cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.19 (dt, J = 7.0 Hz, J = 1.2 Hz, 1H), 7.70 (s, 2H), 7.52 (dt, J = 9.0 Hz, J = 1.1 Hz, 1H), 7.12 (ddd, J = 9.1 Hz, J = 6.6 Hz, J = 1.3 Hz, 1H), 6.76 (td, J = 6.8 Hz, J = 1.2 Hz, 1H), 3.01 (s, 1H), 2.47 (s, 6H), 1.06 (s, 9H).Impurities: spectrum contains cyclohexane (1.43 ppm).
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n.1
title: 2-(4-Bromo-3,5-dimethylphenyl)-N-(tert-butyl)imidazo[1,2-a]pyridin-3-amine
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

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/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(cc(c1Br)C)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-34947 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:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO: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/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS-FAB (m/z): [M+H]+ calcd. for C19H23N379Br, 372.1070; found, 372.1069.
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm], ppm) δ = 142.1 (Cq), 138.5 (Cq), 138.2 (2C, Cq), 133.6 (Cq), 127.8 (2C, CHAr), 126.8 (Cq), 124.4 (CHAr), 123.6 (Cq), 123.5 (CHAr), 117.4 (CHAr), 111.6 (CHAr), 56.6 (Cq), 30.6 (3C, CH3), 24.0 (2C, CH3).Impurities: spectrum contains cyclohexane (26.9 ppm).
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3329 (w), 2969 (w), 2956 (w), 2927 (w), 1537 (w), 1504 (w), 1462 (m), 1442 (m), 1385 (m), 1373 (w), 1360 (vs), 1341 (vs), 1283 (w), 1213 (m), 1200 (m), 1181 (s), 1028 (s), 1014 (m), 941 (w), 884 (m), 786 (m), 749 (vs), 730 (vs), 717 (w), 698 (w), 674 (w), 606 (s), 569 (m), 486 (w), 455 (w), 442 (m), 384 (w) cm–1.
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bpyjnkxacmkjpw-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C19H22BrN3/c1-12-10-14(11-13(2)16(12)20)17-18(22-19(3,4)5)23-9-7-6-8-15(23)21-17/h6-11,22H,1-5H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 375 (20), 374/372 (93/100) [M+H]+, 373/371 (59/37), 370 (5), 318 (12), 317 (29), 316 (48), 315 (28), 314 (39), 291 (13), 290 (5), 289 (30), 288 (5), 287 (16), 154 (6), 105 (6), 95 (7), 91 (6).
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n.1
title: 2-(3,5-Bis(3-(tert-butylamino)imidazo[1,2-a]pyridin-2-yl)phenyl)anthraquinone
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,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/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: O=C1c2ccc(cc2C(=O)c2c1cccc2)c1cc(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-34967 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) CHMO:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) 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/oldgizkiaoewnb-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2965 (m), 2929 (w), 2904 (w), 2868 (w), 1732 (w), 1672 (vs), 1632 (w), 1591 (vs), 1504 (w), 1473 (w), 1460 (w), 1441 (w), 1390 (w), 1361 (vs), 1323 (vs), 1296 (vs), 1239 (s), 1215 (vs), 1201 (vs), 1162 (m), 1112 (m), 1044 (m), 975 (m), 931 (s), 887 (m), 853 (m), 795 (w), 754 (vs), 732 (vs), 711 (vs), 670 (s), 639 (s), 633 (s), 605 (s), 483 (s), 448 (s), 404 (s), 392 (s), 381 (s) cm–1.
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.71 (d, J = 1.9 Hz, 1H, CHAr), 8.64 (t, J = 1.6 Hz, 1H, CHAr), 8.41 (d, J = 8.1 Hz, 1H, CHAr), 8.39–8.31 (m, 4H, CHAr), 8.27 (dt, J = 6.9 Hz, J = 1.2 Hz, 2H, CHAr), 8.23 (dd, J = 8.1 Hz, J = 2.0 Hz, 1H, CHAr), 7.87–7.77 (m, 2H, CHAr), 7.57 (dt, J = 9.0 Hz, J = 1.1 Hz, 2H, CHAr), 7.17 (ddd, J = 9.0 Hz, J = 6.6 Hz, J = 1.4 Hz, 2H, CHAr), 6.81 (td, J = 6.8 Hz, J = 1.2 Hz, 2H, CHAr), 3.34 (s, 2H, NH), 1.11 (s, 18H, CH3).Spectrum contains signals of ethyl acetate (4.12, 2.05, 1.26 ppm).
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3) δ [ppm] = 183.4 (2C, Cq), 183.2 (2C, Cq), 147.2 (Cq), 142.3 (2C, Cq), 139.2 (2C, Cq), 139.1 (Cq,), 136.4 (2C, Cq), 134.3 (CHAr), 134.2 (CHAr), 134.0 (Cq), 133.9 (Cq), 132.8 (CHAr), 132.3 (Cq), 128.5 (CHAr), 128.2 (CHAr), 127.4 (CHAr), 126.3 (2C, CHAr), 125.8 (CHAr), 124.3 (2C, CHAr), 124.1 (2C, Cq), 123.7 (2C, CHAr), 117.5 (2C, CHAr), 111.6 (2C, CHAr), 56.8 (2C, Cq), 30.6 (6C, CH3).
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C42H39O2N6, 659.3129; found, 659.3130.
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 661 (19), 660 (55), 659 [M+H]+ (100), 658 (30), 602 (30), 601 (39), 546 (26), 545 (27), 484 (25), 483 (73), 441 (26).
DOI: 10.14272/oldgizkiaoewnb-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C42H38N6O2/c1-41(2,3)45-39-35(43-33-15-9-11-19-47(33)39)27-21-26(25-17-18-31-32(24-25)38(50)30-14-8-7-13-29(30)37(31)49)22-28(23-27)36-40(46-42(4,5)6)48-20-12-10-16-34(48)44-36/h7-24,45-46H,1-6H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3 [7.26 ppm], ppm) δ = 8.39 (d, J = 7.9 Hz, 1H), 8.35–8.31 (m, 2H), 8.23 (dt, J = 6.9 Hz, J = 1.2 Hz, 1H), 8.17 (d, J = 1.7 Hz, 1H), 7.82–7.78 (m, 2H), 7.76 (s, 2H), 7.65 (dd, J = 7.9 Hz, J = 1.7 Hz, 1H), 7.55 (dt, J = 9.0 Hz, J = 1.2 Hz, 1H), 7.13 (ddd, J = 9.0 Hz, J = 6.6 Hz, J = 1.3 Hz, 1H), 6.77 (td, J = 6.8 Hz, J = 1.2 Hz, 1H), 3.12 (s, 1H), 2.10 (s, 6H), 1.11 (s, 9H).
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n/chmo0000763
title: attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) IR (ATR, ṽ) = 2965 (w), 2921 (w), 1666 (vs), 1588 (s), 1445 (w), 1363 (w), 1343 (m), 1323 (s), 1299 (s), 1286 (s), 1268 (s), 1241 (s), 1214 (m), 1183 (m), 1159 (m), 1037 (w), 1031 (w), 1004 (w), 959 (w), 929 (s), 895 (w), 882 (m), 858 (m), 841 (w), 817 (w), 789 (w), 762 (vs), 741 (w), 731 (m), 710 (vs), 674 (m), 636 (w), 625 (w), 606 (w), 588 (m), 561 (w), 524 (w), 436 (m), 407 (m), 382 (m) cm–1.
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3 [77.2 ppm]) δ = 183.5 (Cq), 183.2 (Cq), 148.0 (Cq), 142.2 (Cq), 139.1 (Cq), 139.0 (Cq), 135.5 (Cq), 135.4 (CHAr), 134.9 (Cq), 134.3 (Cq), 134.2 (CHAr), 134.2 (CHAr), 133.7 (2C, Cq), 132.2 (Cq), 128.3 (CHAr), 127.7 (CHAr), 127.4 (CHAr), 127.4 (CHAr), 127.3 (CHAr), 127.3 (2C, CHAr), 124.1 (CHAr), 123.7 (Cq), 123.6 (CHAr), 117.5 (CHAr), 111.4 (CHAr), 56.3 (Cq), 30.4 (3C, CH3), 20.8 (2C, CH3).
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C33H30N3O2, 500.2333; found, 500.2332.
DOI: 10.14272/wtbohqgvpkhser-uhfffaoysa-n.1
title: 2-(4-(3-(tert-Butylamino)imidazo[1,2-a]pyridin-2-yl)-2,6-dimethylphenyl)anthraquinone
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

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/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3, and canonical SMILES descriptor[cheminf_000007]: Cc1cc(cc(c1c1ccc2c(c1)C(=O)c1c(C2=O)cccc1)C)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-34976 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:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) 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/wtbohqgvpkhser-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C33H29N3O2/c1-19-16-22(29-32(35-33(3,4)5)36-15-9-8-12-27(36)34-29)17-20(2)28(19)21-13-14-25-26(18-21)31(38)24-11-7-6-10-23(24)30(25)37/h6-18,35H,1-5H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 500 [M+H]+ (53), 155 (33), 154 (100), 138 (43), 137 (69), 136 (80), 107 (34), 95 (28), 91 (42).
DOI: 10.14272/ixuauzavcpsykm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-20-14-7-9-16-34(20)25)18-12-11-13-19(22(18)29)24-26(33-28(4,5)6)35-17-10-8-15-21(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.2 ppm], ppm) δ = 142.1 (2C, Cq), 139.9 (Cq), 137.8 (2C, Cq), 133.0 (2C, CHAr), 127.5 (CHAr), 124.9 (2C, Cq), 124.2 (2C, CHAr), 123.8 (2C, CHAr), 123.6 (2C, Cq), 117.6 (2C, CHAr), 111.5 (2C, CHAr), 56.1 (2C, Cq), 30.3 (6C, CH3).
DOI: 10.14272/ixuauzavcpsykm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-20-14-7-9-16-34(20)25)18-12-11-13-19(22(18)29)24-26(33-28(4,5)6)35-17-10-8-15-21(35)31-24/h7-17,32-33H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ixuauzavcpsykm-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-20-14-7-9-16-34(20)25)18-12-11-13-19(22(18)29)24-26(33-28(4,5)6)35-17-10-8-15-21(35)31-24/h7-17,32-33H,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) FAB-MS m/z (%): 534/532 (32/59), 533/531 [M+H]+ (98/100), 530 (31), 476 (15), 475 (25), 474 (15), 473 (20), 420 (9), 419 (8), 418 (9), 417 (7), 337 (7), 310 (6), 233 (6), 154 (10), 136 (7).
DOI: 10.14272/ixuauzavcpsykm-uhfffaoysa-n/chmo0000726
title: high resolution fast-atom bombardment mass spectrometry (HRFABMS) ()
title: InChI=1S/C28H31BrN6/c1-27(2,3)32-25-23(30-20-14-7-9-16-34(20)25)18-12-11-13-19(22(18)29)24-26(33-28(4,5)6)35-17-10-8-15-21(35)31-24/h7-17,32-33H,1-6H3

description: dataset for high resolution fast-atom bombardment mass spectrometry (HRFABMS) HRMS-FAB (m/z): [M+H]+ calcd. for C28H32N679Br1, 531.1866; found, 531.1867.
DOI: 10.14272/ixuauzavcpsykm-uhfffaoysa-n.1
title: 2,2'-(2-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(30-20-14-7-9-16-34(20)25)18-12-11-13-19(22(18)29)24-26(33-28(4,5)6)35-17-10-8-15-21(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(30-20-14-7-9-16-34(20)25)18-12-11-13-19(22(18)29)24-26(33-28(4,5)6)35-17-10-8-15-21(35)31-24/h7-17,32-33H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: Brc1c(cccc1c1nc2n(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-34986 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:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000726 | high resolution fast-atom bombardment mass spectrometry (HRFABMS) CHMO:0000763 | attenuated total reflectance Fourier transform infrared spectroscopy (ATR-FTIR) The physical chemical entity[CHEBI_24431] was deposited to the Molecule Archive of the Karlsruhe Insitute of Technology (KIT) with the following Sample ID: Used ontologies: CHEBI - Chemical Entities of Biological Interest CHEMINF - chemical information ontology (information entities about chemical entities) CHMO - Chemical Methods Ontology OBI - Ontology for Biomedical Investigations