cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/oelmbxcvsdvhdj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-bromoquinoxalin-2-amine)
title: InChI=1S/C8H6BrN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 5.49 (s, 2H, NH2), 7.39–7.50 (m, 1H, HAr), 7.56–7.70 (m, 2H, HAr), 7.80–7.90 (m, 1H, HAr). Impurities: Spectra containing bs at 2.25 ppm.
DOI: 10.14272/oelmbxcvsdvhdj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (3-bromoquinoxalin-2-amine)
title: InChI=1S/C8H6BrN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 125.7, 125.8, 126.1, 128.3, 130.3, 130.9, 138.3, 149.73.
DOI: 10.14272/oelmbxcvsdvhdj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (3-bromoquinoxalin-2-amine)
title: InChI=1S/C8H6BrN3/c9-7-8(10)12-6-4-2-1-3-5(6)11-7/h1-4H,(H2,10,12)

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 60 °C): 225/223 (72/73) [M]+, 144 (100), 117 (26), 102 (10), 90 (33).HRMS–EI (m/z): [M]+ calcd for C8H6N379Br1, 222.9745; found, 222.9746.
DOI: 10.34740/kaggle/dsv/2971526
title: COVID Vaccination in World (updated daily)
DOI: 10.6084/m9.figshare.16772293
title: Phylogenomic data for Herranz et al.

description: <b>Data for phylotranscriptomic analysis of Kinorhyncha by Herranz et al.</b><br>The repository contains:<br>0_OrthoFinder_MultipleSequenceAlignments.tar.gz: orthogroup alignment files as produced from OrthoFinder.<br>1_OrthoFinder_GeneTrees.tar.gz: gene trees obtained for orthogroup alignments as produced by OrthoFinder using FastTree.<br>2_OrthoFinder_ResolvedGeneTrees.tar.gz: rooted and resolved gene trees as produced by OrthoFinder.<br>3a_PhyloTreePruner_SingleCopyAlignments_GeneTrees.tar.gz: Single copy alignments as generated by PhyloTreePruner from the Resolved Gene trees and the Multiple Sequence Alignments. After pruning, alignments were realigned with MAFFT L-ins-i. Gene trees obtained from the realigned single copy gene trees with IQTREE.<br>3b_ASTRAL_SingleCopySpeciesTree.tar.gz: Input and output files of ASTRAL-III species tree analysis.<br>3c_IQTREE_Supermatrices.tar.gz: Input and output files of concatenated species tree analysis based on the 70% and 80% occupancy matrix analyzed with IQTREE.<br>4_ASTRAL-Pro_MultiCopySpeciesTree.tar.gz: Input and output files of ASTRAL-Pro species tree analysis, which analyzed multi copy gene trees from OrthoFinder (1_OrthoFinder_GeneTrees.tar.gz) to build a species tree. <br>5a_ASTRAL-Pro_noLowQuality.tar.gz: input and output files for ASTRAL-Pro species tree analysis after removing lower quality transcriptomes (E. dujardinii, E. kohni, Pycnophyes sp.).<br>5b_ASTRAL-Pro_noOutgroups.tar.gz: input and output files for ASTRAL-Pro species tree analysis after removing the transcriptomes of the long branched Nematoida and Loricifera.<br><br><br><br>
DOI: 10.5281/zenodo.5805053
title: 3D magnetotelluric modeling using high-order tetrahedral Nédélec elementson massively parallel computing platforms

description: Accompanying data to journal article Castillo-Reyes, O., Modesto, D., Queralt, P., Marcuello, A., Ledo, J., Amor-Martin, A., de la Puente, J., García-Castillo, L.E. (2021) 3D magnetotelluric modeling using high-order tetrahedral Nédélec elements on massively parallel computing platforms. Submitted to Computers & Geosciences
description: {"references": ["Castillo-Reyes, O., de la Puente, J., & Cela, J. M. (2018). PETGEM: A parallel code for 3D CSEM forward modeling using edge finite elements. Computers & Geosciences, 119, 123-136.", "Castillo-Reyes, O., de la Puente, J., Garc\u00eda-Castillo, L. E., & Cela, J. M. (2019). Parallel 3-D marine controlled-source electromagnetic modelling using high-order tetrahedral N\u00e9d\u00e9lec elements. Geophysical Journal International, 219(1), 39-65."]}
DOI: 10.14272/xtpsoyvobmzqan-uhfffaoysa-n.1
title: 3-((2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecyl)oxy)quinoxaline-2-carbaldehyde
title: InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2

description: This dataset contains experimental data from a sample (InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) infrared absorption spectroscopy (IR)
DOI: 10.14272/xtpsoyvobmzqan-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 905 (31), 659 (23) [M+2H]+, 658 (28) [M+H]+, 657 (67) [M]+, 179 (36) 177 (40), 175 (30), 153 (36), 147 (100), 145 (39), 144 (39), 136 (65), 131 (40), 130 (32), 129 (69), 119 (42), 107 (24), 100 (29), 90 (37).HRMS–FAB (m/z): [M + H]+ calcd for C19H8O2N2F19, 657.0282; found, 657.0280.
DOI: 10.14272/xtpsoyvobmzqan-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2959, 2924, 2850, 1717, 1608, 1571, 1560, 1496, 1470, 1458, 1418, 1401, 1387, 1373, 1337, 1303, 1271, 1237, 1208, 1188, 1147, 1137, 1123, 1102, 1061, 1026, 1016, 948, 936, 915, 867, 813, 795, 769, 748, 722, 708, 652, 625, 603 cm–1.
DOI: 10.14272/xtpsoyvobmzqan-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 62.1 (t, J = 27.5 Hz), 127.3, 129.0, 130.7, 133.9, 138.4, 139.6, 141.3, 154.8, 188.5. Missing signals (9C , CF2 and CF3) due to C-F coupling. Impurities: at 56.5, 93.0, 127.2, 128.2, 131.1 ppm.
DOI: 10.14272/xtpsoyvobmzqan-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F-NMR (377 MHz, CDCl3, ppm) δ = -80.75 (t, J = 10.1 Hz, -CF3), -118.90 (t, J = 12.7 Hz, -CF2), -121.03 – -122.17 (m, 4 x -CF2), -122.46 – -122.85 (m, -CF2),-122.87 – -123.20 (m, -CF2), -125.77 – -126.47 (m, -CF2).
DOI: 10.14272/xtpsoyvobmzqan-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H7F19N2O2/c20-11(21,6-42-10-9(5-41)39-7-3-1-2-4-8(7)40-10)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)18(34,35)19(36,37)38/h1-5H,6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 5.18 (t, J = 13.1, 1.4 Hz, 2H, CH2), 7.70–7.80 (m, 1H, HAr), 7.83–7.96 (m, 2H, HAr), 8.20–8.32 (m, 1H, HAr), 10.43 (s, 1H, CHO). Impurities: Solvent peak (water) at 1.57 ppm and impurities of ca 10% visible in aromatic area and at 3.65 ppm and 3.49 ppm.
DOI: 10.5519/qd.gg9dabcg
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (997 records)
DOI: 10.5519/qd.dxn9msoc
title: Query on the Natural History Museum Data Portal (data.nhm.ac.uk) (1 records)
DOI: 10.14272/cdtltibxdhdylg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H31ClN4O6/c1-21(2,3)32-18(29)27(17-16(24)25-14-12-10-11-13-15(14)26-17)28(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h10-13H,1-9H3

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 496 (11) [M+H]+, 497/495 (12/35) [M]+, 341 (13), 339 (38), 283 (28), 247 (25), 241 (33), 240 (23), 239 (100), 238 (31), 195 (10), 194 (18), 154 (24), 136 (16). HRMS–FAB (m/z): [M + H]+ calcd for C23H32O4N435Cl1, 495.2010; found, 495.2013.
DOI: 10.14272/cdtltibxdhdylg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H31ClN4O6/c1-21(2,3)32-18(29)27(17-16(24)25-14-12-10-11-13-15(14)26-17)28(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h10-13H,1-9H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2980, 2932, 2053, 2033, 2014, 1997, 1980, 1768, 1742, 1567, 1543, 1475, 1455, 1394, 1368, 1323, 1285, 1269, 1255, 1242, 1146, 1115, 1101, 1043, 1021, 966, 946, 922, 894, 867, 849, 830, 800, 772, 765, 748, 722, 679, 635, 602, 565, 547, 501, 489, 465, 429, 409, 390, 375 cm–1.
DOI: 10.14272/cdtltibxdhdylg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H31ClN4O6/c1-21(2,3)32-18(29)27(17-16(24)25-14-12-10-11-13-15(14)26-17)28(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h10-13H,1-9H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 28.1 (6C), 28.2 (3C), 84.3 (3C), 128.2, 128.5, 130.5, 130.6, 139.6, 140.8, 143.7, 150.3. Signal missing (3C, Cq, Boc). Impurities: 14.3, 21.2, 53.6, 60.5 ppm.
DOI: 10.14272/cdtltibxdhdylg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H31ClN4O6/c1-21(2,3)32-18(29)27(17-16(24)25-14-12-10-11-13-15(14)26-17)28(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h10-13H,1-9H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 1.53 (s, 18H, CH3), 1.55 (s, 9H, CH3), 7.70–7.80 (m, 2H, HAr), 7.88–7.94 (m, 1H, HAr), 8.00–8.06 (m, 1H, HAr). Impurities : 1.58 ppm (water).
DOI: 10.14272/cdtltibxdhdylg-uhfffaoysa-n.1
title: tri-tert-butyl 2-(3-chloroquinoxalin-2-yl)hydrazine-1,1,2-tricarboxylate
title: InChI=1S/C23H31ClN4O6/c1-21(2,3)32-18(29)27(17-16(24)25-14-12-10-11-13-15(14)26-17)28(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h10-13H,1-9H3

description: This dataset contains experimental data from a sample (InChI=1S/C23H31ClN4O6/c1-21(2,3)32-18(29)27(17-16(24)25-14-12-10-11-13-15(14)26-17)28(19(30)33-22(4,5)6)20(31)34-23(7,8)9/h10-13H,1-9H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR)
DOI: 10.34740/kaggle/dsv/2971727
title: Omicron daily cases by country (COVID-19 variant)
DOI: 10.14272/raiylfdxxxlnju-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 3.57 (s, 6H, CH3), 5.45 (s, 1H, CH), 7.70–7.79 (m, 1H, HAr), 7.77–7.84 (m, 1H, HAr), 8.01–8.07 (m, 1H, HAr), 8.09–8.16 (m, 1H, HAr), 10.45 (bs, 1H, NH). Impurities : 1.25, 0.83 and 0.06 ppm (grease), 1.55 ppm (water), 2.04 ppm.
DOI: 10.14272/raiylfdxxxlnju-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 56.0 (2C), 107.7, 128.7, 128.9, 129.6, 131.3, 138.7, 140.4, 142.6, 143.0, missing signals (8C , CO, CF2 and CF3).
DOI: 10.14272/raiylfdxxxlnju-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3315, 3006, 2942, 2927, 2846, 1747, 1595, 1572, 1530, 1485, 1469, 1443, 1401, 1367, 1346, 1324, 1298, 1237, 1198, 1179, 1146, 1133, 1101, 1094, 1068, 1011, 994, 962, 914, 897, 868, 837, 817, 765, 747, 722, 680, 662, 633, 605, 589, 557, 528, 507, 492, 452, 416, 384 cm–1.
DOI: 10.14272/raiylfdxxxlnju-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 617 (20) [M+ H]+, 616 (100) [M]+, 584 (10).HRMS–FAB (m/z): [M + H]+ calcd for C19H13O3N3F15, 616.0717; found, 616.0717.
DOI: 10.14272/raiylfdxxxlnju-uhfffaoysa-n.1
title: N-(3-(dimethoxymethyl)quinoxalin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
title: InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)

description: This dataset contains experimental data from a sample (InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) infrared absorption spectroscopy (IR) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/raiylfdxxxlnju-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H12F15N3O3/c1-39-11(40-2)9-10(36-8-6-4-3-5-7(8)35-9)37-12(38)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h3-6,11H,1-2H3,(H,36,37,38)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19FNMR (377 MHz, CDCl3, ppm) δ = -80.72 (t, J = 9.9 Hz, CF3), -119.67 (t, J = 12.9 Hz, CF2), -121.14 – -121.57 (m, CF2), -121.62 – -122.05 (m, CF2), -122.15 – -122.51 (m, CF2), -122.55 – -122.84 (m, CF2), -125.85 – -126.31 (m, CF2).
DOI: 10.14272/mujbjgjpxjyylg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3289, 3040, 1734, 1606, 1571, 1557, 1526, 1483, 1466, 1388, 1368, 1354, 1324, 1296, 1232, 1200, 1171, 1153, 1140, 1105, 1054, 1016, 993, 973, 948, 894, 853, 813, 769, 747, 722, 676, 654, 615, 592, 561, 541, 531, 518, 490, 458, 446, 411, 397, 375 cm–1.
DOI: 10.14272/mujbjgjpxjyylg-uhfffaoysa-n.1
title: N-(3-chloroquinoxalin-2-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
title: InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)

description: This dataset contains experimental data from a sample (InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/mujbjgjpxjyylg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 578/576 (34/100) [M]+.HRMS–EI (m/z): [M]+ calcd for C16H6O1N335Cl1F15, 575.9960; found, 575.9962.
DOI: 10.14272/mujbjgjpxjyylg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 128.4, 128.9, 131.1, 131.6, 138.8, 139.8, 140.2, 140.5, 154.7 (t, J = 26.9 Hz). Missing signals (7C , CF2 and CF3).
DOI: 10.14272/mujbjgjpxjyylg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 7.73–7.88 (m, 2H, HAr), 7.97–8.06 (m, 1H, HAr), 8.07–8.17 (m, 1H, HAr), 8.92 (bs, 1H, NH). Impurities: 10.86 and 1.23 ppm (grease), 1.64 ppm.
DOI: 10.14272/mujbjgjpxjyylg-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C16H5ClF15N3O/c17-7-8(34-6-4-2-1-3-5(6)33-7)35-9(36)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)32/h1-4H,(H,34,35,36)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F-NMR (377 MHz, CDCl3, ppm) δ = -80.74 (t, J = 9.9 Hz, CF3), -119.23 (t, J = 13.0 Hz, CF2), -121.02 – -121.41 (m, CF2) -121.70 – -122.10 (m, CF2),-122.15 – -122.49 (m, CF2), -122.41 – -122.95 (m, CF2), -125.83 – -126.54 (m, CF2).
DOI: 10.5281/zenodo.5771989
title: presence-absence data spittlebugs

description: presence-absence data in southwestern Spain
DOI: 10.5281/zenodo.5771988
title: presence-absence data spittlebugs

description: presence-absence data in southwestern Spain
DOI: 10.14272/xqqiopifklyxmt-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H11F17N2O/c1-8-11(38-10-5-3-2-4-9(10)37-8)39-7-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5H,6-7H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.64 (s, 3H, CH3), 2.66–2.83 (m, 2H, CH2CF2), 4.83 (t, J = 6.5 Hz, 2H, CH2CH2CF2), 7.53–7.59 (m, 1H, HAr), 7.59–7.65 (m, 1H, HAr), 7.77–7.84 (m, 1H, HAr), 7.92–7.99 (m, 1H, HAr). Impurities: 1.26 ppm (grease), 1.63 ppm (water).
DOI: 10.14272/xqqiopifklyxmt-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H11F17N2O/c1-8-11(38-10-5-3-2-4-9(10)37-8)39-7-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5H,6-7H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 608 (25) [M+H]+, 607 (100) [M], 606 (11), 89 (24), 87 (10). HRMS–EI (m/z): [M]+ calcd for C19H12O1N2F17, 607.0678; found, 607.0679.
DOI: 10.14272/xqqiopifklyxmt-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H11F17N2O/c1-8-11(38-10-5-3-2-4-9(10)37-8)39-7-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5H,6-7H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F-NMR (377 MHz, CDCl3, ppm) δ = -80.74 (t, J = 10.1 Hz, CF3), -112.95 – -113.46 (m, CF2), -121.38 – -121.73 (m, CF2), -121.73 – -122.21 (m, 2 x CF2), -122.48 – -122.94 (m, CF2), -123.16 – -123.63 (m, CF2), -125.86 – -126.34 (m, CF2).
DOI: 10.14272/xqqiopifklyxmt-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H11F17N2O/c1-8-11(38-10-5-3-2-4-9(10)37-8)39-7-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5H,6-7H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 20.3, 30.9 (t, J = 21.7 Hz), 58.5 (t, J = 4.6 Hz), 127.0 (2C), 128.2, 129.2, 138.9, 139.7, 148.0, 155.5. Missing signals (8C , CF2 and CF3) due to to C-F coupling.
DOI: 10.14272/xqqiopifklyxmt-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H11F17N2O/c1-8-11(38-10-5-3-2-4-9(10)37-8)39-7-6-12(20,21)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h2-5H,6-7H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3055, 2973, 2921, 1638, 1584, 1538, 1503, 1468, 1425, 1394, 1375, 1363, 1327, 1289, 1227, 1201, 1186, 1145, 1116, 1068, 1033, 1016, 989, 958, 928, 875, 815, 799, 759, 742, 717, 704, 686, 674, 657, 611 cm–1.
DOI: 10.25345/c5rg4p
title: MassIVE MSV000088616 - Euglenatides from Euglena species
title: MS2 data for Euglenatides from three Euglena species. Euglena gracilis, Euglena sanguinea, and Euglena mutabilis.
DOI: 10.14272/qyxaqlffmyztel-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H9F17N2O2/c20-12(21,5-6-40-11-10(7-39)37-8-3-1-2-4-9(8)38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-4,7H,5-6H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.69–2.94 (m, 2H, CH2CF2), 4.94 (t, J = 6.8 Hz, 2H, CH2CH2CF2), 7.65–7.75 (m, 1H, HAr), 7.80–7.88 (m, 1H, HAr), 7.88–7.93 (m, 1H, HAr), 8.17–8.23 (m, 1H, HAr), 10.40 (s, 1H). Impurities: 0.87 ppm (grease), 1.26 ppm (grease), 1.59 ppm (water), 2.16 ppm, 3.49 ppm, 3.63 ppm.
DOI: 10.14272/qyxaqlffmyztel-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H9F17N2O2/c20-12(21,5-6-40-11-10(7-39)37-8-3-1-2-4-9(8)38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-4,7H,5-6H2

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 742 (11), 726 (10), 623 (10), 622 (43) [M+H]+, 621 (100) [M]+, 175 (12), 145 (10), 136 (18), 129 (10). HRMS–FAB (m/z): [M + H]+ calcd for C19H10O2N2F17, 621.0471; found, 621.0473.
DOI: 10.14272/qyxaqlffmyztel-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H9F17N2O2/c20-12(21,5-6-40-11-10(7-39)37-8-3-1-2-4-9(8)38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-4,7H,5-6H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F-NMR (377 MHz, CDCl3, ppm) δ = -80.74 (t, J = 10.2 Hz, CF3), -113.26 (t, J = 13.1 Hz), CF2), -121.44 – -121.71 (m, CF2), -121.71 – -122.11 (m, 2 x CF2), -122.45 – -122.91 (m, CF2), -123.20 – -123.62 (m, CF2), -125.91 – -126.22 (m, CF2).
DOI: 10.14272/qyxaqlffmyztel-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H9F17N2O2/c20-12(21,5-6-40-11-10(7-39)37-8-3-1-2-4-9(8)38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-4,7H,5-6H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2849, 2359, 1713, 1613, 1557, 1493, 1469, 1419, 1386, 1333, 1290, 1234, 1193, 1146, 1115, 1059, 1033, 1014, 1006, 961, 926, 864, 847, 794, 767, 736, 726, 706, 687, 658, 640, 623, 601, 555, 529, 485, 473, 444, 401 cm–1.
DOI: 10.14272/qyxaqlffmyztel-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H9F17N2O2/c20-12(21,5-6-40-11-10(7-39)37-8-3-1-2-4-9(8)38-11)13(22,23)14(24,25)15(26,27)16(28,29)17(30,31)18(32,33)19(34,35)36/h1-4,7H,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), 59.1 (t, J = 4.8 Hz), 127.3, 128.4, 130.6, 133.6, 138.6, 139.1, 142.0, 156.0, 189.4. Missing signals (8C, CF2 and CF3) due to C-F coupling. Impurities: minor impurities (grease) at 29.9 ppm