cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 90 °C), m/z (%): 188 (42) [M]+, 132 (100) [6-Amino-indol]+, 104 (25).HRMS–EI (C11H12ON2) (m/z): [M]+ calcd 188.0944; found 188.0945.
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.45 (bs, 1H), 8.15 (s, 1H), 7.54 (d, J = 8.3 Hz, 1H), 7.17 (s, 1H), 6.83 (dd, J = 1.5 Hz, J = 8.4 Hz, 1H), 6.50 (s, 1H), 2.44 (q, J = 7.5 Hz, 2H), 1.30 (t, J = 7.6 Hz, 3H). The amide-proton (1H) is not visible due to H/D-exchange.
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jnoajnphsrrucy-uhfffaoysa-n.1
title: N-(1H-indol-6-yl)propanamide
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

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/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14), and canonical SMILES descriptor[cheminf_000007]: CCC(=O)Nc1ccc2c(c1)[nH]cc2, and by the IUPAC name[cheminf_000107]: N-(1H-indol-6-yl)propanamide. 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-34701 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 150.6 (°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: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: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/jnoajnphsrrucy-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) (N-(1H-indol-6-yl)propanamide)
title: InChI=1S/C11H12N2O/c1-2-11(14)13-9-4-3-8-5-6-12-10(8)7-9/h3-7,12H,2H2,1H3,(H,13,14)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50 °C), m/z (%): 275 (100) [M]+, 191 (20), 133 (42) [6-OH-Indol]+, 57 (25).HRMS–EI (C16H21NO3) (m/z): [M]+ calcd 275.1516; found 275.1515.
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 177.3 (Cq), 157.5 (Cq), 137.6 (Cq), 124.5 (CH), 123.2 (Cq), 120.8 (CH), 113.9 (CH), 108.1 (CH), 102.0 (CH), 71.1 (CH2), 67.7 (CH2), 59.2 (CH3), 41.2 (Cq), 28.7 (3CH3).
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2978 (w), 2931 (w), 2877 (w), 2819 (vw), 1686 (s), 1611 (m), 1584 (w), 1536 (w), 1477 (s), 1431 (s), 1402 (w), 1368 (w), 1306 (vs), 1281 (s), 1264 (m), 1224 (s), 1180 (vs), 1126 (s), 1089 (vs), 1079 (s), 1058 (m), 1031 (m), 966 (w), 938 (w), 904 (vs), 863 (m), 813 (s), 803 (s), 752 (m), 711 (m), 646 (w), 630 (w), 582 (w) cm–1.
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n.1
title: 1-(6-(2-methoxyethoxy)-1H-indol-1-yl)-2,2-dimethylpropan-1-one
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: This is a physical chemical entity[CHEBI_24431] associated with a molecule[CHEBI_25367]. The molecule[CHEBI_25367] can be described by the following structural desciptors[cheminf_000085]: InChI descriptor[cheminf_000113]: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)n(cc2)C(=O)C(C)(C)C, 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-34850 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:0000470 | mass spectrometry (MS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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/bddjvwlazkxgqj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.17 (d, J = 2.2 Hz, 1H), 7.63 (d, J = 3.8 Hz, 1H), 7.42 (d, J = 8.6 Hz, 1H), 6.97 (dd, J = 2.3 Hz, J = 8.6 Hz, 1H), 6.55 (d, J = 3.8 Hz, 1H), 4.22 (t, J = 4.7 Hz, 2H), 3.79 (t, J = 4.7 Hz, 2H), 3.47 (s, 3H), 1.53 (s, 9H).
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/bddjvwlazkxgqj-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H21NO3/c1-16(2,3)15(18)17-8-7-12-5-6-13(11-14(12)17)20-10-9-19-4/h5-8,11H,9-10H2,1-4H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Acetone-d6 [2.05 ppm], ppm) δ = 9.87 (s, 1H), 7.59 (d, J = 8.6 Hz, 1H), 7.09 (s, 1H), 6.93 (d, J = 2.1 Hz, 1H), 6.71 (dd, J = 2.2 Hz, J = 8.6 Hz, 1H), 4.11 (t, J = 4.8 Hz, 2H), 3.71 (t, J = 4.8 Hz, 2H), 3.61–3.57 (m, 6H), 3.37 (s, 3H), 2.45–2.38 (m, 4H).
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Acetone-d6 [206.7 ppm], ppm) δ = 157.0 (Cq), 139.1 (Cq), 124.3 (CH), 123.9 (Cq), 121.4 (CH), 113.1 (Cq), 110.8 (CH), 96.9 (CH), 72.5 (CH2), 69.1 (CH2), 68.2 (2CH2), 59.5 (CH3), 55.8 (CH2), 55.1 (2CH2).
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 100 °C), m/z (%): 290 (29) [M]+, 204 (100) [M - morpholin]+, 146 (34) [M - morpholin - methoxy ethyl]+, 117 (10), 59 (17) [methoxy ethyl]+.HRMS–EI (C16H22O3N2) (m/z): [M]+ calcd 290.1625; found 290.1626.
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3289 (m), 2914 (w), 2888 (w), 2873 (w), 2851 (w), 2802 (w), 2766 (w), 2684 (w), 1626 (m), 1579 (vw), 1555 (m), 1506 (w), 1466 (w), 1452 (m), 1421 (w), 1401 (w), 1340 (m), 1306 (m), 1286 (s), 1252 (s), 1200 (w), 1176 (s), 1111 (vs), 1095 (vs), 1072 (vs), 1057 (s), 1038 (s), 1003 (vs), 979 (m), 963 (m), 909 (s), 863 (vs), 813 (vs), 803 (vs), 779 (s), 752 (m), 720 (w), 667 (m), 623 (s), 584 (vs) cm–1.
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n.1
title: 4-((6-(2-methoxyethoxy)-1H-indol-3-yl)methyl)morpholine
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

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/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COCCOc1ccc2c(c1)[nH]cc2CN1CCOCC1, 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-34719 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:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) CHMO:0000593 | 1H nuclear magnetic resonance spectroscopy (1H NMR) CHMO:0000470 | mass spectrometry (MS) 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/dtavasndfaqybw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dtavasndfaqybw-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C16H22N2O3/c1-19-8-9-21-14-2-3-15-13(11-17-16(15)10-14)12-18-4-6-20-7-5-18/h2-3,10-11,17H,4-9,12H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, DMSO-d6 [39.5 ppm], ppm) δ = 173.9 (Cq), 172.3 (Cq), 140.7 (Cq), 139.9 (CH), 139.1 (Cq), 121.6 (CH), 121.5 (Cq), 116.9 (CH), 104.0 (CH), 29.6 (CH2), 27.9 (CH2), 9.5 (CH3), 8.5 (CH3).
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3271 (w), 2978 (w), 2941 (w), 2878 (w), 1715 (vs), 1652 (vs), 1619 (w), 1589 (m), 1526 (s), 1486 (s), 1459 (w), 1404 (vs), 1383 (vs), 1346 (m), 1282 (s), 1241 (s), 1210 (w), 1191 (vs), 1163 (s), 1122 (s), 1106 (w), 1072 (m), 1000 (w), 922 (vs), 887 (m), 866 (m), 841 (w), 819 (s), 798 (m), 768 (s), 696 (m), 623 (m), 568 (m) cm–1.
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6 [2.50 ppm], ppm) δ = 10.22 (s, 1H), 8.79 (dd, J = 1.8 Hz, J = 0.9 Hz, 1H), 8.35 (d, J = 0.7 Hz, 1H), 7.79 (d, J = 8.6 Hz, 1H), 7.60 (dd, J = 1.8 Hz, J = 8.6 Hz, 1H), 3.17 (q, J = 7.5 Hz, 2H), 2.39 (q, J = 7.5 Hz, 2H), 1.21 (t, J = 7.4 Hz, 3H), 1.11 (t, J = 7.6 Hz, 3H).
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n.1
title: N-(1-propionyl-1H-indazol-6-yl)propionamide
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

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/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17), and canonical SMILES descriptor[cheminf_000007]: CCC(=O)Nc1ccc2c(c1)n(nc2)C(=O)CC, 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-34629 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 123.8 (°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: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/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 245 (48) [M]+, 189 (43) [M- propionyl]+, 133 (100) [6-Amino-indazol]+.HRMS–EI (C13H15N3O2) (m/z): [M]+ calcd 245.1159; found 245.1159.
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/xyxzvyxwldbrlv-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C13H15N3O2/c1-3-12(17)15-10-6-5-9-8-14-16(11(9)7-10)13(18)4-2/h5-8H,3-4H2,1-2H3,(H,15,17)

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/luenmayuymfepn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ([6-(cyclopropylmethoxy)-1H-indol-2-yl]methanol)
title: InChI=1S/C13H15NO2/c15-7-11-5-10-3-4-12(6-13(10)14-11)16-8-9-1-2-9/h3-6,9,14-15H,1-2,7-8H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.17 (bs, 1H), 7.44 (d, J = 8.4 Hz, 1H), 6.83–6.79 (m, 2H), 6.34 (d, J = 1.1 Hz, 1H), 4.79 (s, 2H), 3.84 (d, J = 7.0 Hz, 2H), 1.36–1.26 (m, 1H), 0.69–0.63 (m, 2H), 0.40–0.35 (m, 2H). The OH-Proton (1H) is not visible due to H/D-exchange.