cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ipvpmkzybawphp-uhfffaoysa-n.1
title: 5-(6-bromo-1H-indol-4-yl)nonan-5-ol
title: InChI=1S/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3

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/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: CCCCC(c1cc(Br)cc2c1cc[nH]2)(CCCC)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-35151 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 121.2 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) 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/ipvpmkzybawphp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.18 (bs, 1H), 7.46 (s, 1H), 7.31 (d, J = 1.7 Hz, 1H), 7.17 (dd, J = 2.6 Hz, J = 3.3 Hz, 1H), 6.73–6.72 (m, 1H), 2.15–2.07 (m, 2H), 1.95–1.88 (m, 3H), 1.31–1.18 (m, 6H), 1.03–0.92 (m, 2H), 0.81 (t, J = 7.2 Hz, 6H). Impurities: Water (1.56), cyclohexane (1.43), silicone grease (0.08).
DOI: 10.14272/ipvpmkzybawphp-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ipvpmkzybawphp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3560 (w), 3517 (w), 3261 (s), 3106 (w), 3064 (w), 2955 (vs), 2924 (s), 2857 (s), 1703 (w), 1605 (m), 1572 (w), 1504 (w), 1465 (m), 1432 (w), 1412 (s), 1377 (m), 1340 (m), 1327 (s), 1315 (m), 1276 (m), 1259 (m), 1200 (m), 1164 (m), 1145 (w), 1111 (m), 1089 (vs), 1041 (s), 1013 (s), 972 (w), 943 (w), 895 (s), 878 (vs), 844 (vs), 820 (s), 776 (vs), 728 (vs), 673 (s), 584 (s), 561 (m), 527 (m) cm–1.
DOI: 10.14272/ipvpmkzybawphp-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/ipvpmkzybawphp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C17H24BrNO/c1-3-5-8-17(20,9-6-4-2)15-11-13(18)12-16-14(15)7-10-19-16/h7,10-12,19-20H,3-6,8-9H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927 (w), 2884 (w), 2836 (w), 2819 (w), 1704 (vs), 1613 (s), 1587 (w), 1511 (vs), 1489 (w), 1441 (s), 1392 (w), 1341 (m), 1303 (m), 1292 (m), 1245 (vs), 1194 (vs), 1160 (vs), 1125 (vs), 1094 (vs), 1061 (s), 1030 (vs), 984 (s), 841 (m), 816 (m), 789 (vs), 756 (m), 721 (s), 698 (w), 669 (w), 626 (w), 601 (w), 527 (w), 506 (w) cm–1.
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 170 °C), m/z (%): 413 (37) [M]+, 121 (100) [p-methoxy benzyl]+.HRMS–EI (C23H27O6N) (m/z): [M]+ calcd 413.1833; found 413.1835.
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n.1
title: 2-methoxyethyl 1-(4-methoxybenzyl)-6-(2-methoxyethoxy)-1H-indole-4-carboxylate
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

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/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1cc(C(=O)OCCOC)c2c(c1)n(cc2)Cc1ccc(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-35162 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001150 | 1H--1H correlation spectroscopy (1H-1H COSY) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/nxwrtjitfccxag-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.62 (d, J = 2.1 Hz, 1H), 7.16 (d, J = 3.2 Hz, 1H), 7.09 (d, J = 2.7 Hz, 1H), 7.06–7.02 (m, 3H), 6.82 (d, J = 8.7 Hz, 2H), 5.21 (s, 2H), 4.54 (t, J = 4.8 Hz, 2H), 4.17 (t, J = 4.7 Hz, 2H), 3.80–3.74 (m, 7H), 3.46 (2s, 6H).
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 167.2 (Cq), 159.1 (Cq), 154.3 (Cq), 137.7 (Cq), 129.5,(CH) 129.0 (Cq), 128.0 (2CH), 123.4 (Cq), 121.9 (Cq), 114.2 (2CH), 111.9 (CH), 102.6 (CH), 100.8 (CH), 71.1 (CH2), 70.6 (CH2), 68.2 (CH2), 63.7 (CH2), 59.2 (CH3), 59.0 (CH3), 55.2 (CH3), 49.7 (CH2).
DOI: 10.14272/nxwrtjitfccxag-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C23H27NO6/c1-26-10-12-29-19-14-21(23(25)30-13-11-27-2)20-8-9-24(22(20)15-19)16-17-4-6-18(28-3)7-5-17/h4-9,14-15H,10-13,16H2,1-3H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.51 (d, J = 9.0 Hz, 1H), 7.07 (d, J = 8.8 Hz, 2H), 7.01 (d, J = 3.1 Hz, 1H), 6.85–6.81 (m, 4H), 6.46 (d, J = 3.1 Hz, 1H), 5.19 (s, 2H), 4.13 (t, J = 4.8 Hz, 2H), 3.78–3.74 (m, 5H), 3.46 (s, 3H).
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 159.0 (Cq), 155.3 (Cq), 136.9 (Cq), 129.4 (Cq), 128.1 (2CH), 127.2 (CH), 123.3 (Cq), 121.4 (CH), 114.1 (2CH), 109.7 (CH), 101.4 (CH), 94.8 (CH), 71.2 (CH2), 67.9 (CH2), 59.2 (CH3), 55.3 (CH3), 49.5 (CH2).
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927 (w), 2876 (w), 2834 (w), 1613 (s), 1585 (w), 1572 (w), 1510 (vs), 1489 (m), 1453 (s), 1422 (w), 1390 (vw), 1357 (w), 1317 (m), 1303 (m), 1244 (vs), 1214 (s), 1174 (vs), 1123 (vs), 1082 (vs), 1060 (m), 1030 (vs), 960 (s), 902 (vw), 806 (vs), 751 (m), 711 (s), 630 (m), 588 (w), 544 (w), 514 (w) cm–1.
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xnmwkgyfeqjtra-uhfffaoysa-n.1
title: 1-(4-methoxybenzyl)-6-(2-methoxyethoxy)-1H-indole
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

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/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)n(cc2)Cc1ccc(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-35173 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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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:0000470 | mass spectrometry (MS) 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/xnmwkgyfeqjtra-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H21NO3/c1-21-11-12-23-18-8-5-16-9-10-20(19(16)13-18)14-15-3-6-17(22-2)7-4-15/h3-10,13H,11-12,14H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 311 (59) [M]+, 121 (100) [4-methoxy benzyl]+.HRMS–EI (C19H21O3N) (m/z): [M]+ calcd 311.1516; found 311.1517.
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 110 °C), m/z (%): 241/239 (99/100) [M]+, 224/222 (29/28), 219 (14), 196/194 (15/16), 169 (19), 119 (12), 69 (35).HRMS–EI (C9H6NO279Br) (m/z): [M]+ calcd 238.9576; found 238.9577.
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n.1
title: 6-bromo-1H-indole-4-carboxylic acid
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(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/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13), and canonical SMILES descriptor[cheminf_000007]: Brc1cc(C(=O)O)c2c(c1)[nH]cc2, and by the IUPAC name[cheminf_000107]: 6-bromo-1H-indole-4-carboxylic 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-34866 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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000470 | mass spectrometry (MS) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) CHMO:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) 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/lixznrvuwpycnc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3369 (m), 2975 (w), 2836 (w), 2662 (w), 2616 (w), 2577 (w), 1727 (w), 1660 (vs), 1606 (s), 1561 (w), 1483 (m), 1436 (m), 1405 (w), 1336 (s), 1295 (vs), 1259 (s), 1208 (m), 1181 (s), 1113 (m), 997 (w), 921 (w), 894 (m), 854 (m), 786 (vs), 754 (m), 721 (s), 698 (m), 656 (m), 577 (w), 543 (m), 509 (m) cm–1.
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 167.2 (Cq), 137.7 (Cq), 128.6 (CH), 126.3 (Cq), 124.4 (CH), 123.0 (Cq), 118.3 (CH), 112.3 (Cq), 102.4 (CH).
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/lixznrvuwpycnc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-bromo-1H-indole-4-carboxylic acid)
title: InChI=1S/C9H6BrNO2/c10-5-3-7(9(12)13)6-1-2-11-8(6)4-5/h1-4,11H,(H,12,13)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 12.93 (bs, 1H), 11.51 (bs, 1H), 7.83 (dd, J = 0.9 Hz, J = 1.8 Hz, 1H), 7.76 (d, J = 1.7 Hz, 1H), 7.54 (pseudo-t, J = 2.8 Hz, 1H), 6.96–6.94 (m, 1H). Impurities: water (3.33), ethyl acetate (4.02, 1.99, 1.17).
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C15H20N2O4/c1-11-8-14(16-4-6-20-7-5-16)15(9-13(11)17(18)19)21-10-12-2-3-12/h8-9,12H,2-7,10H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 292 (97) [M]+, 238 (100) [M - cyclopropyl methylene]+, 237 (58), 221 (59), 191 (72), 55 (73).HRMS–EI (C15H20O4N2) (m/z): [M]+ calcd 292.1418; found 292.1416.