cc(ccc2C(=O)c2c1cccc2)B1OC(C(O1)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-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-34937 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 176.0 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000594 | 11B nuclear magnetic resonance spectroscopy (11B NMR) CHMO:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) 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/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 183.6 (Cq), 183.3 (Cq), 140.2 (CHAr), 135.2 (Cq), 134.3 (CHAr), 134.2 (CHAr), 133.9 (CHAr), 133.7 (Cq), 133.7 (Cq), 132.6 (Cq), 127.4 (CHAr), 127.4 (Cq), 127.3 (CHAr), 126.3 (CHAr), 84.7 (2C, Cq), 25.1 (4C, CH3). Impurities: spectrum contains signals of B2pin2 (25.0 ppm) and HBpin (24.6 ppm).
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 336 (37) [M+2H]+, 335 [M+H]+ (100), 334 (20), 307 (20), 155 (22), 154 (70), 139 (21), 138 (29), 137 (61), 136 (53), 107 (18).
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/wdhghmkhzzhmsp-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anthracene-9,10-dione)
title: InChI=1S/C20H19BO4/c1-19(2)20(3,4)25-21(24-19)12-9-10-15-16(11-12)18(23)14-8-6-5-7-13(14)17(15)22/h5-11H,1-4H3

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