cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 171.3, 139.1, 131.7 (+, CH), 131.6 (+, CH, 2C), 129.9 (+, CH), 129.1 (+, CH), 128.7 (+, CH, 2C), 123.4 (+, CH), 122.5, 119.5 (+, CH), 111.9, 96.5, 84.5, 38.0 (–, CH2), 27.9 (–, CH2), 22.5 (–, CH2), 13.9 (+, CH3).
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n.1
title: N-(2-(phenylethynyl)phenyl)pentanamide
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: This dataset contains experimental data from a sample (InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/migiziassxhpse-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H19NO/c1-2-3-13-19(21)20-18-12-8-7-11-17(18)15-14-16-9-5-4-6-10-16/h4-12H,2-3,13H2,1H3,(H,20,21)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3305 (w), 3196 (vw), 3129 (vw), 3104 (vw), 3080 (w), 3054 (w), 3031 (w), 3020 (w), 2999 (vw), 2958 (w), 2928 (m), 2871 (w), 2864 (w), 2735 (vw), 2677 (vw), 2670 (vw), 2636 (vw), 2626 (vw), 2217 (vw), 1951 (vw), 1934 (vw), 1884 (vw), 1816 (vw), 1793 (vw), 1741 (vw), 1656 (vs), 1606 (w), 1575 (s), 1526 (vs), 1502 (m), 1492 (s), 1465 (w), 1446 (vs), 1419 (m), 1380 (m), 1350 (w), 1329 (w), 1317 (w), 1296 (s), 1258 (w), 1235 (w), 1188 (m), 1163 (w), 1106 (w), 1099 (w), 1068 (w), 1038 (w), 1027 (w), 997 (vw), 989 (vw), 979 (vw), 963 (w), 942 (w), 926 (w), 908 (w), 871 (w), 860 (vw), 834 (vw), 800 (vw), 766 (vs), 748 (vs), 684 (vs), 643 (vs), 578 (m), 555 (m), 548 (m), 533 (m), 520 (s), 492 (m), 479 (s), 438 (w), 421 (w), 407 (w), 402 (w), 391 (w), 381 (w) cm–1.
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 173.4, 143.9, 137.7, 133.1 (+, CH), 131.9 (+, CH, 2C), 129.8 (+, CH), 129.4 (+, CH, 2C), 129.2 (+, CH), 128.9 (+, CH), 128.6 (+, CH, 2C), 128.4 (+, CH, 2C), 128.1 (+, CH), 127.4 (+, CH), 123.3, 122.7, 95.0, 85.6, 52.2 (–, CH2), 34.1 (–, CH2), 27.6 (–, CH2), 22.5 (–, CH2), 13.9 (+, CH3).
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n.1
title: N-benzyl-N-(2-(phenylethynyl)phenyl)pentanamide
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.59 (dd, J = 7.6, 1.7 Hz, 1H), 7.54–7.44 (m, 2H), 7.37–7.34 (m, 3H), 7.30 (td, J = 7.6, 1.3 Hz, 1H), 7.25–7.11 (m, 6H), 6.84 (dd, J = 7.8, 1.3 Hz, 1H), 5.54 (d, J = 14.3 Hz, 1H), 4.38 (d, J = 14.3 Hz, 1H), 2.21–1.99 (m, 2H), 1.69–1.52 (m, 2H), 1.23 (h, J = 7.2 Hz, 2H), 0.79 (t, J = 7.4 Hz, 3H). Impurities: spectrum contains ethyl acetate signals at 4.12 ppm and 1.01 ppm.
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 80 °C), m/z (%): 368 (12) [M+1]+, 367 (48) [M]+, 366 (5), 290 (5), 284 (15), 283 (76), 282 (53), 280 (13), 207 (16), 206 (100), 205 (6), 204 (25), 193 (5), 190 (7), 178 (7), 176 (5), 165 (8), 91 (22), 57 (11). HRMS (C26H25NO): calcd 367.1931, found 367.1932.
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mhrubcnkjudanp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H25NO/c1-2-3-18-26(28)27(21-23-14-8-5-9-15-23)25-17-11-10-16-24(25)20-19-22-12-6-4-7-13-22/h4-17H,2-3,18,21H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061 (w), 3029 (w), 2956 (w), 2928 (w), 2870 (w), 2217 (w), 2179 (w), 2115 (w), 2101 (w), 1979 (w), 1962 (w), 1951 (w), 1943 (w), 1928 (w), 1921 (w), 1900 (w), 1894 (w), 1880 (w), 1857 (w), 1847 (w), 1833 (w), 1809 (w), 1778 (w), 1761 (w), 1751 (w), 1656 (vs), 1592 (m), 1567 (w), 1521 (w), 1494 (vs), 1479 (s), 1448 (s), 1391 (vs), 1353 (m), 1333 (m), 1315 (m), 1271 (s), 1234 (s), 1194 (s), 1157 (m), 1136 (w), 1101 (m), 1078 (s), 1041 (w), 1027 (m), 1017 (m), 969 (w), 950 (w), 933 (w), 916 (w), 875 (w), 843 (w), 819 (w), 755 (vs), 698 (vs), 691 (vs), 654 (w), 626 (m), 564 (w), 551 (m), 538 (w), 517 (m), 501 (w), 479 (w), 462 (w), 445 (w), 428 (w), 421 (w), 401 (w), 388 (w) cm–1.
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.13–8.05 (m, 2H), 7.62 (dd, J = 7.8, 1.5 Hz, 1H), 7.46–7.33 (m, 8H), 7.29 (td, J = 7.8, 1.6 Hz, 1H), 6.90 (d, J = 7.9 Hz, 1H), 5.46 (d, J = 14.3 Hz, 1H), 4.68 (d, J = 14.3 Hz, 1H). Impurities: spectrum shows ethyl acetate signals at 4.12 ppm (q), 2.04 ppm (s) and 1.26 ppm, water signal at 1.56 ppm and grease signals at 0.88 ppm and 0.08 ppm.
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO), λmax = 306 nm.
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 110 °C), m/z (%): 725 (26) [M+1]+, 724 (100) [M]+, 723 (42), 603 (22), 602 (76), 355 (7), 327 (10), 281 (6), 280 (6), 220 (5), 219 (38), 205 (7), 190 (12), 136 (5), 78 (6). HRMS (C29H15F15N2O3): calcd 724.0838, found 724.0840.
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -80.77 (t, J = 10.2 Hz), [(-110.90)–(-111.03) (m)], [(-120.38)–(-120.48) (m)], [(-120.55)–(-120.63) (m)], -122.02, -122.66, [(-126.06)–(-126.23) (m)].
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 158.6 (t, J = 25.4 Hz), 147.8, 142.1, 139.9, 133.0 (+, CH), 131.6 (+, CH, 2C), 130.4 (+, CH, 2C), 129.4 (+, CH), 129.2 (+, CH), 129.0 (+, CH), 128.5 (+, CH, 1C), 128.5 (+, CH, 2C), 123.8 (+, CH, 2C), 123.2, 122.0, 95.9, 84.2, 54.5 (–, CH2), the C-signals of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-nitrobenzyl)-N-(2-(phenylethynyl)phenyl)octanamide
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/itxynaxqyynfoz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H15F15N2O3/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(47)45(16-18-11-14-20(15-12-18)46(48)49)21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,16H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1683 (m), 1605 (w), 1602 (w), 1521 (m), 1494 (w), 1479 (w), 1452 (w), 1429 (w), 1397 (w), 1366 (w), 1341 (s), 1322 (w), 1238 (s), 1200 (vs), 1174 (s), 1146 (vs), 1102 (m), 1072 (w), 1030 (w), 1016 (w), 980 (w), 969 (w), 958 (w), 924 (vw), 867 (w), 857 (w), 844 (w), 802 (w), 772 (w), 762 (vs), 747 (w), 730 (m), 720 (w), 711 (w), 694 (m), 677 (m), 657 (w), 645 (m), 626 (w), 595 (m), 561 (m), 547 (m), 524 (s), 503 (w), 466 (w), 455 (w), 428 (w), 415 (w), 380 (w) cm–1.
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-hex-1-ynylaniline)
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 147.6, 132.2 (+, CH), 128.9 (+, CH), 118.0 (+, CH), 114.3 (+, CH), 109.2, 95.9, 77.1, 31.2 (–, CH2), 22.2 (–, CH2), 19.5 (–, CH2), 13.8 (+, CH3).
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) (2-hex-1-ynylaniline)
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) (2-hex-1-ynylaniline)
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-hex-1-ynylaniline)
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.25 (dd, J = 7.8, 1.4 Hz, 1H), 7.12–7.04 (m, 1H), 6.73–6.63 (m, 2H), 4.16 (bs, 2H), 2.48 (t, J = 7.0 Hz, 2H), 1.68–1.56 (m, 2H), 1.55–1.45 (m, 2H), 0.96 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n.2
title: (2-hex-1-ynylphenyl)amine
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: This dataset contains experimental data from a sample (2-hex-1-ynylaniline, InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) (2-hex-1-ynylaniline)
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 181 (55), 173 (93) [M]+, 158 (20), 144 (43), 143 (14), 131 (57), 130 (97), 103 (15), 100 (15), 77 (19), 69 (100). HRMS (C12H15N): calcd 173.1199, found 173.1201.
DOI: 10.14272/csnxidadbppxap-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (2-hex-1-ynylaniline)
title: InChI=1S/C12H15N/c1-2-3-4-5-8-11-9-6-7-10-12(11)13/h6-7,9-10H,2-4,13H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3471 (w), 3376 (w), 3053 (vw), 3029 (vw), 2956 (m), 2928 (m), 2870 (w), 2860 (w), 1928 (w), 1888 (w), 1858 (w), 1779 (w), 1679 (w), 1611 (vs), 1571 (w), 1523 (w), 1492 (vs), 1455 (vs), 1429 (m), 1378 (w), 1363 (w), 1341 (w), 1303 (s), 1265 (m), 1249 (m), 1211 (w), 1156 (m), 1140 (m), 1105 (w), 1054 (w), 1031 (w), 1007 (w), 989 (w), 962 (w), 932 (m), 898 (w), 853 (w), 822 (w), 799 (w), 745 (vs), 694 (m), 679 (m), 656 (m), 645 (m), 622 (m), 605 (m), 577 (m), 569 (m), 543 (s), 533 (m), 516 (m), 509 (m), 475 (s), 445 (m), 428 (m), 412 (m), 391 (m), 377 (m) cm–1.
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2965 (w), 2938 (w), 2877 (vw), 2230 (vw), 1690 (vs), 1598 (w), 1570 (vw), 1530 (vw), 1489 (w), 1466 (w), 1452 (w), 1432 (w), 1409 (w), 1383 (w), 1364 (w), 1350 (w), 1320 (w), 1299 (w), 1235 (vs), 1200 (vs), 1146 (vs), 1130 (vs), 1085 (m), 1050 (m), 1037 (m), 1018 (m), 994 (w), 946 (w), 924 (w), 891 (w), 878 (w), 832 (w), 819 (w), 802 (m), 771 (m), 754 (s), 735 (s), 721 (m), 710 (m), 701 (s), 659 (s), 639 (m), 585 (m), 560 (s), 527 (s), 476 (m), 462 (m), 452 (m), 442 (m), 425 (m), 418 (m), 412 (m), 398 (m), 390 (m), 381 (m) cm–1.
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.52–7.44 (m, 1H), 7.38–7.26 (m, 2H), 7.19–7.09 (m, 1H), 4.08 (ddd, J = 13.2, 9.4, 6.7 Hz, 1H), 3.31 (ddd, J = 13.2, 9.3, 5.7 Hz, 1H), 2.39 (t, J = 7.0 Hz, 2H), 1.70–1.58 (m, 2H), 1.57–1.49 (m, 2H), 1.43 (m, 2H), 0.92 (m, 6H).
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV, 30 °C), m/z (%): 612 (13) [M+1]+, 611 (50) [M]+, 592 (15), 583 (23), 582 (100), 570 (5), 569 (27), 568 (71), 540 (7), 527 (8), 526 (32), 243 (5), 242 (32), 214 (7), 200 (16), 156 (6), 143 (10), 142 (12), 130 (7), 129 (7), 115 (7). HRMS (C23H20F15NO): calcd 611.1300, found 611.1302.
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO), λmax = 260 nm.
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 157.9 (t, J = 24.8 Hz), 140.9, 133.1 (+, CH), 128.8 (+, CH), 128.6 (+, CH), 128.1 (+, CH), 124.0 , 97.2, 76.2, 53.4 (–, CH2), 30.6 (–, CH2), 22.1 (–, CH2), 20.3 (–, CH2), 19.2 (–, CH2), 13.6 (+, CH3), 11.3 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-(hex-1-yn-1-yl)phenyl)-N-propyloctanamide
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ozzgcgqqmxwkds-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C23H20F15NO/c1-3-5-6-7-10-14-11-8-9-12-15(14)39(13-4-2)16(40)17(24,25)18(26,27)19(28,29)20(30,31)21(32,33)22(34,35)23(36,37)38/h8-9,11-12H,3-6,13H2,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3) δ = [(-80.74)–(-80.82) (m)], [(-110.82)–(-110.94) (m)], [(-120.41)–(-120.66) (m)], [(-122.02)–(-122.10) (m)], [(-122.61)–(-122.70) (m)], [(-126.12)–(-126.21) (m)].
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for mass spectrometry (MS) MS (EI, 70 eV), m/z (%): 695 (10) [M+1]+, 694 (32) [M]+, 693 (20), 692 (6), 678 (6), 603 (7), 602 (26), 296 (5), 294 (6), 205 (8), 204 (6), 106 (9), 105 (100), 91 (5). HRMS (C30H18F15NO): calcd 694.1222, found 694.1221.
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3067 (vw), 3031 (vw), 2956 (vw), 2223 (vw), 1690 (s), 1592 (w), 1571 (w), 1497 (w), 1480 (w), 1472 (w), 1465 (w), 1451 (w), 1405 (w), 1356 (w), 1317 (w), 1237 (vs), 1203 (vs), 1146 (vs), 1101 (m), 1088 (m), 1028 (m), 976 (w), 960 (w), 949 (w), 929 (w), 892 (w), 861 (w), 833 (w), 802 (w), 779 (w), 742 (vs), 713 (m), 703 (m), 688 (s), 654 (m), 640 (m), 622 (m), 615 (m), 602 (m), 579 (m), 562 (m), 554 (m), 528 (s), 513 (s), 476 (w), 460 (m), 445 (w), 429 (m), 414 (w), 404 (w), 394 (m), 382 (w) cm–1.
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77-16 ppm] ppm) δ = 158.1 (t, J = 24.9 Hz), 139.6, 137.6, 133.0, 132.6 (+, CH), 131.8 (+, CH, 2C), 131.1 (+, CH), 130.5 (+, CH), 129.5 (+, CH), 129.1 (+, CH), 129.0 (+, CH), 128.6 (+, CH, 2C), 128.5 (+, CH), 128.5 (+, CH), 126.2 (+, CH), 123.4, 122.5, 95.5, 84.5, 51.3 (–, CH2), 19.0 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectrum.