cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.23696715
title: Blood alcohol concentration as a measure of risk among pedestrian fatalities in the U.S., 2016–2020

description: In the United States, deaths among pedestrians have increased dramatically since 2009 relative to other vulnerable road users, with substance use described as an important risk factor. This study aimed to explore blood alcohol concentrations (BAC g/dL) among pedestrian fatalities in the United States between 2016 and 2020. Exploring the presence of alcohol among pedestrian cases will support targeted interventions designed to reduce risk. This study utilized pedestrian fatality and alcohol screening data provided by the Fatality Analysis Reporting System (FARS). Logistic models were examined to identify statistical associations (ORs, 95% CI) by age, race, and sex relative to positive BAC exposure (BAC &gt; 0.0 g/dL), mild exposure (BAC &gt; 0.0 &lt; .079 g/dL), moderate to severe alcohol exposure (BAC 0.08–.299 g/dL), and severe exposure (BAC ≥ 0.30 g/dL). Between 2016 and 2020, 33,375 pedestrian fatalities were reported to FARS with 75.1% of cases retained for analysis (<i>n</i> = 25,077). Fatalities were more likely to be White (69.3%), male (69.9%), and between 25-64 years of age (67.3%). 74.0% of fatalities were tested for alcohol, with 40.9% screening positive. Females, cases ≥ 75 years of age, and those identified as Asians reported the lowest odds of being positive for alcohol exposure. Results suggest an ongoing threat to pedestrians due to alcohol consumption and that exposure odds vary by demographic characteristics. Unfortunately, analytical approaches to understanding the roles played by drugs and alcohol among vulnerable road users tend to be marginalized in the literature. Analytical, evidence-based investigations are needed to curtail the risk of pedestrian fatalities in the U.S.
DOI: 10.14272/xdohqphwjlgtgd-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile)
title: InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3325, 3072, 2237, 1734, 1615, 1585, 1568, 1511, 1381, 1349, 1292, 1272, 1225, 1210, 1184, 1173, 1150, 1133, 1038, 1027, 1000, 975, 915, 875, 762, 703, 666, 645, 633, 603, 540, 528, 504, 483, 477, 446, 429, 412 cm–1.
DOI: 10.14272/xdohqphwjlgtgd-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile)
title: InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 200 °C), m/z (%): 336 (100) [M]+; HRMS–EI (m/z): [M]+ calcd for C22H12O2N2, 336.0893; found, 336.0893..
DOI: 10.14272/xdohqphwjlgtgd-uhfffaoysa-n.1
title: 4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile
title: InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H

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/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H, and canonical SMILES descriptor[cheminf_000007]: N#Cc1cc(O)c(c2c1cccc2)c1c(O)cc(c2c1cccc2)C#N, and by the IUPAC name[cheminf_000107]: 4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile. 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-29459 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:0000470 | mass spectrometry (MS) 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: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/xdohqphwjlgtgd-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile)
title: InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 10.20 (s, 2H, OH), 8.09 (dt, J = 8.4, 1.0 Hz, 2H, HAr), 7.87 (s, 2H, HAr), 7.55 (ddd, J = 8.2, 6.8, 1.2 Hz, 2H, HAr), 7.41 (ddd, J = 8.3, 6.9, 1.3 Hz, 2H, HAr), 7.05 (dt, J = 8.5, 1.0 Hz, 2H, HAr).
DOI: 10.14272/xdohqphwjlgtgd-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile)
title: InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 152.3 (Cq, 2C, COH), 133.5 (Cq, 2C, CAr), 128.1 (+, 2C, CH, CAr), 126.7 (Cq, 2C, CAr), 125.6 (+, 2C, CH, CAr), 125.1 (+, 2C, CH, CAr), 124.6 (+, 2C, CH, CAr), 124.5 (+, 2C, CH, CAr), 121.0 (Cq, 2C, CAr), 117.5 (Cq, 2C, CAr), 109.9 (Cq, 2C, CN).
DOI: 10.14272/xdohqphwjlgtgd-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4-(4-cyano-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carbonitrile)
title: InChI=1S/C22H12N2O2/c23-11-13-9-19(25)21(17-7-3-1-5-15(13)17)22-18-8-4-2-6-16(18)14(12-24)10-20(22)26/h1-10,25-26H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pqnqmymguxgwtg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-bromonaphthalen-2-ol)
title: InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3282, 3061, 1629, 1564, 1506, 1435, 1276, 1251, 1228, 1170, 1145, 1123, 915, 840, 823, 759, 737, 629, 510, 424 cm–1.
DOI: 10.14272/pqnqmymguxgwtg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-bromonaphthalen-2-ol)
title: InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 152.9 (Cq, CAr), 135.1 (Cq, CAr), 127.6 (Cq, CAr), 127.4 (+, CH, CAr), 127.0 (+, CH, CAr), 126.9 (+, CH, CAr), 125.0 (+, CH, CAr), 123.7 (Cq, CAr), 121.9 (+, CH, CAr), 109.8 (+, CH, CAr).
DOI: 10.14272/pqnqmymguxgwtg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4-bromonaphthalen-2-ol)
title: InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pqnqmymguxgwtg-uhfffaoysa-n.1
title: 4-bromonaphthalen-2-ol
title: InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H

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/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H, and canonical SMILES descriptor[cheminf_000007]: Oc1cc2ccccc2c(c1)Br, and by the IUPAC name[cheminf_000107]: 4-bromonaphthalen-2-ol. 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-29445 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 121.0 (°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:0000470 | mass spectrometry (MS) 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: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/pqnqmymguxgwtg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-bromonaphthalen-2-ol)
title: InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.16–8.13 (m, 1H, HAr), 7.69–7.66 (m, 1H, HAr), 7.50–7.42 (m, 3H, HAr), 7.15 (d, J = 2.5 Hz, 1H, HAr), 5.10 (s, 1H, OH).
DOI: 10.14272/pqnqmymguxgwtg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-bromonaphthalen-2-ol)
title: InChI=1S/C10H7BrO/c11-10-6-8(12)5-7-3-1-2-4-9(7)10/h1-6,12H

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 222/224 (84) [M]+, 144 (47) [M – Br]+, 115 (100) [C9H6]+; HRMS–EI (m/z): [M]+ calcd for C10H7O79Br, 221.9675; found, 221.9676.
DOI: 10.14272/gpvsvdnpavxaqt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (1-bromo-3-methoxynaphthalene)
title: InChI=1S/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 20 °C), m/z (%): 236/238 (100) [M]+, 193/195 (53) [C9H6Br]+, 127 (15) [C10H11]+, 114 (35) [C9H6]+; HRMS–EI (m/z): [M]+ calcd for C11H9O79Br, 235.9831; found, 235.9833.
DOI: 10.14272/gpvsvdnpavxaqt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (1-bromo-3-methoxynaphthalene)
title: InChI=1S/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.14 (d, J = 7.8 Hz, 1H, HAr), 7.72 (d, J = 7.8 Hz, 1H, HAr), 7.50 (d, J = 2.5 Hz, 1H, HAr), 7.49–7.41 (m, 2H, HAr), 7.12 (d, J = 2.4 Hz, 1H, HAr), 3.91 (s, 3H, OCH3). Impurities: toluene (7.25 ppm, 7.17 ppm, 2.36 ppm) and water (1.56 ppm).
DOI: 10.14272/gpvsvdnpavxaqt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (1-bromo-3-methoxynaphthalene)
title: InChI=1S/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061, 2993, 2962, 2939, 2864, 2833, 1623, 1598, 1565, 1500, 1460, 1449, 1422, 1383, 1357, 1344, 1259, 1225, 1194, 1167, 1149, 1125, 1040, 1021, 984, 972, 953, 945, 904, 880, 860, 832, 822, 759, 738, 725, 635, 565, 560, 514, 475, 449, 418 cm–1.
DOI: 10.14272/gpvsvdnpavxaqt-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (1-bromo-3-methoxynaphthalene)
title: InChI=1S/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gpvsvdnpavxaqt-uhfffaoysa-n.1
title: 1-bromo-3-methoxynaphthalene
title: InChI=1S/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,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/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc(Br)c2c(c1)cccc2, and by the IUPAC name[cheminf_000107]: 1-bromo-3-methoxynaphthalene. 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-29438 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 64.0 (°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: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) 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/gpvsvdnpavxaqt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (1-bromo-3-methoxynaphthalene)
title: InChI=1S/C11H9BrO/c1-13-9-6-8-4-2-3-5-10(8)11(12)7-9/h2-7H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 157.3 (Cq, CAr), 135.3 (Cq, CAr), 127.8 (+, CH, CAr), 127.3 (+, CH, CAr), 127.3 (+, CH, CAr), 127.1 (Cq, CAr), 125.1 (+, CH, CAr), 123.6 (Cq, CAr), 122.8 (+, CH, CAr), 106.3 (+, CH, CAr), 55.7 (+, CH3, OCH3). Impurities 129.1 (toluene), 128.3 (toluene).
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 13.19 (s, 2H, COOH), 9.67 (s, 2H, OH), 8.85–8.78 (m, 2H, HAr), 7.98 (s, 2H, HAr), 7.37 (ddd, J = 8.4, 6.7, 1.4 Hz, 2H, HAr), 7.25 (ddd, J = 8.3, 6.7, 1.3 Hz, 2H, HAr), 7.04–6.96 (m, 2H, HAr). Impurities: 3.44 (ethanol), 1.06 (ethanol); Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3259, 2973, 1681, 1575, 1513, 1405, 1374, 1340, 1282, 1269, 1239, 1217, 1200, 1181, 1152, 1139, 1096, 1040, 894, 793, 776, 745, 724, 708, 666, 628, 611, 586, 470, 436, 419 cm–1. Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n.3
title: 4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

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/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28), and canonical SMILES descriptor[cheminf_000007]: Oc1cc(C(=O)O)c2c(c1c1c(O)cc(c3c1cccc3)C(=O)O)cccc2, and by the IUPAC name[cheminf_000107]: 4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29466 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:0000470 | mass spectrometry (MS) 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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC) 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/xzpjjivenumrkp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for distortionless enhancement with polarization transfer (DEPT) Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z: 375 [M + H]+, 374 [M ]+; HRMS–FAB (m/z): [M]+ calcd for C22H14O6, 374.0785; found 374.0786. Analysis for racemic product.
DOI: 10.14272/sa-fuhff-uhfffadpsc-pwfspskzbd-uhfffadpsc-nuhff-nuhff-nuhff-zzz/chmo0002136
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC)
title: reaction/SA-FUHFF-UHFFFADPSC-PWFSPSKZBD-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n.2
title: 4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

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/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28), and canonical SMILES descriptor[cheminf_000007]: Oc1cc(C(=O)O)c2c(c1c1c(O)cc(c3c1cccc3)C(=O)O)cccc2, and by the IUPAC name[cheminf_000107]: 4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29591 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:0000596 | distortionless enhancement with polarization transfer (DEPT) CHMO:0000563 | fast-atom bombardment mass spectrometry (FABMS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0002136 | chiral stationary phase high-performance liquid chromatography (CSP HPLC) 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/xzpjjivenumrkp-uhfffaoysa-n/chmo0002136.1
title: chiral stationary phase high-performance liquid chromatography (CSP HPLC) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for chiral stationary phase high-performance liquid chromatography (CSP HPLC)
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z: 375 [M + H]+, 374 [M ]+; HRMS–FAB (m/z): [M]+ calcd for C22H14O6, 374.0785; found 374.0786.Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (4-(4-carboxy-2-hydroxynaphthalen-1-yl)-3-hydroxynaphthalene-1-carboxylic acid)
title: InChI=1S/C22H14O6/c23-17-9-15(21(25)26)11-5-1-3-7-13(11)19(17)20-14-8-4-2-6-12(14)16(22(27)28)10-18(20)24/h1-10,23-24H,(H,25,26)(H,27,28)

description: dataset for distortionless enhancement with polarization transfer (DEPT) Analysis for racemic product.