cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.18319256.v1
title: Supplementary Material for: The Spectrum of Genetic Variants Associated with the Development of Monogenic Obesity in Qatar

description: Introduction: Monogenic obesity (MO) is a rare genetic disease characterized by severe early-onset obesity in affected individuals. Previous genetic studies revealed 8 definitive genes for monogenic non-syndromic obesity; many were discovered in consanguineous populations. Here, we examined MO in the Qatari population, whose population is largely consanguineous (54%) and characterized by extensive obesity (45%). Methods: Whole genome sequences of Qatar Biobank samples from 250 subjects with obesity and 250 subjects with normal weight, obtained in association with the Qatar Genome Programme, were searched for genetic variants in the genes known to be associated with MO (i.e., LEP, LEPR, POMC, PCSK1, MC3R, MC4R, MRAP2 and ADCY3). The impact of the variants identified was investigated utilizing in silico tools for prediction in combination with protein visualization by PyMOL. Results: We identified potential MO variants in more than 5% of the cases in our cohort. We revealed 11 rare variants in 6 of the genes targeted, including two disease-causing variants in MC4R and MRAP2, all of which were heterozygous. Moreover, enrichment of a heterozygous ADCY3 variant (c.1658C&gt;T; p.A553V) appeared to cause severe obesity in an autosomal dominant manner. Conclusion: These findings highlight the importance of implementing routine testing for genetic variants that predispose for MO in Qatar. Clearly, additional studies of this nature on populations not yet examined are required. At the same time, functional investigations, both in vitro and in vivo, are necessary in order to better understand the role of the variants identified in the pathogenesis of obesity.
DOI: 10.5281/zenodo.6023094
title: Data and R-code belonging to Manuscript: "Prior experience of captivity affects behavioural responses to 'novel' environments"

description: Data and R-code belonging to Manuscript:"Prior experience of captivity affects behavioural responses to 'novel' environments" 1) the data can be found in an excel file named: datafile_explorationGT2022.xlsx 2) the R-code used to do the analysis in the MS can be found in an R-markdown file: Rmd_file_MS_GTexploration.Rmd
DOI: 10.6084/m9.figshare.13667597
title: From the local economy to the global market Municipal-level spatial economic modelling of international trade for Brazil (database and code)

description: Dataset and code of article 'From the local economy to the global marketMunicipal-level spatial economic modeling of international trade for Brazil'<br>
DOI: 10.6084/m9.figshare.13667597.v1
title: From the local economy to the global market Municipal-level spatial economic modelling of international trade for Brazil (database and code)

description: Dataset and code of article 'From the local economy to the global marketMunicipal-level spatial economic modeling of international trade for Brazil'<br>
DOI: 10.34740/kaggle/dsv/3169941
title: Omicron daily cases by country (COVID-19 variant)
DOI: 10.17632/2ztbp8cs4b.1
title: Lessons from the Pandemic: Reshaping the Echocardiography Laboratory and Clues for Restarting

description: 10.1016/j.echo.2021.08.001
We report the reshaping process of a high-volume echocardiography laboratory in Lombardy, the hardest hit region in Italy, by analyzing echocardiographic examinations performed throughout the different phases of the Pandemic.
DOI: 10.48370/ofd/em4wvc
title: Clavulina coralloides (L.: Fr.) J.Schrӧt., 1593

description: Fungarium Macromycetes
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 30.8 (t, J = 21.8 Hz), 60.3 (t, J = 5.0 Hz), 116.6 (CH), 124.0 (Cq), 128.4 (CH), 128.5 (CH), 130.2 (CH), 135.3 (Cq), 138.5 (Cq), 150.2 (Cq). Missing signals (8C, CF2 and CF3).
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1616, 1591, 1577, 1523, 1486, 1473, 1459, 1434, 1402, 1370, 1351, 1326, 1295, 1196, 1145, 1135, 1115, 1084, 1068, 1037, 1016, 1009, 984, 962, 952, 912, 902, 877, 857, 844, 824, 806, 782, 764, 738, 725, 704, 688, 654, 639, 620, 606 cm–1.
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.75–3.01 (m, 2H, -OCH2CH2), 5.05 (t, J = 6.9 Hz, 2H, -OCH2), 7.74 (dtd, J = 16.6 Hz, J = 7.4 Hz, J = 1.6 Hz, 2H, -CHCHCN), 8.00 (dd, J = 7.6 Hz, J = 1.7 Hz, 1H, -CHCN), 8.51 (dd, J = 7.8 Hz, J = 1.8 Hz, 1H, -CHCN). Impuritires: 1.60 ppm (water) and 1.25 ppm (grease).
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 635 (23) [M+H]+, 634 (100) [M]+, 177 (13), 133 (45), 89 (89), 87 (37). HRMS–FAB (m/z): [M + H]+ calcd for C18H9O1N5F17, 634.0531; found, 634.0530.
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -80.82 (t, J = 10.0 Hz, CF3), -113.12 – -113.73 (m, CF2), -121.30 – -121.74 (m, CF2), -121.74 – -122.10 (m, 2 x CF2), -122.51 – -122.97 (m, CF2), -123.17 – -123.74 (m, CF2), -125.82 – -126.45 (m, CF2).
DOI: 10.14272/gaiytczaqrwqix-uhfffaoysa-n.1
title: 4-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2

description: This dataset contains experimental data from a sample (InChI=1S/C18H8F17N5O/c19-11(20,5-6-41-10-9-37-38-39-40(9)8-4-2-1-3-7(8)36-10)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h1-4H,5-6H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.5281/zenodo.5653061
title: Optical data of PSR J1555-2908

description: The optical data used in the analysis of PSR J1555-2908 presented in Kennedy et al. 2021. The photometry was taken with the ULTRACAM instrument on ESO's New Technology Telescope. The spectroscopy was taken using X-SHOOTER mounted on one of ESO's VLT units.
DOI: 10.5281/zenodo.5653060
title: Optical data of PSR J1555-2908

description: The optical data used in the analysis of PSR J1555-2908 presented in Kennedy et al. 2021. The photometry was taken with the ULTRACAM instrument on ESO's New Technology Telescope. The spectroscopy was taken using X-SHOOTER mounted on one of ESO's VLT units.
DOI: 10.5281/zenodo.6040096
title: Avizo reconstruction of Bone-cracking Borophagus coprolite lacm:vp:158712

description: Borophagine canids have long been hypothesized to be North American ecological ‘avatars’ of living hyenas in Africa and Asia, but direct fossil evidence of hyena-like bone consumption is hitherto unknown. We report rare coprolites (fossilized feces) of Borophagus parvus from the late Miocene of California and, for the first time, describe unambiguous evidence that these predatory canids ingested large amounts of bone. Surface morphology, micro-CT analyses, and contextual information reveal (1) droppings in concentrations signifying scent-marking behavior, similar to latrines used by living social carnivorans; (2) routine consumption of skeletons; (3) undissolved bones inside coprolites indicating gastrointestinal similarity to modern striped and brown hyenas; (4) B. parvus body weight of ~24 kg, reaching sizes of obligatory large-prey hunters; and (5) prey size ranging ~35–100 kg. This combination of traits suggests that bone-crushing Borophagus potentially hunted in collaborative social groups and occupied a niche no longer present in North American ecosystems.
description: {"references": ["Wang et al. eLife 2018;7:e34773", "https://doi.org/10.7554/eLife.34773"]}
DOI: 10.5281/zenodo.6040095
title: Avizo reconstruction of Bone-cracking Borophagus coprolite lacm:vp:158712

description: Borophagine canids have long been hypothesized to be North American ecological ‘avatars’ of living hyenas in Africa and Asia, but direct fossil evidence of hyena-like bone consumption is hitherto unknown. We report rare coprolites (fossilized feces) of Borophagus parvus from the late Miocene of California and, for the first time, describe unambiguous evidence that these predatory canids ingested large amounts of bone. Surface morphology, micro-CT analyses, and contextual information reveal (1) droppings in concentrations signifying scent-marking behavior, similar to latrines used by living social carnivorans; (2) routine consumption of skeletons; (3) undissolved bones inside coprolites indicating gastrointestinal similarity to modern striped and brown hyenas; (4) B. parvus body weight of ~24 kg, reaching sizes of obligatory large-prey hunters; and (5) prey size ranging ~35–100 kg. This combination of traits suggests that bone-crushing Borophagus potentially hunted in collaborative social groups and occupied a niche no longer present in North American ecosystems.
description: {"references": ["Wang et al. eLife 2018;7:e34773", "https://doi.org/10.7554/eLife.34773"]}
DOI: 10.48370/ofd/fckq9l
title: Clavulina coralloides (L.: Fr.) J.Schrӧt., 1666

description: Fungarium Macromycetes
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n/chmo0000630.2
title: infrared absorption spectroscopy (IR) (3-phenylquinoxalin-2-amine)
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3356 (w), 3306 (w), 3128 (w), 3085 (w), 3061 (w), 2953 (w), 2921 (w), 2851 (w), 2781 (w), 1645 (w), 1608 (w), 1557 (m), 1492 (w), 1470 (w), 1463 (w), 1445 (w), 1425 (s), 1370 (w), 1353 (m), 1329 (w), 1265 (m), 1238 (w), 1224 (w), 1174 (w), 1139 (w), 1125 (w), 1074 (w), 1044 (w), 1010 (m), 912 (m), 856 (w), 834 (w), 803 (w), 751 (vs), 718 (s), 687 (vs), 620 (m), 612 (s), 591 (s), 558 (m), 514 (s), 496 (s), 465 (vs), 438 (vs) cm–1.
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n/chmo0000593.3
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-phenylquinoxalin-2-amine)
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 7.98 (d, J = 8.1 Hz, 1H, CHAr), 7.81–7.76 (m, 2H, CHAr), 7.71 (d, J = 7.9 Hz, 1H, CHAr), 7.63–7.44 (m, 5H, CHAr), 5.15 (s, 2H, NH2).
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.28–8.26 (m, 1H, CHAr), 8.20–8.18 (m, 1H, CHAr), 7.93–7.86 (m, 2H, CHAr), 7.66 (s, 1H, CH), 7.46–7.38 (m, 5H, CHAr), 2.78 (t, J = 7.6 Hz, 2H, CH2), 1.72–1.66 (m, 2H, CH2), 1.40–1.34 (m, 2H, CH2), 0.96–0.91 (m, 3H, CH3).
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 131.4 (1C, CHAr), 131.2 (1C, CHAr), 129.8 (1C, CHAr), 129.4 (1C, CHAr), 129.1 (1C, CHAr), 128.7 (2C, CHAr), 128.5 (2C, CHAr), 121.6 (1C, CHAr). 31.3 (1C, CH2), 25.2 (1C, CH2), 22.1 (1C, CH2), 13.8 (1C, CH3).
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3146 (w), 3057 (vw), 2956 (m), 2924 (m), 2851 (m), 1725 (vw), 1599 (w), 1548 (w), 1486 (m), 1468 (m), 1449 (s), 1443 (s), 1377 (w), 1346 (m), 1286 (w), 1214 (m), 1179 (m), 1140 (w), 1130 (w), 1077 (w), 1060 (w), 1033 (vs), 1011 (s), 966 (vs), 929 (w), 919 (w), 885 (w), 819 (w), 803 (w), 793 (w), 764 (vs), 734 (m), 696 (vs), 670 (m), 620 (w), 609 (m), 589 (m), 562 (m), 537 (s), 492 (w), 449 (w), 387 (m) cm–1.
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n/chmo0000470.3
title: mass spectrometry (MS) (3-phenylquinoxalin-2-amine)
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 50 °C), m/z (%): 222 [M+1]+ (13), 221 [M]+ (78), 220 (100), 169 (15), 97 (15), 83 (15), 69 (32), 58 (17), 57 (18), 55 (15).HRMS (EI, C14H11N3): calcd 221.0947, found 221.0947.
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 131.4 (1C, CHAr), 131.2 (1C, CHAr), 129.8 (1C, CHAr), 129.4 (1C, CHAr), 129.1 (1C, CHAr), 128.7 (2C, CHAr), 128.5 (2C, CHAr), 121.6 (1C, CHAr).
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY) Data taken from another reaction with the same product compound.
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) Data taken from another reaction with the same product compound.
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n/chmo0000595.2
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-phenylquinoxalin-2-amine)
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 130.0 (1C, CHAr), 129.8 (1C, CHAr), 129.4 (1C, CHAr), 129.1 (2C, CHAr), 128.4 (2C, CHAr), 125.8 (1C, CHAr), 125.3 (1C, CHAr). Missing 5C (5C, Cq) due to low intensity. CHar peaks are consistent with literature: https://doi.org/10.1021/jo900050k
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 130 °C), m/z (%): 329 [M]+ (1), 301 (17), 300 (31), 273 (26), 272 (23), 258 (29), 220 (19), 219 (20), 206 (24), 205 (100).HRMS (EI, C20H19N5): calcd 329.1635, found 329.1635.
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n.4
title: 3-phenylquinoxalin-2-amine
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: This dataset contains experimental data from a sample (3-phenylquinoxalin-2-amine, InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)). The datasets from the following experiments are available: distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) (3-phenylquinoxalin-2-amine)
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 130.0 (1C, CHAr), 129.8 (1C, CHAr), 129.4 (1C, CHAr), 129.3 (1C, CHAr), 128.4 (2C, CHAr), 125.8 (1C, CHAr), 125.3 (1C, CHAr).
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0001075
title: elemental analysis (EA) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for elemental analysis (EA) Data taken from another reaction with the same product compound.EA (C20H19N5): Calcd C 72.93; H 5.81; N 21.26. Found C 72.86; H 5.99; N 19.65.
DOI: 10.14272/abtzhdqwmuxifw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) (3-phenylquinoxalin-2-amine)
title: InChI=1S/C14H11N3/c15-14-13(10-6-2-1-3-7-10)16-11-8-4-5-9-12(11)17-14/h1-9H,(H2,15,17)

description: dataset for distortionless enhancement with polarization transfer (DEPT) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 130.0 (1C, CHAr), 129.8 (1C, CHAr), 129.4 (1C, CHAr), 129.3 (1C, CHAr), 128.4 (2C, CHAr), 125.8 (1C, CHAr), 125.3 (1C, CHAr).
DOI: 10.14272/xjgybmkeuqirga-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H19N5/c1-2-3-11-16-14-25(24-23-16)20-19(15-9-5-4-6-10-15)21-17-12-7-8-13-18(17)22-20/h4-10,12-14H,2-3,11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d [77.0 ppm], ppm) δ = 149.6 (1C, Cq), 148.6 (1C, Cq), 142.5 (1C, Cq), 142.4 (1C, Cq), 139.8 (1C, Cq), 136.2 (1C, Cq), 131.5 (1C, CHAr), 131.2 (1C, CHAr), 129.8 (1C, CHAr), 129.4 (1C, CHAr), 129.1 (1C, CHAr), 128.7 (2C, CHAr), 128.5 (2C, CHAr), 121.6 (1C, CHAr), 31.3 (1C, CH2), 25.2 (1C, CH2), 22.1 (1C, CH2), 13.8 (1C, CH3).
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n.2
title: 2-(4-butyl-1H-1,2,3-triazol-1-yl)quinoxaline
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/ahswenvyxhlehf-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C14H15N5/c1-2-3-6-11-10-19(18-17-11)14-9-15-12-7-4-5-8-13(12)16-14/h4-5,7-10H,2-3,6H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 9.83 (s, 1H, CH), 8.48 (s, 1H, CH), 8.21–8.19 (m, 1H, CHAr), 8.07–8.05 (m, 1H, CHAr), 7.87–7.79 (m, 2H, CHAr), 2.88 (t, 3J = 7.7 Hz, 2H, CH2), 1.79 (quint, 3J = 7.6 Hz, 2H, CH2), 1.52–1.43 (m, 2H, CH2), 0.99 (t, 3J = 7.4 Hz, 3H, CH3). Spectrum contains grease at 1.18 ppm. Further analysis can be found at https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-AHSWENVYXH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n.3
title: [1,2,3,4]tetrazolo[1,5-a]quinoxaline
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: This dataset contains experimental data from a sample (tetrazolo[1,5-a]quinoxaline, InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/lgmvebqkpyimmi-uhfffaoysa-n/chmo0000593.2
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (tetrazolo[1,5-a]quinoxaline)
title: InChI=1S/C8H5N5/c1-2-4-7-6(3-1)9-5-8-10-11-12-13(7)8/h1-5H

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 9.58 (s, 1H, CH), 8.67 (dd, 3J = 8.2 Hz, 4J = 1.5 Hz, 1H, CHar), 8.34 (dd, J = 8.2 Hz, 4J = 1.5 Hz, 1H, CHar), 7.98–7.88 (m, 2H, CHar). Spectrum contains grease at 1.25 ppm. Further analysis can be found at https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-LGMVEBQKPY-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.1.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 7.94–7.92 (m, 2H, CHar), 7.60–7.58 (m, 2H, CHar), 4.42 (s, 1H, CCH).Missing 1H (1H, OH) due to overlapping with water peak (broad signal at 3.41 ppm). Spectrum contains aliphatic impurities at 1.22 ppm and 0.24 ppm.Data taken from another reaction with the same product compound.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) Data taken from another reaction with the same product compound.
DOI: 10.14272/sjxhlzcpdzpbpw-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) (4-ethynylbenzoic acid)
title: InChI=1S/C9H6O2/c1-2-7-3-5-8(6-4-7)9(10)11/h1,3-6H,(H,10,11)

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) Data taken from another reaction with the same product compound.