cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
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 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.02 (d, J = 1.6 Hz, 1H), 7.63 (d, J = 0.7 Hz, 1H), 7.44 (d, J = 8.7 Hz, 2H), 7.19 (d, J = 3.2 Hz, 1H), 7.11 (dd, J = 0.7 Hz, J = 3.1 Hz, 1H), 7.03 (d, J = 8.7 Hz, 2H), 6.94 (d, J = 8.7 Hz, 2H), 6.84 (d, J = 8.7 Hz, 2H), 5.38 (s, 2H), 5.22 (s, 2H), 3.83 (s, 3H), 3.79 (s, 3H).
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n.1
title: methyl 6-bromo-1-(4-methoxybenzyl)-1H-indole-4-carboxylate
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: 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/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, and canonical SMILES descriptor[cheminf_000007]: COc1ccc(cc1)Cn1ccc2c1cc(Br)cc2C(=O)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-34725 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 77.2 (°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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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: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/aqasduwymyhqgn-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
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 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
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 multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nslhwllkhincse-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2997 (vw), 2948 (w), 2836 (w), 1710 (vs), 1611 (m), 1599 (m), 1511 (vs), 1432 (s), 1392 (w), 1351 (w), 1329 (s), 1286 (m), 1247 (vs), 1190 (s), 1160 (vs), 1116 (s), 1086 (m), 1031 (s), 1007 (m), 909 (s), 868 (m), 847 (m), 822 (m), 790 (vs), 761 (s), 725 (s), 690 (m), 679 (m), 645 (m), 633 (m), 599 (m), 584 (m), 552 (w), 524 (w), 510 (w), cm–1.
DOI: 10.14272/aqasduwymyhqgn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 166.1 (Cq), 159.6 (Cq), 159.3 (Cq), 137.7 (Cq), 130.9 (CH), 130.1 (2CH), 128.3 (Cq), 128.2 (Cq), 128.1 (2CH), 127.4 (Cq), 125.9 (CH), 122.9 (Cq), 117.1 (CH), 114.3 (2CH), 114.1 (Cq), 114.0 (2CH), 103.1 (CH), 66.5 (CH2), 55.3 (2CH3), 49.8 (CH2).
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.04 (bs, 1H), 7.53 (d, J = 8.7 Hz, 1H), 7.14 (dd, J = 2.4 Hz, J = 2.9 Hz, 1H), 6.94 (d, J = 1.6 Hz, 1H), 6.83 (dd, J = 2.2 Hz, J = 8.6 Hz, 1H), 6.51–6.50 (m, 1H), 4.29 (t, J = 6.1 Hz, 2H), 3.84 (t, J = 6.1 Hz, 2H). Impurities: Ethyl acetate (2.02, 1.27), water (1.54), silicone grease (0.08)
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n.1
title: 6-(2-chloroethoxy)-1H-indole
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

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/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2, and canonical SMILES descriptor[cheminf_000007]: ClCCOc1ccc2c(c1)[nH]cc2, 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-34689 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 106.8 (°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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/uqyhcipqszdvbx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 154.9 (Cq), 136.4 (Cq), 123.4 (CH), 122.9 (Cq), 121.4 (CH), 110.4 (CH), 102.6 (CH), 96.4 (CH), 69.0 (CH2), 42.1 (CH2).
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3387 (vs), 3097 (w), 2962 (w), 2921 (w), 2868 (w), 1619 (m), 1578 (w), 1507 (s), 1453 (s), 1402 (m), 1326 (w), 1300 (vs), 1256 (m), 1239 (m), 1210 (s), 1180 (vs), 1123 (s), 1094 (w), 1071 (w), 1034 (vs), 962 (s), 897 (w), 870 (w), 824 (m), 815 (vs), 758 (vs), 721 (vs), 660 (vs), 633 (w), 605 (s), 552 (w), 506 (vs) cm–1.
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 70 °C), m/z (%): 197/195 (18/64) [M]+, 132 (100) [M - chloroethyl]+, 104 (18).HRMS–EI (C10H10NO35Cl) (m/z): [M]+ calcd 195.0447; found 195.0445.
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uqyhcipqszdvbx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C10H10ClNO/c11-4-6-13-9-2-1-8-3-5-12-10(8)7-9/h1-3,5,7,12H,4,6H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3408 (s), 2921 (w), 2850 (w), 1883 (w), 1725 (w), 1707 (w), 1664 (w), 1625 (w), 1596 (w), 1561 (w), 1493 (m), 1469 (w), 1451 (m), 1439 (m), 1392 (m), 1332 (s), 1309 (s), 1268 (w), 1232 (w), 1200 (w), 1088 (s), 1058 (w), 1043 (m), 994 (m), 943 (w), 890 (w), 878 (m), 857 (s), 805 (vs), 758 (s), 728 (vs), 652 (w), 608 (s), 586 (s), 565 (w) cm–1.
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 30 °C), m/z (%): 243 (100) [M]+, 116 (64) [M - I]+, 89 (35), 69 (29), 63 (23).HRMS–EI (C8H6NI) (m/z): [M]+ calcd 242.9538; found 242.9540.
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 137.2 (Cq), 128.7 (CH), 127.3 (Cq), 124.6 (CH), 122.4 (CH), 120.0 (CH), 102.9 (CH), 85.8 (Cq).
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.14 (bs, 1H), 7.77 (d, J = 0.9 Hz, 1H), 7.41 (s, 2H), 7.15 (dd, J = 2.6 Hz, J = 3.2 Hz, 1H), 6.55–6.53 (m, 1H).
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/uyfywuxbzhyqrm-uhfffaoysa-n.1
title: 6-iodo-1H-indole
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

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/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H, and canonical SMILES descriptor[cheminf_000007]: Ic1ccc2c(c1)[nH]cc2, and by the IUPAC name[cheminf_000107]: 6-iodo-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-34671 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 107.2 (°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:0000630 | infrared absorption spectroscopy (IR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/uyfywuxbzhyqrm-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (6-iodo-1H-indole)
title: InChI=1S/C8H6IN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n.1
title: N-(furan-2-ylmethyl)-1H-benzo[d]imidazol-6-amine
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

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/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15), and canonical SMILES descriptor[cheminf_000007]: c1coc(c1)CNc1ccc2c(c1)[nH]cn2, 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-34659 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 99.3 (°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:0000470 | mass spectrometry (MS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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:0001148 | 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) CHMO:0001146 | 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 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/hiumidufejbhny-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 150 °C), m/z (%): 215 (37) [M+H]+, 214 (48) [M]+, 133 (18), 81 (100) [2-Methyl-furan]+, 53 (23).HRMS–EI (C12H12ON3) (m/z): [M]+ calcd 214.0975; found 214.0975.
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Methanol-d4 [4.87 ppm], ppm) δ = 7.92 (s, 1H), 7.42 (dd, J = 0.7 Hz, J = 1.7 Hz, 1H), 7.39 (d, J = 8.7 Hz, 1H), 6.85 (d, J = 2.0 Hz, 1H), 6.78 (dd, J = 2.2 Hz, J = 8.7 Hz, 1H), 6.34–6.33 (m, 1H), 6.27 (dd, J = 0.7 Hz, J = 3.2 Hz, 1H), 4.33 (s, 2H). Two NH-Protons (2H) are not visible due to H/D-exchange in methanol-d4.
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Methanol-d4 [49.1 ppm], ppm) δ = 153.4 (1Cq), 145.2 (1Cq), 141.4 (1CH), 139.3 (1CH), 116.1 (1CH), 112.4 (1CH), 109.8 (1CH), 106.4 (1CH), 95.7 (1CH), 41.5 (1CH2). The two ring-fusing carbons 3a and 7a (2C) are not visible, possibly due to tautomerization of the benzimidazole. However, the HMBC spectrum shows correlations with two carbons at 132.1 and 136.9.
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3299 (m), 3138 (m), 3115 (m), 2921 (w), 2851 (w), 2453 (m), 2337 (m), 2272 (m), 1621 (s), 1579 (m), 1489 (vs), 1435 (vs), 1405 (s), 1337 (vs), 1244 (s), 1203 (vs), 1139 (vs), 1115 (s), 1065 (m), 1034 (m), 1021 (w), 1007 (m), 933 (s), 931 (s), 882 (m), 871 (w), 802 (vs), 759 (vs), 735 (vs), 630 (m), 618 (m), 605 (s), 548 (s) cm–1.
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/hiumidufejbhny-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H11N3O/c1-2-10(16-5-1)7-13-9-3-4-11-12(6-9)15-8-14-11/h1-6,8,13H,7H2,(H,14,15)

description: dataset for distortionless enhancement with polarization transfer (DEPT)