cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-((4-fluorophenyl)ethynyl)phenyl)-N-propyloctanamide
title: InChI=1S/C25H15F16NO/c1-2-13-42(17-6-4-3-5-15(17)10-7-14-8-11-16(26)12-9-14)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-6,8-9,11-12H,2,13H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C25H15F16NO/c1-2-13-42(17-6-4-3-5-15(17)10-7-14-8-11-16(26)12-9-14)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-6,8-9,11-12H,2,13H2,1H3). 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) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C25H15F16NO/c1-2-13-42(17-6-4-3-5-15(17)10-7-14-8-11-16(26)12-9-14)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-6,8-9,11-12H,2,13H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.84)–(-80.92) (m)], -109.86 (s), [(-110.92)–(-110.12) (m)], [(-120.66)–(-120.69) (m)], [(-120.69)–(-120.80) (m)], [(-122.10)–(-122.18) (m)], [(-122.61)–(-123.44) (m)], [(-126.20)–(-126.28) (m)].
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H15F16NO/c1-2-13-42(17-6-4-3-5-15(17)10-7-14-8-11-16(26)12-9-14)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-6,8-9,11-12H,2,13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.63–7.58 (m, 1H), 7.52–7.43 (m, 2H), 7.42–7.36 (m, 2H), 7.23 (dd, J = 5.8, 3.4 Hz, 1H), 7.10–7.00 (m, 2H), 4.12 (ddd, J = 13.3, 8.7, 7.3 Hz, 1H), 3.42 (ddd, J = 13.2, 8.4, 6.7 Hz, 1H), 2.13–1.41 (m, 2H), 0.93 (t, J = 7.5 Hz, 3H).
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C25H15F16NO/c1-2-13-42(17-6-4-3-5-15(17)10-7-14-8-11-16(26)12-9-14)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-6,8-9,11-12H,2,13H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 650 (100) [M+1]+, 649 (55) [M]+, 620 (68), 253 (41), 123 (31). HRMS (C25H15F16NO): calcd 650.0971, found 650.0969.
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H15F16NO/c1-2-13-42(17-6-4-3-5-15(17)10-7-14-8-11-16(26)12-9-14)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-6,8-9,11-12H,2,13H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1677 (s), 1599 (vw), 1509 (m), 1486 (w), 1465 (w), 1452 (w), 1414 (w), 1366 (w), 1351 (w), 1326 (w), 1303 (vw), 1292 (vw), 1278 (w), 1230 (s), 1198 (vs), 1176 (vs), 1145 (vs), 1133 (vs), 1098 (s), 1047 (w), 1023 (w), 994 (w), 982 (vw), 963 (vw), 929 (vw), 918 (w), 894 (w), 877 (w), 861 (vw), 834 (s), 819 (w), 796 (w), 776 (m), 747 (s), 722 (m), 707 (w), 694 (w), 663 (m), 616 (w), 586 (w), 558 (s), 541 (m), 527 (s), 518 (s), 499 (w), 477 (w), 458 (w), 443 (w), 436 (w), 426 (w), 416 (w), 397 (w) cm–1.
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n.1
title: N-benzyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-((4-fluorophenyl)ethynyl)phenyl)octanamide
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2). 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/htvpiwjjiztehz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/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 = 163.1 (d, J = 250.6 Hz), 158.3 (t, J = 24.8 Hz), 140.3 (t, J = 2.0 Hz), 135.1, 133.8 (d, J = 8.5 Hz, +, CH, 2C), 132.7 (+, CH), 129.8 (+, CH, 2C), 129.2 (+, CH), 129.1 (+, CH), 128.8 (+, CH), 128.7 (+, CH, 2C), 128.3 (+, CH), 123.1, 118.6 (d, J = 3.6 Hz), 115.9 (d, J = 22.3 Hz, +, CH, 2C), 94.5, 84.4 (d, J = 1.5 Hz), 55.1 (–, CH2). C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-79.83)–(-81.30) (m)], -109.77 (s), [(-110.75)–(-111.12) (m)], [(-120.35)–(-120.51) (m)], [(-120.53)–(-120.88) (m)], [(-121.88)–(-122.52) (m)], [(-122.46)–(-123.82) (m)], [(-125.86)–(-126.84) (m)].
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 698 (30) [M+1]+, 697 (27) [M]+, 696 (21), 620 (18), 89 (100), 87 (43). HRMS (C29H15F16NO): calcd 698.0971, found 698.0972.
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-9,11-12,14-15H,16H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1679 (s), 1670 (m), 1601 (vw), 1595 (vw), 1507 (m), 1489 (w), 1452 (w), 1434 (w), 1417 (w), 1367 (w), 1330 (w), 1320 (w), 1293 (vw), 1228 (s), 1198 (vs), 1145 (vs), 1132 (vs), 1102 (m), 1092 (m), 1079 (w), 1043 (w), 1023 (m), 1013 (w), 992 (vw), 967 (m), 953 (w), 942 (vw), 921 (vw), 884 (vw), 874 (vw), 836 (s), 815 (vw), 796 (w), 782 (vw), 766 (m), 748 (m), 728 (s), 696 (s), 679 (m), 660 (m), 643 (m), 619 (w), 602 (w), 588 (w), 577 (m), 552 (m), 517 (vs), 479 (w), 465 (w), 443 (m), 412 (w), 404 (w), 387 (w) cm–1.
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H15F16NO/c30-20-14-11-17(12-15-20)10-13-19-8-4-5-9-21(19)46(16-18-6-2-1-3-7-18)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/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 = 7.50 (dd, J = 7.8, 1.5 Hz, 1H), 7.45–7.32 (m, 2H), 7.26 (td, J = 7.7, 1.3 Hz, 1H), 7.20–7.05 (m, 6H), 7.01–6.86 (m, 2H), 6.70 (dd, J = 7.9, 1.2 Hz, 1H), 5.51 (d, J = 13.9 Hz, 1H), 4.31 (d, J = 14.0 Hz, 1H).
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 163.1 (d, J = 250.6 Hz), 158.2 (t, J = 24.9 Hz), 140.3 (t, J = 2.2 Hz), 138.1, 133.8 (d, J = 8.5 Hz, +, CH, 2C), 132.6 (+, CH), 132.1, 129.7 (+, CH, 2C), 129.4 (+, CH, 2C), 129.3 (+, CH), 129.0 (+, CH), 128.8 (+, CH), 123.1, 118.6 (d, J = 3.6 Hz), 115.9 (d, J = 22.2 Hz, +, CH, 2C), 94.4, 84.4 (d, J = 1.6 Hz), 54.9 (–, CH2), 21.3 (+, CH3). C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.59 (dd, J = 7.7, 1.6 Hz, 1H), 7.53–7.42 (m, 2H), 7.35 (td, J = 7.6, 1.2 Hz, 1H), 7.22 (td, J = 7.7, 1.5 Hz, 1H), 7.11–7.00 (m, 6H), 6.79 (dd, J = 7.9, 1.2 Hz, 1H), 5.56 (d, J = 13.9 Hz, 1H), 4.36 (d, J = 13.9 Hz, 1H), 2.30 (s, 3H).
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 712 (40) [M+1]+, 711 (60) [M]+, 105 (100).HRMS (C30H17F16NO): calcd 711.1049, found 711.1049.
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2223 (vw), 1687 (s), 1618 (w), 1602 (w), 1570 (w), 1543 (vw), 1510 (vs), 1486 (w), 1452 (w), 1439 (w), 1404 (w), 1364 (w), 1351 (w), 1322 (w), 1296 (w), 1232 (vs), 1203 (vs), 1146 (vs), 1102 (s), 1092 (s), 1035 (m), 1020 (m), 1016 (m), 987 (w), 959 (w), 945 (w), 921 (w), 888 (w), 863 (w), 836 (vs), 800 (s), 766 (m), 751 (s), 735 (m), 721 (m), 697 (m), 666 (m), 649 (m), 642 (m), 615 (m), 596 (m), 560 (m), 526 (s), 516 (s), 475 (m), 458 (w), 443 (w), 435 (w), 412 (w), 405 (w), 392 (w), 380 (w) cm–1.
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-((4-fluorophenyl)ethynyl)phenyl)-N-(4-methylbenzyl)octanamide
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3). 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) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H17F16NO/c1-17-6-8-19(9-7-17)16-47(22-5-3-2-4-20(22)13-10-18-11-14-21(31)15-12-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-9,11-12,14-15H,16H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.79)–(-80.98) (m)], -109.84, [(-110.61)–(-111.19) (m)], [(-120.18)–(-120.52) (m)], [(-120.40)–(-120.63) (m)], [(-121.66)–(-122.59) (m)], [(-122.44)–(-123.06) (m)], [(-125.58)–(-126.39) (m)].
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.91–7.87 (m, 2H), 7.78–7.70 (m, 2H), 7.49 (dd, J = 7.7, 1.6 Hz, 1H), 7.31–7.22 (m, 4H), 7.17–7.10 (m, 3H), 6.65 (d, J = 7.9 Hz, 1H), 5.57 (d, J = 14.2 Hz, 1H), 4.66 (d, J = 1.3 Hz, 2H), 4.23 (d, J = 14.2 Hz, 1H).
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(–80.66)–(–80.80) (m)], [(–110.36)–(–10.82) (m)], [(–120.30)–(–120.66) (m)], [(–120.74)–(–121.07) (m)], [(–121.98)–(–122.39) (m)], [(–122.42)–(–123.02) (m)], [(–125.71)–(–126.93) (m)].
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 167.1 (2C), 157.8 (t, J = 25.0 Hz), 140.6, 135.3, 134.3 (+, CH, 2C), 133.1 (+, CH), 132.2 (2C), 129.7 (+, CH, 2C), 129.4 (+, CH), 128.9 (+, CH), 128.9 (+, CH), 128.6 (+, CH, 2C), 128.2 (+, CH), 123.7 (+, CH, 2C), 122.1, 89.2, 78.6, 54.8 (−, CH2), 27.8 (−, CH2). C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n.1
title: N-benzyl-N-(2-(3-(1,3-dioxoisoindolin-2-yl)prop-1-yn-1-yl)phenyl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamide
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: This dataset contains experimental data from a sample (InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2). 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/zegypdbknkweti-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1773 (w), 1720 (vs), 1687 (vs), 1613 (w), 1598 (w), 1571 (w), 1536 (vw), 1489 (w), 1469 (w), 1452 (w), 1419 (m), 1390 (s), 1364 (w), 1344 (s), 1316 (m), 1235 (vs), 1201 (vs), 1145 (vs), 1116 (vs), 1086 (s), 1079 (s), 1018 (m), 941 (s), 884 (m), 844 (w), 820 (w), 802 (m), 790 (m), 775 (m), 745 (s), 735 (s), 721 (vs), 710 (vs), 701 (vs), 676 (m), 660 (s), 628 (s), 560 (s), 527 (vs), 501 (m), 462 (m), 452 (m), 438 (m), 424 (m), 412 (m), 391 (w), 384 (m), 375 (m) cm–1.
DOI: 10.14272/zegypdbknkweti-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C32H17F15N2O3/c33-26(34,27(35,36)28(37,38)29(39,40)30(41,42)31(43,44)32(45,46)47)25(52)49(17-18-9-2-1-3-10-18)22-15-7-4-11-19(22)12-8-16-48-23(50)20-13-5-6-14-21(20)24(48)51/h1-7,9-11,13-15H,16-17H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 764 (12) [M+2]+, 763 (32)[M+1]+, 616 (29), 218 (11), 217 (11), 160 (70), 89 (100), 87 (42). HRMS (C32H17F15N2O3): calcd 763.1072, found 763.1073.
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000596
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/chmo0000596.1
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
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 visible.
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-methylbenzyl)-N-(2-(phenylethynyl)phenyl)octanamide
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: This dataset contains experimental data from a sample (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). 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/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000470
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 (FAB, 3-NBA), m/z (%): 694 (24) [M+1]+, 693 (14) [M]+, 602 (19), 105 (100). HRMS (C30H18F15NO): calcd 694.1222, found 694.1223.
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H 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 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.58 (dd, J = 7.8, 1.5 Hz, 1H), 7.55–7.49 (m, 2H), 7.38 (p, J = 3.5, 3.0 Hz, 3H), 7.31 (td, J = 7.6, 1.2 Hz, 1H), 7.19–7.07 (m, 3H), 7.01 (td, J = 8.2, 6.3 Hz, 2H), 6.60 (d, J = 8.0 Hz, 1H), 5.75 (d, J = 14.1 Hz, 1H), 4.47 (d, J = 14.1 Hz, 1H), 2.12 (s, 3H).
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000630
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) = 1687 (s), 1595 (w), 1571 (w), 1557 (w), 1541 (w), 1533 (w), 1524 (w), 1496 (m), 1480 (w), 1451 (w), 1404 (w), 1364 (w), 1351 (w), 1317 (w), 1235 (vs), 1201 (vs), 1145 (vs), 1102 (s), 1086 (s), 1052 (m), 1026 (m), 1020 (m), 959 (m), 946 (m), 916 (w), 891 (m), 867 (w), 850 (w), 836 (w), 816 (w), 802 (m), 779 (m), 752 (vs), 744 (vs), 720 (s), 713 (s), 701 (s), 690 (vs), 676 (m), 660 (s), 639 (m), 625 (m), 579 (m), 557 (s), 530 (s), 513 (s), 460 (m), 439 (m), 424 (m), 414 (m), 398 (m), 387 (m) cm–1.