cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.50 (d, J = 2.6 Hz, 1H), 7.22 (d, J = 8.4 Hz, 1H), 7.08 (dd, J = 2.6 Hz, J = 8.4 Hz, 1H), 3.85 (d, J = 6.8 Hz, 2H), 2.53 (s, 3H), 1.32–1.23 (m, 1H), 0.71–0.65 (m, 2H), 0.40–0.35 (m, 2H).
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 157.5 (Cq), 149.4 (Cq), 133.4 (CH), 125.5 (Cq), 120.6 (CH), 109.8 (CH), 73.4 (CH2), 19.8 (CH3), 10.1 (CH), 3.3 (2CH2).
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 30 °C), m/z (%): 207 (16) [M]+, 190 (6), 179 (11), 136 (9), 55 (100) [cyclopropyl methyl]+.HRMS–EI (C11H13O3N) (m/z): [M]+ calcd 207.0891; found 207.0890.
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3009 (vw), 2931 (vw), 2873 (vw), 1625 (w), 1571 (w), 1523 (vs), 1469 (w), 1407 (w), 1385 (w), 1346 (s), 1307 (m), 1281 (m), 1239 (vs), 1201 (w), 1149 (vw), 1065 (w), 1026 (s), 1013 (s), 901 (w), 857 (w), 810 (m), 771 (vw), 749 (w) cm–1.
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/nirhpyizgjdjac-uhfffaoysa-n.1
title: 4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

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/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)c1cc(OCC2CC2)ccc1C, and by the IUPAC name[cheminf_000107]: 4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene. 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-34581 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) 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) 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/nirhpyizgjdjac-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (4-(cyclopropylmethoxy)-1-methyl-2-nitrobenzene)
title: InChI=1S/C11H13NO3/c1-8-2-5-10(6-11(8)12(13)14)15-7-9-3-4-9/h2,5-6,9H,3-4,7H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 60 °C), m/z (%): 287/285 (10/10) [M]+, 216 (5), 214 (6), 77 (6), 55 (100) [cyclopropyl methyl]+.HRMS–EI (C11H12O3N79Br) (m/z): [M]+ calcd 284.9995; found 284.9994.
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927 (w), 2877 (w), 2854 (vw), 1555 (m), 1509 (vs), 1468 (s), 1409 (s), 1385 (w), 1327 (vs), 1299 (vs), 1268 (s), 1245 (vs), 1194 (s), 1174 (m), 1086 (w), 1033 (s), 1021 (s), 997 (vs), 969 (s), 941 (m), 907 (w), 887 (vs), 853 (m), 836 (m), 822 (s), 793 (s), 772 (m), 755 (vs), 688 (w), 611 (w), 582 (w), 534 (w), 517 (w) cm–1.
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.55 (s, 1H), 7.52 (s, 1H), 3.95 (d, J = 6.7 Hz, 2H), 2.54 (s, 3H), 1.38–1.28 (m, 1H), 0.69 (q, J = 6.0 Hz, 2H), 0.43 (q, J = 5.2 Hz, 2H). Impurities: Water (1.54 ppm).
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 154.0 (Cq), 148.1 (Cq), 136.8 (CH), 127.0 (Cq), 118.4 (Cq), 109.2 (CH), 74.4 (CH2), 19.8 (CH3), 9.9 (CH), 3.3 (2CH2).
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/kgoqrokywcorhx-uhfffaoysa-n.1
title: 1-bromo-2-(cyclopropylmethoxy)-5-methyl-4-nitrobenzene
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

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/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3, and canonical SMILES descriptor[cheminf_000007]: Brc1cc(C)c(cc1OCC1CC1)[N+](=O)[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-34526 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 87.4 (°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:0000630 | infrared absorption spectroscopy (IR) 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) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000596 | distortionless enhancement with polarization transfer (DEPT) 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/kgoqrokywcorhx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H12BrNO3/c1-7-4-9(12)11(5-10(7)13(14)15)16-6-8-2-3-8/h4-5,8H,2-3,6H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n.1
title: 6-(2,5-dimethylpyrrol-1-yl)-1H-indole
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(n1c1ccc2c(c1)[nH]cc2)C, and by the IUPAC name[cheminf_000107]: 6-(2,5-dimethylpyrrol-1-yl)-1H-indole. 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-34276 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000470 | mass spectrometry (MS) 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) 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/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 135.6 (Cq), 133.5 (Cq), 129.3 (2Cq), 127.2 (Cq), 125.3 (CH), 120.8 (CH), 120.6 (CH), 110.8 (CH), 105.1 (2CH), 102.8 (CH), 13.0 (2CH3).
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.25 (bs, 1H), 7.69 (d, J = 8.3 Hz, 1H), 7.31 (dd, J = 3.3 Hz, J = 2.4 Hz, 1H), 7.25 (s, 1H), 6.97 (dd, J = 1.7 Hz, J = 8.3 Hz, 1H), 6.60 - 6.62 (m, 1H), 5.93 (s, 2H), 2.05 (s, 6H).
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 30 °C), m/z (%): 210 (100) [M]+, 195 (14), 181 (19), 169 (35), 154 (14), 131 (27), 119 (28), 105 (10), 69 (78)HRMS–EI (C14H14N2) (m/z): [M]+ calcd 210.1151; found 210.1152.
DOI: 10.14272/zicyxhgtwsbxcc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-(2,5-dimethylpyrrol-1-yl)-1H-indole)
title: InChI=1S/C14H14N2/c1-10-3-4-11(2)16(10)13-6-5-12-7-8-15-14(12)9-13/h3-9,15H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3323 (vs), 2918 (w), 2850 (w), 1619 (w), 1504 (m), 1455 (m), 1407 (s), 1400 (s), 1378 (m), 1341 (s), 1324 (w), 1313 (m), 1271 (m), 1213 (w), 1186 (w), 1166 (w), 1086 (m), 1064 (w), 1030 (m), 1007 (w), 905 (w), 867 (m), 815 (s), 768 (s), 756 (vs), 730 (vs), 720 (vs), 694 (w), 646 (w), 628 (m), 564 (w), 543 (m), 487 (w) cm–1.
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H16BrNO3/c1-22-14-5-3-12(4-6-14)11-20-8-7-15-16(18(21)23-2)9-13(19)10-17(15)20/h3-10H,11H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 110 °C), m/z (%): 375/373 (32/32) [M]+, 121 (100) [p-methoxy benzyl]+,HRMS–EI (C18H16O3N79Br) (m/z): [M]+ calcd 373.0308; found 373.0306.
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16BrNO3/c1-22-14-5-3-12(4-6-14)11-20-8-7-15-16(18(21)23-2)9-13(19)10-17(15)20/h3-10H,11H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.7 (Cq), 159.3 (Cq), 137.8 (Cq), 130.9 (CH), 128.3 (Cq), 128.1 (2CH), 127.3 (Cq), 125.9 (CH), 122.8 (Cq), 117.1 (CH), 114.3 (2CH), 114.1 (Cq), 103.0 (CH), 55.3 (CH3), 51.9 (CH3), 49.8 (CH2).
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C25H22BrNO4/c1-29-20-7-3-17(4-8-20)15-27-12-11-22-23(13-19(26)14-24(22)27)25(28)31-16-18-5-9-21(30-2)10-6-18/h3-14H,15-16H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 180 °C), m/z (%): 481/479 (8/7) [M]+, 121 (100) [p-methoxy benzyl]+.HRMS–EI (C25H22O4N79Br)) (m/z): [M]+ calcd 479.0727; found 479.029.
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H22BrNO4/c1-29-20-7-3-17(4-8-20)15-27-12-11-22-23(13-19(26)14-24(22)27)25(28)31-16-18-5-9-21(30-2)10-6-18/h3-14H,15-16H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3009 (vw), 2951 (w), 2924 (w), 2833 (w), 1706 (s), 1612 (w), 1584 (w), 1509 (vs), 1448 (m), 1395 (w), 1378 (w), 1349 (w), 1327 (w), 1288 (m), 1241 (vs), 1164 (vs), 1120 (s), 1085 (m), 1030 (vs), 1001 (s), 932 (m), 922 (m), 881 (w), 849 (m), 826 (s), 809 (vs), 789 (vs), 762 (s), 741 (m), 725 (s), 688 (m), 654 (m), 630 (w), 608 (m), 579 (w), 560 (m), 537 (m), 511 (m) cm–1.
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16BrNO3/c1-22-14-5-3-12(4-6-14)11-20-8-7-15-16(18(21)23-2)9-13(19)10-17(15)20/h3-10H,11H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.01 (d, J = 1.6 Hz, 1H), 7.64 (d, J = 0.7 Hz, 1H), 7.23 (d, J = 3.2 Hz, 1H), 7.14 (dd, J = 0.7 Hz, J = 3.2 Hz, 1H), 7.04 (d, J = 8.7 Hz, 2H), 6.85 (d, J = 8.7 Hz, 2H), 5.24 (s, 2H), 3.99 (s, 3H), 3.79 (s, 3H).
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n.1
title: 4-methoxybenzyl 6-bromo-1-(4-methoxybenzyl)-1H-indole-4-carboxylate
title: InChI=1S/C25H22BrNO4/c1-29-20-7-3-17(4-8-20)15-27-12-11-22-23(13-19(26)14-24(22)27)25(28)31-16-18-5-9-21(30-2)10-6-18/h3-14H,15-16H2,1-2H3

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/C25H22BrNO4/c1-29-20-7-3-17(4-8-20)15-27-12-11-22-23(13-19(26)14-24(22)27)25(28)31-16-18-5-9-21(30-2)10-6-18/h3-14H,15-16H2,1-2H3, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)COC(=O)c1cc(Br)cc2c1ccn2Cc1ccc(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-34730 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 82.0 (°C) Boiling point descriptor[CHEMINF_000257]: Refractive index descriptor[CHEMINF_000253]: The physical chemical entity[CHEBI_24431] can be further described by the following assays[OBI:0000070][CHMO:0001133]: CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) 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) 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/nslhwllkhincse-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H16BrNO3/c1-22-14-5-3-12(4-6-14)11-20-8-7-15-16(18(21)23-2)9-13(19)10-17(15)20/h3-10H,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H16BrNO3/c1-22-14-5-3-12(4-6-14)11-20-8-7-15-16(18(21)23-2)9-13(19)10-17(15)20/h3-10H,11H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H16BrNO3/c1-22-14-5-3-12(4-6-14)11-20-8-7-15-16(18(21)23-2)9-13(19)10-17(15)20/h3-10H,11H2,1-2H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)