cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000593.1
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/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 168.5 (Cq, 2C, COOH), 151.8 (Cq, 2C, COH), 134.3 (Cq, 2C, CAr), 128.8 (Cq, 2C, CAr), 126.4 (+, 2C, CH, CAr), 125.8 (Cq, 2C, CAr), 125.7 (+, 2C, CH, CAr), 124.8 (+, 2C, CH, CAr), 123.9 (+, 2C, CH, CAr), 121.8 (+, 2C, CH, CAr), 120.2 (Cq, 2C, CAr).Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 168.5 (Cq, 2C, COOH), 151.8 (Cq, 2C, COH), 134.3 (Cq, 2C, CAr), 128.8 (Cq, 2C, CAr), 126.4 (+, 2C, CH, CAr), 125.8 (Cq, 2C, CAr), 125.7 (+, 2C, CH, CAr), 124.8 (+, 2C, CH, CAr), 123.9 (+, 2C, CH, CAr), 121.8 (+, 2C, CH, CAr), 120.2 (Cq, 2C, CAr).Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0000630.1
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–1Analysis for racemic product.
DOI: 10.14272/xzpjjivenumrkp-uhfffaoysa-n/chmo0002136
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/fwrphjbhzljzom-sdnwhvsqsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 30 °C), m/z (%): 283/285 (100) [M]+, 205 (83) [M – Br]+, 176 (40) [C11H14NO]+, 146 (25) [C10H12N]+; HRMS–EI (m/z): [M]+ calcd for C12H14O2N79Br, 283.0202; found, 283.0202.
DOI: 10.14272/fwrphjbhzljzom-sdnwhvsqsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 159.2 (Cq, CN), 153.0 (Cq, CAr), 144.9 (Cq, CAr), 123.7 (Cq, CAr), 121.1 (Cq, CAr), 118.8 (+, CH, CAr), 113.1 (+, CH, CAr), 62.2 (+, CH3, OCH3), 55.6 (+, CH3, OCH3), 31.5 (–, CH2, CH2), 25.0 (–, CH2, CH2), 21.0 (–, CH2, CH2).
DOI: 10.14272/fwrphjbhzljzom-sdnwhvsqsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.08 (d, J = 2.5 Hz, 1H, HAr), 6.64 (d, J = 2.5 Hz, 1H, HAr), 4.01 (s, 3H, OCH3), 3.79 (s, 3H, OCH3), 2.79–2.64 (m, 2H, CH2), 2.63–2.55 (m, 2H, CH2), 1.80–1.68 (m, 2H, CH2). The spectra shows about 5% impurities, the product was used with this purity for the next step.
DOI: 10.14272/fwrphjbhzljzom-sdnwhvsqsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fwrphjbhzljzom-sdnwhvsqsa-n.1
title: C12H14BrNO2
title: InChI=1S/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+

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/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+, and canonical SMILES descriptor[cheminf_000007]: CO/N=C/1\CCCc2c1c(Br)cc(c2)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-29555 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 61.0 (°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: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) 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/fwrphjbhzljzom-sdnwhvsqsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H14BrNO2/c1-15-9-6-8-4-3-5-11(14-16-2)12(8)10(13)7-9/h6-7H,3-5H2,1-2H3/b14-11+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2941, 2893, 2837, 2823, 1604, 1582, 1548, 1466, 1438, 1414, 1350, 1329, 1315, 1292, 1245, 1211, 1191, 1160, 1146, 1123, 1082, 1045, 1034, 966, 948, 916, 907, 870, 844, 833, 809, 795, 782, 751, 720, 673, 630, 618, 591, 574, 547, 526, 479, 456, 429 cm–1.
DOI: 10.14272/uaomndajrkoyii-uhfffaoysa-n.1
title: 4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol
title: InChI=1S/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H

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/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H, and canonical SMILES descriptor[cheminf_000007]: Oc1cc(Br)c2c(c1c1c(O)cc(c3c1cccc3)Br)cccc2, and by the IUPAC name[cheminf_000107]: 4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-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-29452 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 175.0 (°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/uaomndajrkoyii-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
title: InChI=1S/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z: 442/444/446 [M + H]+, 364/366 [M + H – Br]+; HRMS–FAB (m/z): [M + H]+ calcd for C20H12O279Br2, 441.9199; found, 441.9196.
DOI: 10.14272/uaomndajrkoyii-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
title: InChI=1S/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.30 (dt, J = 8.4, 1.0 Hz, 2H, HAr), 7.75 (s, 2H, HAr), 7.49 (ddd, J = 8.3, 6.8, 1.2 Hz, 2H, HAr), 7.36 (ddd, J = 8.3, 6.8, 1.3 Hz, 2H, HAr), 7.14 (dt, J = 8.4, 0.9 Hz, 2H, HAr), 5.03 (s, 2H, OH).
DOI: 10.14272/uaomndajrkoyii-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
title: InChI=1S/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uaomndajrkoyii-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
title: InChI=1S/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3509, 3452, 3286, 3061, 1594, 1571, 1567, 1504, 1370, 1343, 1295, 1258, 1217, 1188, 1173, 1147, 1129, 1085, 932, 915, 870, 840, 823, 758, 738, 683, 663, 632, 595, 555, 521, 510, 501, 449, 416 cm–1.
DOI: 10.14272/uaomndajrkoyii-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-bromo-1-(4-bromo-2-hydroxynaphthalen-1-yl)naphthalen-2-ol)
title: InChI=1S/C20H12Br2O2/c21-15-9-17(23)19(13-7-3-1-5-11(13)15)20-14-8-4-2-6-12(14)16(22)10-18(20)24/h1-10,23-24H

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 152.5 (Cq, 2C, CAr), 134.0 (Cq, 2C, CAr), 128.6 (+, 2C, CH, CAr), 128.3 (Cq, 2C, CAr), 128.0 (+, 2C, CH, CAr), 126.1 (Cq, 2C, CAr), 125.7 (+, 2C, CH, CAr), 124.6 (+, 2C, CH, CAr), 122.1 (+, 2C, CH, CAr), 110.6 (Cq, 2C, CAr).
DOI: 10.14272/aexvlwuciqkdmv-uhfffaoysa-n.1
title: 8-Bromo-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-ol
title: InChI=1S/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3

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/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc2CCCC(c2c(c1)Br)O, and by the IUPAC name[cheminf_000107]: . The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: The physical chemical entity[CHEBI_24431] has the following Sample ID as registered in the research data repository chemotion (www.chemotion-repository.net, https://doi.org/10.25504/FAIRsharing.iagXcR): CRS-29431 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 99.0 (°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: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) 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/aexvlwuciqkdmv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/aexvlwuciqkdmv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.00 (d, J = 2.5 Hz, 1H, HAr), 6.64–6.60 (m, 1H, HAr), 4.97 (q, J = 3.4 Hz, 1H, OH), 3.77 (s, 3H, OCH3), 2.90–2.75 (m, 1H, CH2), 2.75–2.61 (m, 1H, CH2), 2.29 (dd, J = 3.7, 1.3 Hz, 1H, CHOH), 2.22–2.13 (m, 1H, CH2), 2.06–1.88 (m, 1H, CH2), 1.81–1.66 (m, 2H, CH2).
DOI: 10.14272/aexvlwuciqkdmv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 159.2 (Cq, CAr), 141.1 (Cq, CAr), 129.8 (Cq, CAr), 126.3 (Cq, CAr), 116.8 (+, CH, CAr), 113.9 (+, CH, CAr), 65.9 (+, CH, CHOH), 55.6 (+, CH3, OCH3), 31.2 (–, CH2, CH2), 30.4 (–, CH2, CH2), 17.4 (–, CH2, CH2).
DOI: 10.14272/aexvlwuciqkdmv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3166, 2942, 2912, 2833, 1599, 1564, 1468, 1265, 1261, 1242, 1116, 1077, 1040, 1014, 965, 925, 854, 832, 806, 703, 472 cm–1.
DOI: 10.14272/aexvlwuciqkdmv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C11H13BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6,10,13H,2-4H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 40 °C), m/z (%): 256/258 (12) [M]+, 238/240 (25) [M – H2O]+, 178 (50), 177 (66) [M – Br]+, 160 (100) [C11H12O]+, 159 (58) [C11H11O]+, 158 (18), 150 (35), 149 (34), 147 (22), 145 (29), 144 (31), 115 (63); HRMS–EI (m/z): [M]+ calcd for C11H13O279Br, 256,0093; found, 256,0095.
DOI: 10.5517/ccdc.csd.cc2g2yp6
title: CCDC 2266958: Experimental Crystal Structure Determination

description: Related Article: Khiem Chau Nguyen, Jonathan S. Lindsey|2023|J.Org.Chem.|88|11205|doi:10.1021/acs.joc.3c01216
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2g2z0k
title: CCDC 2266968: Experimental Crystal Structure Determination

description: Related Article: Viacheslav Lysenko, Kostiantyn Nazarenko, Svitlana Shishkina, Aleksandr Kostyuk|2023|Chem.Commun.|59|9396|doi:10.1039/D3CC02849F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2g2z1l
title: CCDC 2266969: Experimental Crystal Structure Determination

description: Related Article: Viacheslav Lysenko, Kostiantyn Nazarenko, Svitlana Shishkina, Aleksandr Kostyuk|2023|Chem.Commun.|59|9396|doi:10.1039/D3CC02849F
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2dhgyb
title: CCDC 2219412: Experimental Crystal Structure Determination

description: Related Article: Pavel A. Demakov, Danil N. Dybtsev, Vladimir P. Fedin|2023|Chem.Commun.|59|9380|doi:10.1039/D3CC02162A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.14272/dtgkgalxlofbay-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one)
title: InChI=1S/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3074, 3009, 2973, 2945, 2873, 2840, 1674, 1585, 1554, 1456, 1431, 1417, 1347, 1340, 1313, 1264, 1244, 1176, 1119, 1079, 1055, 1037, 1017, 952, 914, 894, 884, 873, 840, 790, 745, 679, 664, 613, 558, 517, 499, 436, 404, 381 cm–1.
DOI: 10.14272/dtgkgalxlofbay-uhfffaoysa-n.1
title: 8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one
title: InChI=1S/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3

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/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3, and canonical SMILES descriptor[cheminf_000007]: COc1cc2CCCC(=O)c2c(c1)Br, and by the IUPAC name[cheminf_000107]: 8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one. 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-29424 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 88.0 (°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/dtgkgalxlofbay-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one)
title: InChI=1S/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 40 °C), m/z (%): 254/256 (65) [M]+, 226/228 (100) [M – CO]+; HRMS–EI (m/z): [M]+ calcd for C11H11O279Br, 253.9937; found, 253.9939.
DOI: 10.14272/dtgkgalxlofbay-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one)
title: InChI=1S/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 195.6 (Cq, CO), 162.0 (Cq, CAr), 148.9 (Cq, CAr), 124.5 (Cq, CAr), 123.8 (Cq, CAr), 120.0 (+, CH, CAr), 113.3 (+, CH, CAr), 55.8 (+, CH3, OCH3), 40.1 (–, CH2, CH2), 31.7 (–, CH2, CH2), 22.6 (–, CH2, CH2).
DOI: 10.14272/dtgkgalxlofbay-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one)
title: InChI=1S/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 7.10 (d, J = 2.5, 1H, HAr), 6.69 (d, J = 2.5, 1H, HAr), 3.84 (s, 3H, OCH3), 2.93 (t, J = 6.1, 2H, CH2), 2.64 (dd, J = 7.2, 6.1, 2H, CH2), 2.12–2.01 (m, 2H, CH2).
DOI: 10.14272/dtgkgalxlofbay-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (8-bromo-6-methoxy-3,4-dihydro-2H-naphthalen-1-one)
title: InChI=1S/C11H11BrO2/c1-14-8-5-7-3-2-4-10(13)11(7)9(12)6-8/h5-6H,2-4H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vuwwomafwyffik-seyxrhqnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ((Z)-N,6-dimethoxy-3,4-dihydro-2H-naphthalen-1-imine)
title: InChI=1S/C12H15NO2/c1-14-10-6-7-11-9(8-10)4-3-5-12(11)13-15-2/h6-8H,3-5H2,1-2H3/b13-12-

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2934, 2900, 2870, 2836, 2815, 1613, 1592, 1564, 1497, 1462, 1438, 1350, 1323, 1273, 1248, 1235, 1190, 1157, 1132, 1119, 1075, 1051, 1038, 945, 909, 894, 861, 834, 822, 752, 738, 714, 612, 572, 538, 476, 436 cm–1.