cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ztmwuefpxmddbx-uhfffaoysa-n.1
title: 4,16-di(9-(4-(2-thienyl)phenyl)-3,6-dimethoxycarbazole)[2.2]paracyclophane
title: InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3

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/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)c1cc(OC)ccc1n2c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)n1c2ccc(cc2c2c1ccc(c2)OC)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-28413 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°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:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) 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/ztmwuefpxmddbx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.93–7.90 (m, 4H), 7.63–7.61 (m, 4H), 7.59 (d, J = 2.5 Hz, 4H), 7.46 (d, J = 3.8 Hz, 2H), 7.43–7.40 (m, 4H), 7.18 (d, J = 3.8 Hz, 2H), 7.10–7.07 (m, 4H), 6.87 (dd, J = 1.8 Hz, J = 7.8 Hz, 2H), 6.76 (d, J = 1.8 Hz, 2H), 6.69 (d, J = 7.8 Hz, 2H), 3.98 (s, 12H), 3.91–3.85 (m, 2H), 3.10–3.03 (m, 2H), 3.01–2.98 (m, 4H). Impurities: water from CDCl3 at 1.55 ppm, cyclohexane at 1.43 ppm, grease at 1.33 - 0,8 ppm, silicon grease at 0.08 ppm.
DOI: 10.14272/ztmwuefpxmddbx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 154.1 (4C), 144.0 (2C), 143.1 (2C), 140.2 (2C), 137.3 (2C), 137.2 (2C), 136.1 (4C), 135.1 (2C), 134.8 (2C), 133.3 (2C), 133.0 (2C), 129.8 (2C), 127.3 (2C), 127.0 (4C), 126.9 (4C), 124.0 (2C), 123.7 (4C), 115.2 (4C), 110.7 (4C), 103.0 (4C), 56.1 (4C), 34.4 (2C), 34.2 (2C).
DOI: 10.14272/ztmwuefpxmddbx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3

description: dataset for mass spectrometry (MS) ESI (m/z): 975/974 (14/21) [M]+, 684/683/682/681 (14/32/47/100), 488/487 (67/96), 316 (34), 289/288 (15/85); HRMS–ESI (m/z): [M]+ calcd for C64H50N2O4S2, 974.3212; found, 974.3188.
DOI: 10.14272/ztmwuefpxmddbx-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) ()
title: InChI=1S/C64H50N2O4S2/c1-67-47-21-25-57-53(35-47)54-36-48(68-2)22-26-58(54)65(57)45-17-13-43(14-18-45)61-29-31-63(71-61)51-33-39-5-9-41(51)11-7-40-6-10-42(12-8-39)52(34-40)64-32-30-62(72-64)44-15-19-46(20-16-44)66-59-27-23-49(69-3)37-55(59)56-38-50(70-4)24-28-60(56)66/h5-6,9-10,13-38H,7-8,11-12H2,1-4H3

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/kpgrrbwouzppti-uhfffaoysa-n.1
title: 3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole
title: InChI=1S/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,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/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: CC(c1ccc2c(c1)c1cc(ccc1n2c1ccc(cc1)c1cccs1)C(C)(C)C)(C)C, and by the IUPAC name[cheminf_000107]: 3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole. 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-28371 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 193.0 (°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:0001071 | heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) 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/kpgrrbwouzppti-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole)
title: InChI=1S/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Dichloromethane-d2 [5.32 ppm], ppm) δ = 8.18–8.17 (m, 2H), 7.86–7.83 (m, 2H), 7.61–7.58 (m, 2H), 7.51–7.48 (m, 2H), 7.44 (dd, J = 1.1 Hz, J = 3.7 Hz, 1H), 7.42–7.39 (m, 2H), 7.37 (dd, J = 1.1 Hz, J = 5.2 Hz, 1H), 7.15 (dd, J = 3.5 Hz, J = 5.1 Hz, 1H), 1.47 (s, 18H). Water from CDCl3 1.53 ppm, unknown impurity (probably cyclohexane) 1.47 ppm.
DOI: 10.14272/kpgrrbwouzppti-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole)
title: InChI=1S/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3043, 2956, 2901, 2864, 1626, 1604, 1536, 1503, 1487, 1470, 1431, 1409, 1391, 1363, 1326, 1293, 1258, 1238, 1207, 1174, 1145, 1129, 1105, 1079, 1050, 1035, 1017, 958, 907, 880, 850, 841, 813, 732, 694, 652, 640, 628, 611, 599, 535 cm–1.
DOI: 10.14272/kpgrrbwouzppti-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole)
title: InChI=1S/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Dichloromethane-d2 [54.0 ppm], ppm) δ = 144.0 (1C), 143.6 (2C), 139.6 (2C), 137.9 (1C), 133.5 (1C), 128.8 (1C), 127.7 (2C), 127.5 (2C), 125.8 (1C), 124.3 (2C), 124.1 (1C), 123.9 (2C), 116.9 (2C), 109.8 (2C), 35.2 (2C), 32.3 (6C).
DOI: 10.14272/kpgrrbwouzppti-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole)
title: InChI=1S/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,1-6H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 439/438/437 (15/46/100) [M]+, 423/422 (9/27), 382 (10), 154 (21), 137/136 (12/19); HRMS–FAB (m/z): [M]+ calcd for C30H31N132S1, 437.2172, found 437.2171.
DOI: 10.14272/kpgrrbwouzppti-uhfffaoysa-n/chmo0001071
title: heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY) (3,6-ditert-butyl-9-(4-thiophen-2-ylphenyl)carbazole)
title: InChI=1S/C30H31NS/c1-29(2,3)21-11-15-26-24(18-21)25-19-22(30(4,5)6)12-16-27(25)31(26)23-13-9-20(10-14-23)28-8-7-17-32-28/h7-19H,1-6H3

description: dataset for heteronuclear single quantum coherence total correlation spectroscopy (HSQC-TOCSY)
DOI: 10.14272/bhwxsuybqotele-uhfffaoysa-n.1
title: 4,16-di(4-(2-thienyl)-N,N-bis(4-methoxyphenyl)aniline)[2.2]paracyclophane
title: InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

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/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)c1ccc(s1)c1cc2CCc3ccc(CCc1cc2)cc3c1ccc(s1)c1ccc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)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-28420 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 400.0 (°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: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/bhwxsuybqotele-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

description: dataset for mass spectrometry (MS) ESI (m/z): 979/978 (43/61) [M]+, 772 (32), 490/489 (70/100); HRMS–ESI (m/z): [M]+ calcd for C64H54N2O2S2, 978.3525; found, 978.3518.
DOI: 10.14272/bhwxsuybqotele-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1601 (w), 1500 (vs), 1483 (s), 1459 (s), 1438 (s), 1402 (w), 1317 (w), 1282 (m), 1265 (w), 1235 (vs), 1190 (m), 1177 (s), 1164 (m), 1103 (m), 1031 (s), 952 (w), 824 (s), 800 (s), 779 (m), 728 (w), 713 (w), 701 (w), 577 (m), 523 (w), 489 (w) cm–1.
DOI: 10.14272/bhwxsuybqotele-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/bhwxsuybqotele-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Dichloromethane-d2 [5.32 ppm], ppm) δ = 7.50 (m, 4H), 7.25 (m, 2H), 7.09 (m, 10H), 6.94 (m, 4H), 6.87 (m, 8H), 6.76 (m, 2H), 6.68 (s, 2H), 6.61 (d, J = 7.8 Hz, 2H), 3.80 (s, 14H), 3.00–2.95 (m, 2H), 2.92–2.91 (m, 4H). Impurities: water from CD2Cl2 at 1.53 ppm, silicon grease at 0.09 ppm.
DOI: 10.14272/bhwxsuybqotele-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C64H54N2O4S2/c1-67-55-29-21-51(22-30-55)65(52-23-31-56(68-2)32-24-52)49-17-13-47(14-18-49)61-37-39-63(71-61)59-41-43-5-9-45(59)11-7-44-6-10-46(12-8-43)60(42-44)64-40-38-62(72-64)48-15-19-50(20-16-48)66(53-25-33-57(69-3)34-26-53)54-27-35-58(70-4)36-28-54/h5-6,9-10,13-42H,7-8,11-12H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Dichloromethane-d2 [54.0 ppm], ppm) δ = 156.8 (4C), 148.9 (2C), 144.9 (2C), 142.8 (2C), 141.1 (4C), 140.8 (2C), 137.7(2C), 135.6 (2C), 135.5 (2C), 133.6 (2C), 130.1 (2C), 127.6 (2C), 127.3 (8C), 126.9 (2C), 126.7 (4C), 122.8 (2C), 120.9 (4C), 115.3 (8C), 56.0 (4C), 34.8 (2C), 34.7 (2C).
DOI: 10.14272/cfbvvjrutgpkdn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,1-6H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 507/506/505/504/503 (8/40/100/41/98) [M]+, 491/490/489/488 (9/22/10/22); HRMS–FAB (m/z): [M]+ calcd for C24H26O6N179Br1, 503.0938, found 503.0936.
DOI: 10.14272/cfbvvjrutgpkdn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 153.7 (4C), 146.9 (1C), 143.1 (2C), 134.4 (2C), 131.9 (2C), 124.4 (2C), 114.3 (1C), 102.3 (4C), 61.0 (2C), 56.2 (4C).
DOI: 10.14272/cfbvvjrutgpkdn-uhfffaoysa-n.1
title: N-(4-bromophenyl)-3,4,5-trimethoxy-N-(3,4,5-trimethoxyphenyl)aniline
title: InChI=1S/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,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/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,1-6H3, and canonical SMILES descriptor[cheminf_000007]: COc1c(OC)cc(cc1OC)N(c1cc(OC)c(c(c1)OC)OC)c1ccc(cc1)Br, 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-28441 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 125.0 (°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: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/cfbvvjrutgpkdn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2997, 2973, 2953, 2932, 2900, 2885, 2829, 1584, 1499, 1485, 1446, 1417, 1401, 1349, 1302, 1271, 1224, 1208, 1181, 1125, 1069, 1050, 1024, 999, 921, 833, 807, 788, 768, 751, 738, 720, 707, 687, 652, 619, 501, 459 cm–1.
DOI: 10.14272/cfbvvjrutgpkdn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,1-6H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/cfbvvjrutgpkdn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H26BrNO6/c1-27-19-11-17(12-20(28-2)23(19)31-5)26(16-9-7-15(25)8-10-16)18-13-21(29-3)24(32-6)22(14-18)30-4/h7-14H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.32 (m, 2H), 6.94 (m, 2H), 6.29 (s, 4H), 3.85 (s, 6H), 3.73 (s, 12H).
DOI: 10.14272/bhuwfgghqftfix-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3

description: dataset for mass spectrometry (MS) FAB-MS (m/z, 3-NBA): 664/663/662 (39/100/47) [unknown impurity, visible in scans before and after product], 648/647 (27/58) [unknown impurity, visible in scans before and after product], 508/507 (41/80) [M]+, 441 (40), 154 (54), 147 (31), 137/136 (31/41), 97/95/91 (33/45/41); HRMS–FAB (m/z): [M]+ calcd for C28H29O6N1S1, 507.1710, found 507.1709.
DOI: 10.14272/bhuwfgghqftfix-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3087, 3009, 2961, 2932, 2918, 2881, 2837, 2825, 1581, 1560, 1531, 1496, 1462, 1445, 1422, 1408, 1361, 1344, 1307, 1266, 1228, 1207, 1181, 1122, 1081, 1051, 1023, 1001, 958, 921, 907, 846, 824, 807, 793, 769, 751, 731, 701, 662, 646, 637, 622, 603, 588, 535, 523 cm–1.
DOI: 10.14272/bhuwfgghqftfix-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H29NO6S/c1-30-22-14-20(15-23(31-2)27(22)34-5)29(19-11-9-18(10-12-19)26-8-7-13-36-26)21-16-24(32-3)28(35-6)25(17-21)33-4/h7-17H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Dichloromethane-d2 [5.32 ppm], ppm) δ = 7.48 (m, 2H), 7.25–7.23 (m, 2H), 7.07–7.02 (m, 3H), 6.35 (s, 4H), 3.77 (s, 6H), 3.70 (s, 12H). Impurities: water from CD2Cl2 at 1.55 ppm, grease at 1.26 ppm.