cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.23045483
title: Supplementary Material for: The Single-Matrix Digit Cancellation Test (SMDCT), a screener for selective attention deficits: standardization in an Italian population sample and clinical usability in acute stroke patients

description: Introduction. This study aimed at validating and providing Italian norms for the Single-Matrix Digit Cancellation Test (SMDCT), a cancellation task to screen for selective attention deficits, as well as providing clinical usability evidence for it in acute stroke patients. Methods. The SMDCT stimulus is a specular, 4-quadrant, horizontally oriented matrix, across which target distribution is homogeneous. Both Accuracy (-A) and Time (-T) outcomes were computed. N=263 healthy participants (HPs) and N=76 acute stroke patients were recruited. N=108 HPs also underwent the Mini-Mental State Examination, Frontal Assessment Battery (FAB) and Trail-Making Test (TMT), whilst patients were further assessed via the Mental Performance in Acute Stroke (MEPS). Regression-based norms were derived (Equivalent Scores). Construct and factorial validity, as well as case-control discrimination, were tested. Results. The matrix was underpinned by a two-component structure reflecting left and right hits. The SMDCT-T and -A were associated with TMT and FAB scores, respectively. Education predicted the SMDCT-A/-T, whereas age the SMDCT-T only. In patients, the SMDCT converged with the MEPS, also accurately discriminating them from HPs. An index of right-left difference differentiated right- from left-damaged patients. Conclusions. The SMDCT is a valid and normed screener for selective attention deficits, encompassing measures of both accuracy and time, whose adoption is encouraged in acute stroke patients. Relatedly, the horizontal disposition of its matrix does allow for the qualitative report of either leftwards of rightwards biases due to underlying visual or attentional-representational deficits in this population.
DOI: 10.25345/c50g3h795
title: MassIVE MSV000091999 - Lotus Japonicus root exudates dataset
title: The present dataset is composed of Lotus japonicus root exudate samples under different nitrogen states: starved (no nitrogen), inorganic N (KNO3), symbiotic N (inoculation with M. loti) and inorganic/symbiotic (KNO3 + M. loti). The samples were analyzed by ultra-high-performance liquid chromatography (UHPLC) coupled to a quadrupole time-of-flight mass spectrometer (qToF MS, Bruker Compact) with electrospray ionization.
DOI: 10.5281/zenodo.7956150
title: Endometrial microbiome data

description: Bacterial relative abundance and alpha diversity in endometrial samples.
DOI: 10.5281/zenodo.7956149
title: Endometrial microbiome data

description: Bacterial relative abundance and alpha diversity in endometrial samples.
DOI: 10.25592/uhhfdm.12245
title: Dataset to the article "When Subjects Fail to Invest First and Harvest Later: An Experimental Study"

description: This dataset contains all research data from the article "When Subjects Fail to Invest First and Harvest Later: An Experimental Study". This includes the programming of the ballot box (urn) model in Matlab, the programming of the incentivized laboratory experiment in z-Tree and oTree, the raw experimental data, and processed data that can be used to replicate the results of the article.
DOI: 10.25592/uhhfdm.12246
title: Dataset to the article "When Subjects Fail to Invest First and Harvest Later: An Experimental Study"

description: This dataset contains all research data from the article "When Subjects Fail to Invest First and Harvest Later: An Experimental Study". This includes the programming of the ballot box (urn) model in Matlab, the programming of the incentivized laboratory experiment in z-Tree and oTree, the raw experimental data, and processed data that can be used to replicate the results of the article.
DOI: 10.25592/uhhfdm.12247
title: Dataset to the article "When Subjects Fail to Invest First and Harvest Later: An Experimental Study"

description: This dataset contains all research data from the article "When Subjects Fail to Invest First and Harvest Later: An Experimental Study". This includes the programming of the ballot box (urn) model in Matlab, the programming of the incentivized laboratory experiment in z-Tree and oTree, the raw experimental data, and processed data that can be used to replicate the results of the article.
DOI: 10.14272/uwhqatuhqvavjt-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one)
title: InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI, 70 eV, m/z): [M]+ calcd for C15H13NO2 239.0946, found 239.0932.
DOI: 10.14272/uwhqatuhqvavjt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one)
title: InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 7.70 (d, J = 7.5 Hz, 1H), 7.67–7.58 (m, 2H), 7.55 (d, J = 8.5 Hz, 2H), 7.46 (td, J = 7.3, 1.3 Hz, 1H), 7.19 (d, J = 8.2 Hz, 2H), 6.30 (d, J = 10.3 Hz, 1H), 3.35 (d, J = 10.8 Hz, 1H), 2.35 (s, 3H).
DOI: 10.14272/uwhqatuhqvavjt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one)
title: InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3312 (m), 3309 (m), 1667 (vs), 1652 (vs), 1611 (m), 1511 (vs), 1467 (m), 1422 (m), 1382 (vs), 1348 (m), 1299 (m), 1221 (m), 1216 (m), 1201 (m), 1135 (s), 1048 (vs), 891 (m), 812 (vs), 798 (m), 773 (m), 740 (vs), 695 (vs), 683 (m), 638 (s), 620 (m), 615 (m), 567 (m), 529 (vs), 507 (vs) cm–1.
DOI: 10.14272/uwhqatuhqvavjt-uhfffaoysa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) (3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one)
title: InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 242 (32), 241 (93), 240 (97) [M+H]+, 239 (16), 238 (10), 225 (9), 224 (34), 223 (93), 222 (96), 221 (15), 196 (5), 195 (7), 135 (9), 134 (75), 133 (100), 132 (14), 106 (6), 105 (12).
DOI: 10.14272/uwhqatuhqvavjt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one)
title: InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 166.5, 142.9, 135.4, 134.4, 132.8, 131.7, 130.3, 129.8 (2C), 123.9, 123.4, 122.4 (2C), 83.1, 21.1.
DOI: 10.14272/uwhqatuhqvavjt-uhfffaoysa-n.1
title: 3-hydroxy-2-(p-tolyl)isoindolin-1-one
title: InChI=1S/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,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/C15H13NO2/c1-10-6-8-11(9-7-10)16-14(17)12-4-2-3-5-13(12)15(16)18/h2-9,14,17H,1H3, and canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)N1C(O)c2c(C1=O)cccc2, and by the IUPAC name[cheminf_000107]: 3-hydroxy-2-(4-methylphenyl)-3H-isoindol-1-one. The physical chemical entity[CHEBI_24431] has a component solvent[CHEBI_46787] which is described by the canonical SMILES descriptor[cheminf_000007]: Cc1ccc(cc1)N1C(O)c2c(C1=O)cccc2 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-33548 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 163.0 (°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:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/nwcoerfklvqqoi-iekzbvhvsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3328 (w), 1680 (vs), 1650 (vs), 1620 (m), 1602 (w), 1579 (m), 1518 (vs), 1498 (vs), 1487 (vs), 1467 (vs), 1432 (m), 1387 (vs), 1334 (s), 1305 (m), 1288 (s), 1271 (vs), 1242 (vs), 1216 (s), 1188 (w), 1175 (m), 1158 (s), 1141 (m), 1118 (m), 1096 (m), 1063 (s), 1036 (m), 803 (m), 736 (vs), 713 (s), 689 (vs), 672 (m), 632 (m), 553 (m), 535 (m) cm–1.
DOI: 10.14272/nwcoerfklvqqoi-durytukusa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3285 (w), 1668 (s), 1652 (vs), 1618 (w), 1537 (vs), 1492 (vs), 1467 (s), 1431 (w), 1392 (vs), 1377 (s), 1339 (m), 1331 (s), 1301 (m), 1281 (vs), 1235 (m), 1214 (m), 1174 (w), 1158 (m), 1106 (m), 1073 (s), 1039 (w), 809 (m), 742 (vs), 699 (vs), 689 (s), 669 (m), 633 (s), 542 (w) cm–1.
DOI: 10.14272/nwcoerfklvqqoi-iekzbvhvsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 800 (5), 799 (18), 798 (37) [2M+H]+, 797 (16), 402 (8), 401 (53), 400 (100), 399 (99) [M+H]+, 398 (25), 281 (8), 280 (82), 279 (97), 278 (99), 277 (23), 263 (14), 262 (17)
DOI: 10.14272/nwcoerfklvqqoi-durytukusa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 799 (7), 798 (7) [2M+H]+, 402 (5), 401 (31), 400 (98), 399 (100) [M+H]+, 281 (8), 280 (69), 279 (96), 278 (98), 277 (25), 263 (8), 262 (11)
DOI: 10.14272/nwcoerfklvqqoi-durytukusa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS-EI (m/z): [M]+ calcd for C25H22N2O3, 398.1630, found 398.1637.
DOI: 10.14272/nwcoerfklvqqoi-durytukusa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (151 MHz, CDCl3 [77.16 ppm], ppm): δ = 167.8, 165.5, 156.3, 142.7, 134.1, 132.6, 132.0, 131.5, 129.0, 128.9, 128.9 (2C), 128.7, 127.5 (2C), 124.2, 124.0, 121.2, 113.3, 112.5, 63.7, 55.2, 52.8, 40.7, 15.2.
DOI: 10.14272/nwcoerfklvqqoi-iekzbvhvsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS-EI (m/z): [M]+ calcd for C25H22N2O3, 398.1630, found 398.1639.
DOI: 10.14272/nwcoerfklvqqoi-durytukusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.28 (d, J = 9.0 Hz, 1H), 8.17–8.11 (m, 2H), 7.77–7.70 (m, 1H), 7.70–7.64 (m, 1H), 7.62–7.49 (m, 5H), 7.44 (t, J = 7.2 Hz, 1H), 6.79 (d, J = 2.9 Hz, 1H), 6.53 (dd, J = 8.8, 3.7 Hz, 1H), 5.45 (t, J = 10.2 Hz, 1H), 4.49 (d, J = 10.9 Hz, 1H), 3.55 (s, 3H), 1.89–1.78 (m, 1H), 1.48 (d, J = 6.5 Hz, 3H).
DOI: 10.14272/nwcoerfklvqqoi-iekzbvhvsa-n.1
title: N-((5alpha,6beta,6aalpha)-3-methoxy-6-methyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1

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/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)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]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@@H]1N2C(=O)c2c1cccc2)C 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-33491 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 239.0 (°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:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000630 | infrared absorption spectroscopy (IR) 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/nwcoerfklvqqoi-iekzbvhvsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.54 (d, J = 9.1 Hz, 1H), 8.00–7.92 (m, 2H), 7.74 (d, J = 7.6 Hz, 1H), 7.60–7.52 (m, 2H), 7.50–7.40 (m, 4H), 7.10 (d, J = 6.4 Hz, 1H), 6.86 (d, J = 2.9 Hz, 1H), 6.74 (dd, J = 9.2, 3.0 Hz, 1H), 5.12 (dd, J = 6.4, 1.8 Hz, 1H), 5.06 (d, J = 2.9 Hz, 1H), 3.72 (s, 3H), 2.98–2.90 (m, 1H), 0.51 (d, J = 7.0 Hz, 3H).
DOI: 10.14272/nwcoerfklvqqoi-durytukusa-n.1
title: N-((5alpha,6beta,6abeta)-3-methoxy-6-methyl-11-oxo-5,6,6a,11-tetrahydroisoindolo[2,1-a]quinolin-5-yl)benzamide
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1

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/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23-/m1/s1, and canonical SMILES descriptor[cheminf_000007]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@H]1N2C(=O)c2c1cccc2)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]: COc1ccc2c(c1)[C@H](NC(=O)c1ccccc1)[C@H]([C@H]1N2C(=O)c2c1cccc2)C 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-33497 The physical chemical entity[CHEBI_24431] can be described by the physical descriptors [CHEMINF_000025]: Melting point descriptor[CHEMINF_000256]: 250.0 (°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:0000498 | high-resolution mass spectrometry (HRMS) CHMO:0000630 | infrared absorption spectroscopy (IR) CHMO:0000473 | atmospheric pressure chemical ionisation mass spectrometry (APCI MS) CHMO:0000595 | 13C nuclear magnetic resonance spectroscopy (13C NMR) 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/nwcoerfklvqqoi-iekzbvhvsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H22N2O3/c1-15-22(26-24(28)16-8-4-3-5-9-16)20-14-17(30-2)12-13-21(20)27-23(15)18-10-6-7-11-19(18)25(27)29/h3-15,22-23H,1-2H3,(H,26,28)/t15-,22-,23+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 166.9, 166.6, 156.3, 142.8, 133.8, 133.3, 132.3, 132.1, 129.9, 128.8 (2C), 128.6, 127.4 (2C), 124.2, 123.9, 121.8, 120.6, 115.7, 115.1, 58.5, 55.5, 53.6, 35.5, 10.5.
DOI: 10.14272/bqmxhirxmsgdcd-avijnyrzsa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 767 (7), 766 (13) [2M+H]+, 386 (6), 385 (47), 384 (100), 383 (98) [M+H]+, 265 (12), 264 (88), 263 (96), 262 (97), 261 (27), 247 (16), 246 (21), 203 (8), 202 (11), 106 (11), 105 (20).
DOI: 10.14272/bqmxhirxmsgdcd-zgnkegeesa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3303 (m), 1697 (m), 1664 (vs), 1648 (vs), 1632 (s), 1615 (w), 1579 (m), 1537 (vs), 1504 (s), 1491 (vs), 1468 (s), 1389 (vs), 1377 (vs), 1344 (vs), 1302 (s), 1281 (s), 1211 (m), 1161 (m), 822 (m), 793 (m), 748 (vs), 712 (s), 693 (vs), 670 (m), 653 (m), 630 (s), 515 (m) cm–1.
DOI: 10.14272/bqmxhirxmsgdcd-avijnyrzsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/m1/s1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm], ppm): δ = 167.1, 166.5, 143.0, 134.3, 134.0, 133.9, 133.3, 132.5, 132.1, 131.7, 130.2, 128.9 (2C), 128.7, 127.3 (2C), 124.1, 122.7, 121.9, 119.4, 58.4, 53.5, 35.5, 21.0, 10.5.
DOI: 10.14272/bqmxhirxmsgdcd-avijnyrzsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/m1/s1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3320 (m), 1680 (vs), 1651 (vs), 1524 (vs), 1499 (vs), 1489 (vs), 1467 (m), 1454 (m), 1382 (vs), 1359 (m), 1335 (s), 1325 (s), 1306 (m), 1296 (m), 1279 (s), 1218 (m), 1158 (m), 1142 (m), 1119 (m), 740 (m), 728 (m), 719 (m), 690 (vs), 673 (s), 655 (m), 645 (m), 556 (m) cm–1.
DOI: 10.14272/bqmxhirxmsgdcd-zgnkegeesa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/m1/s1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (600 MHz, CDCl3 [7.26 ppm], ppm): δ = 8.24–8.19 (m, 3H), 8.00 (d, J = 9.7 Hz, 1H), 7.64–7.50 (m, 6H), 7.43 (t, J = 7.3 Hz, 1H), 7.01 (d, J = 2.1 Hz, 1H), 6.75 (dd, J = 8.4, 2.1 Hz, 1H), 5.43 (t, J = 10.3 Hz, 1H), 4.46 (d, J = 11.0 Hz, 1H), 1.98 (s, 3H), 1.87–1.77 (m, 1H), 1.46 (d, J = 6.6 Hz, 3H).
DOI: 10.14272/bqmxhirxmsgdcd-avijnyrzsa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23+/m1/s1

description: dataset for high-resolution mass spectrometry (HRMS) HRMS (EI, 70 eV, m/z): [M]+ calcd for C25H22N2O2 382.1681, found 382.1678.
DOI: 10.14272/bqmxhirxmsgdcd-zgnkegeesa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C25H22N2O2/c1-15-12-13-21-20(14-15)22(26-24(28)17-8-4-3-5-9-17)16(2)23-18-10-6-7-11-19(18)25(29)27(21)23/h3-14,16,22-23H,1-2H3,(H,26,28)/t16-,22-,23-/m1/s1

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) APCI (m/z): 767 (9), 766 (17) [2M+H]+, 765 (7), 385 (34), 384 (99), 383 (100) [M+H]+, 265 (9), 264 (75), 263 (97), 262 (99), 261 (21), 247 (8), 246 (11).