cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n.1
title: 4-(2-(cyclopropylmethoxy)-5-methyl-4-nitrophenyl)morpholine
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: 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/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, and canonical SMILES descriptor[cheminf_000007]: [O-][N+](=O)c1cc(OCC2CC2)c(cc1C)N1CCOCC1, 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-34677 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 136.6 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) 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) 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/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 148.8 (Cq), 146.1 (Cq), 141.7 (Cq), 128.8 (Cq), 120.4 (CH), 109.6 (CH), 73.6 (Cq), 66.9 (2CH2), 50.4 (2CH2), 21.3 (CH3), 10.1 (CH), 3.2 (2CH2).
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
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 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.61 (s, 1H), 6.66 (s, 1H), 3.92–3.88 (m, 6H), 3.27–3.25 (m, 4H), 2.59 (s, 3H), 1.35–1.26 (m, 1H), 0.69–0.64 (m, 2H), 0.38 (dt, J = 6.1 Hz, J = 4.7 Hz, 2H).
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3085 (vw), 3000 (w), 2980 (w), 2953 (w), 2846 (m), 1608 (w), 1568 (m), 1510 (s), 1489 (vs), 1448 (s), 1409 (m), 1375 (m), 1343 (m), 1309 (vs), 1215 (vs), 1113 (vs), 1069 (s), 1027 (vs), 992 (vs), 924 (s), 899 (m), 870 (vs), 837 (m), 819 (m), 795 (m), 754 (s), 728 (m), 714 (w), 657 (m), 645 (m), 602 (w), 568 (w), 541 (w) cm–1.
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
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 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
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 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/dlrccgdvtzdvdr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
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 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 155.3 (Cq), 137.4 (Cq), 137.0 (Cq), 128.7 (2CH), 127.5 (CH), 127.4 (CH), 126.7 (2CH), 123.2 (Cq), 121.4 (CH), 109.8 (CH), 101.5 (CH), 94.8 (CH), 71.2 (CH2), 67.9 (CH2), 59.2 (CH3), 50.0 (CH2).
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

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 = 8.7 Hz, 1H), 7.31–7.22 (m, 3H), 7.10–7.08 (m, 2H), 7.02 (d, J = 3.2 Hz, 1H), 6.82 (dd, J = 2.3 Hz, J = 8.6 Hz, 1H), 6.78 (s, 1H), 6.47 (d, J = 3.2 Hz, 1H), 5.25 (s, 2H), 4.10 (t, J = 4.8 Hz, 2H), 3.73 (t, J = 4.8 Hz, 2H), 3.43 (s, 3H).
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n.1
title: 1-benzyl-6-(2-methoxyethoxy)-1H-indole
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

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/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)n(cc2)Cc1ccccc1, 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-34858 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:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/nupyaazrwfwipj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50 °C), m/z (%): 281 (100) [M]+, 223 (61), 91 (41) [Benzyl]+.HRMS–EI (C18H19NO2) (m/z): [M]+ calcd 281.1410; found 281.1411.
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3063 (vw), 3029 (vw), 2979 (vw), 2921 (w), 2876 (w), 2817 (w), 1621 (s), 1572 (w), 1511 (m), 1489 (s), 1452 (vs), 1390 (w), 1358 (w), 1319 (m), 1261 (s), 1213 (s), 1179 (vs), 1123 (vs), 1082 (s), 1060 (m), 1028 (s), 959 (s), 904 (w), 853 (w), 806 (s), 751 (w), 705 (vs), 630 (m), 588 (w), 567 (w) cm–1.
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/nupyaazrwfwipj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H19NO2/c1-20-11-12-21-17-8-7-16-9-10-19(18(16)13-17)14-15-5-3-2-4-6-15/h2-10,13H,11-12,14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n.1
title: N-(furan-2-ylmethyl)-1H-indol-6-amine
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

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/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2, and canonical SMILES descriptor[cheminf_000007]: c1coc(c1)CNc1ccc2c(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-34665 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 65.3 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H 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/siyxxgjgojlsfc-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50 °C), m/z (%): 212 (80) [M]+, 131 (100) [6-NH-Indol]+, 104 (19), 81 (22).HRMS–EI (C13H12ON2) (m/z): [M]+ calcd 212.0944; found 212.0943.
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetonitrile-d3 [1.94 ppm], ppm) δ = 8.86 (bs, 1H), 7.42 (d, J = 1.0 Hz, 1H), 7.30 (d, J = 8.4 Hz, 1H), 6.98 (dd, J = 2.4 Hz, J = 3.1 Hz, 1H), 6.66 (s, 1H), 6.52 (dd, J = 2.0 Hz, J = 8.5 Hz, 1H), 6.35 (dd, J = 1.8 Hz, J = 3.1 Hz, 1H), 6.29–6.26 (m, 2H), 4.56 (bs, 1H), 4.30 (s, 2H).
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Acetonitrile-d3 [118.7 ppm], ppm) δ = 155.4 (Cq), 145.7 (Cq), 143.1 (CH), 138.9 (Cq), 123.4 (CH), 122.0 (CH), 121.9 (Cq), 111.7 (CH), 111.0 (CH), 108.1 (CH), 102.7 (CH), 94.9 (CH), 42.7 (CH2).
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3335 (w), 3193 (m), 2918 (w), 2853 (w), 1633 (m), 1601 (w), 1579 (w), 1507 (m), 1448 (m), 1358 (m), 1341 (m), 1319 (w), 1261 (m), 1210 (w), 1184 (m), 1149 (s), 1099 (m), 1077 (m), 1062 (w), 1010 (s), 942 (w), 912 (m), 894 (w), 884 (w), 837 (w), 796 (vs), 756 (m), 713 (vs), 623 (m), 596 (s), 568 (s), 527 (s) cm–1.
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/siyxxgjgojlsfc-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C13H12N2O/c1-2-12(16-7-1)9-15-11-4-3-10-5-6-14-13(10)8-11/h1-8,14-15H,9H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 217 (48) [M]+, 133 (100) [6-Hydroxy-indol]+, 104 (24).HRMS–EI (C13H15O2N) (m/z): [M]+ calcd 217.1097; found 217.1098.
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n.1
title: 6-((3-methyloxetan-3-yl)methoxy)-1H-indole
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

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/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3, and canonical SMILES descriptor[cheminf_000007]: CC1(COC1)COc1ccc2c(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-34695 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 130.1 (°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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/oadviowfbonuse-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.11 (bs, 1H), 7.53 (d, J = 8.6 Hz, 1H), 7.11 (dd, J = 2.4 Hz, J = 3.2 Hz, 1H), 6.94 (d, J = 1.5 Hz, 1H), 6.84 (dd, J = 2.2 Hz, J = 8.6 Hz, 1H), 6.51–6.50 (m, 1H), 4.69 (d, J = 5.9 Hz, 2H), 4.49 (d, J = 5.9 Hz, 2H), 4.07 (s, 2H), 1.48 (s, 3H).
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 155.8 (Cq), 136.4 (Cq), 123.2 (CH), 122.4 (Cq), 121.2 (CH), 110.3 (CH), 102.5 (CH), 95.6 (CH), 80.0 (2CH2), 73.5 (CH2), 39.8 (Cq), 21.4 (CH3).
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3245 (m), 2956 (w), 2914 (w), 2880 (m), 1616 (w), 1579 (w), 1511 (m), 1456 (m), 1441 (w), 1411 (w), 1385 (w), 1349 (w), 1324 (w), 1295 (m), 1271 (w), 1251 (m), 1227 (w), 1208 (w), 1174 (vs), 1113 (w), 1092 (w), 1043 (vs), 969 (vs), 945 (s), 901 (w), 843 (m), 807 (vs), 756 (vs), 713 (vs), 628 (vs), 613 (m), 582 (m), 535 (w) cm–1.
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/oadviowfbonuse-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C13H15NO2/c1-13(7-15-8-13)9-16-11-3-2-10-4-5-14-12(10)6-11/h2-6,14H,7-9H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/zvjfhsszxwfkti-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (6-(2-methoxyethoxy)-1-propan-2-ylindole)
title: InChI=1S/C14H19NO2/c1-11(2)15-7-6-12-4-5-13(10-14(12)15)17-9-8-16-3/h4-7,10-11H,8-9H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2973 (w), 2927 (w), 2874 (w), 2817 (w), 1619 (s), 1572 (w), 1509 (m), 1486 (s), 1455 (vs), 1402 (w), 1367 (m), 1319 (s), 1289 (m), 1222 (vs), 1197 (vs), 1163 (s), 1123 (vs), 1096 (s), 1065 (s), 1033 (s), 959 (s), 904 (w), 854 (w), 803 (vs), 751 (w), 707 (vs), 664 (w), 632 (m), 531 (w) cm–1.