cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n/chmo0000593.1
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 = 7.58 (dd, J = 7.7, 1.6 Hz, 1H), 7.48–7.41 (m, 2H), 7.35 (td, J = 7.6, 1.2 Hz, 1H), 7.22 (td, J = 7.7, 1.5 Hz, 1H), 7.08 – 6.99 (m, 6H), 6.77 (dd, J = 8.0, 1.2 Hz, 1H), 5.55 (d, J = 14.0 Hz, 1H), 4.33 (d, J = 13.9 Hz, 1H), 2.29 (s, 3H). Impurities: spectra contains water signal at 1.53 ppm (0.5%). For clean spectra and full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-ULGGXTFZRK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/ulggxtfzrkpery-uhfffaoysa-n.2
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)
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n/chmo0000593.1
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 = 7.52 (dd, J = 7.7, 1.5 Hz, 1H), 7.42–7.35 (m, 2H), 7.28 (td, J = 7.7, 1.2 Hz, 1H), 7.18–7.13 (m, 4H), 7.10 (ddd, J = 7.8, 5.2, 1.9 Hz, 2H), 7.03–6.94 (m, 2H), 6.74 – 6.69 (m, 1H), 5.52 (d, J = 14.0 Hz, 1H), 4.31 (d, J = 14.0 Hz, 1H). Impurities: compound contains 5% of the starting material. For clean spectra and full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-HTVPIWJJIZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/htvpiwjjiztehz-uhfffaoysa-n.2
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)
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n.2
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)
DOI: 10.14272/scrhuhfchhspou-uhfffaoysa-n/chmo0000593.1
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) All signals (15H) seen in the spectra, but not possible to isolate the product from the starting material. Purity according to the NMR is 62%. For clean spectra and full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-SCRHUHFCHH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/hgxcoinynhmkoi-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-fluorobenzyl)-N-(2-((4-methoxyphenyl)ethynyl)phenyl)octanamide
title: InChI=1S/C30H17F16NO2/c1-49-21-14-9-17(10-15-21)6-11-19-4-2-3-5-22(19)47(16-18-7-12-20(31)13-8-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-5,7-10,12-15H,16H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H17F16NO2/c1-49-21-14-9-17(10-15-21)6-11-19-4-2-3-5-22(19)47(16-18-7-12-20(31)13-8-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-5,7-10,12-15H,16H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/hgxcoinynhmkoi-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H17F16NO2/c1-49-21-14-9-17(10-15-21)6-11-19-4-2-3-5-22(19)47(16-18-7-12-20(31)13-8-18)23(48)24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)46/h2-5,7-10,12-15H,16H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.57 (dd, J = 7.7, 1.5 Hz, 1H), 7.43–7.39 (m, 2H), 7.35 (td, J = 7.7, 1.3 Hz, 1H), 7.20 (td, J = 7.7, 1.6 Hz, 1H), 7.17–7.12 (m, 2H), 6.96–6.85 (m, 4H), 6.79–6.73 (m, 1H), 5.50 (d, J = 14.0 Hz, 1H), 4.41 (d, J = 14.0 Hz, 1H), 3.84 (s, 3H). For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-HGXCOINYNH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/fixdpecessbsfy-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H20F15NO2/c1-18-7-9-20(10-8-18)17-47(23-6-4-3-5-21(23)14-11-19-12-15-22(49-2)16-13-19)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-10,12-13,15-16H,17H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.57 (dd, J = 7.8, 1.6 Hz, 1H), 7.45–7.39 (m, 2H), 7.33 (td, J = 7.7, 1.3 Hz, 1H), 7.17 (td, J = 7.8, 1.6 Hz, 1H), 7.05 (s, 4H), 6.91–6.85 (m, 2H), 6.74 (d, J = 7.9 Hz, 1H), 5.60 (d, J = 14.0 Hz, 1H), 4.30 (d, J = 13.9 Hz, 1H), 3.84 (s, 3H), 2.30 (s, 3H). For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-FIXDPECESS-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/fixdpecessbsfy-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-((4-methoxyphenyl)ethynyl)phenyl)-N-(4-methylbenzyl)octanamide
title: InChI=1S/C31H20F15NO2/c1-18-7-9-20(10-8-18)17-47(23-6-4-3-5-21(23)14-11-19-12-15-22(49-2)16-13-19)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-10,12-13,15-16H,17H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C31H20F15NO2/c1-18-7-9-20(10-8-18)17-47(23-6-4-3-5-21(23)14-11-19-12-15-22(49-2)16-13-19)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-10,12-13,15-16H,17H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/gefbqfbdckvrhl-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H18F15NO2/c1-48-21-15-12-18(13-16-21)11-14-20-9-5-6-10-22(20)46(17-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-10,12-13,15-16H,17H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.50 (dd, J = 7.7, 1.6 Hz, 1H), 7.38–7.33 (m, 2H), 7.26 (td, J = 7.6, 1.2 Hz, 1H), 7.21–7.15 (m, 3H), 7.12–7.06 (m, 3H), 6.84–6.79 (m, 2H), 6.67 (d, J = 7.9 Hz, 1H), 5.57 (d, J = 14.0 Hz, 1H), 4.28 (d, J = 14.0 Hz, 1H), 3.77 (s, 3H). For clean spectra and full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-GEFBQFBDCK-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/gefbqfbdckvrhl-uhfffaoysa-n.2
title: N-benzyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-((4-methoxyphenyl)ethynyl)phenyl)octanamide
title: InChI=1S/C30H18F15NO2/c1-48-21-15-12-18(13-16-21)11-14-20-9-5-6-10-22(20)46(17-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-10,12-13,15-16H,17H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H18F15NO2/c1-48-21-15-12-18(13-16-21)11-14-20-9-5-6-10-22(20)46(17-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-10,12-13,15-16H,17H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/zsrlrafsjnjujn-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)octanamide
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: This dataset contains experimental data from a sample (InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)). 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)
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.91 (br. s, 1H), 8.34 (dd, J = 8.3, 1.2 Hz, 1H), 7.43 (dd, J = 7.7, 1.6 Hz, 1H), 7.35 (ddd, J = 8.7, 7.7, 1.6 Hz, 1H), 7.15 (td, J = 7.6, 1.2 Hz, 1H), 2.51 (t, J = 7.1 Hz, 2H), 1.62 (dtd, J = 8.7, 7.5, 5.9 Hz, 2H), 1.50 (dq, J = 9.2, 7.1 Hz, 2H), 0.96 (t, J = 7.3 Hz, 3H).
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3336 (w), 2969 (vw), 2938 (vw), 2881 (vw), 2868 (vw), 1714 (s), 1679 (vw), 1608 (vw), 1581 (w), 1536 (m), 1476 (w), 1451 (w), 1431 (vw), 1383 (vw), 1367 (w), 1329 (m), 1313 (w), 1296 (w), 1255 (w), 1232 (s), 1196 (vs), 1184 (vs), 1164 (vs), 1152 (vs), 1106 (m), 1101 (m), 1043 (vw), 1016 (m), 989 (vw), 948 (vw), 928 (vw), 911 (w), 870 (vw), 851 (vw), 816 (vw), 756 (s), 731 (m), 722 (w), 679 (m), 660 (m), 633 (m), 620 (s), 598 (s), 561 (s), 523 (s), 503 (s), 479 (s), 465 (w), 409 (w), 382 (vw) cm–1.
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 571 (21) [M+2]+, 570 (100) [M+1]+, 569 (75) [M]+, 568 (15), 528 (15), 502 (14), 130 (15). HRMS (C20H15F15NO): calcd 570.0909, found 570.0906.
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 154.9 (t, J = 25.8 Hz), 136.5, 131.8 (+, CH), 129.2 (+, CH), 125.5 (+, CH), 119.5 (+, CH), 114.4, 99.8, 74.8, 30.4 (–, CH2), 22.2 (–, CH2), 19.3 (–, CH2), 13.5 (+, CH3), C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/zsrlrafsjnjujn-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C20H14F15NO/c1-2-3-4-5-8-11-9-6-7-10-12(11)36-13(37)14(21,22)15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)35/h6-7,9-10H,2-4H2,1H3,(H,36,37)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.46)–(-81.89) (m)], [(-119.06)–(-119.70) (m)], [(-121.31)–(-121.81) (m)], [(-121.82)–(-122.24) (m)], [(-122.25)–(-122.63) (m)], [(-122.71)–(-123.05) (m)], [(-126.11)–(-126.49) (m)].
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3315 (w), 1742 (m), 1710 (s), 1677 (vw), 1606 (vw), 1578 (w), 1536 (m), 1479 (w), 1448 (w), 1381 (w), 1367 (w), 1358 (w), 1327 (w), 1312 (w), 1296 (vw), 1231 (vs), 1194 (vs), 1153 (vs), 1109 (m), 1047 (w), 1033 (m), 1014 (s), 955 (w), 911 (w), 875 (vw), 816 (vw), 758 (s), 738 (w), 722 (m), 711 (w), 679 (w), 657 (w), 642 (m), 623 (s), 605 (m), 584 (w), 560 (vs), 540 (m), 528 (s), 504 (m), 477 (s), 442 (vw), 395 (vw), 381 (w) cm–1.
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n.1
title: 3-(2-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanamido)phenyl)prop-2-yn-1-yl acetate
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: This dataset contains experimental data from a sample (InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)). 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)
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.53)–(-80.84) (m)], [(-119.26)–(-119.33) (m)], [(-121.33)–(-121.59) (m)], [(-121.74)–(-122.08) (m)], [(-122.16)–(-122.37) (m)], [(-122.62)–(-122.85) (m)], [(-125.68)–(-126.75) (m)].
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 170.2, 155.2 (t, J = 26.1 Hz), 136.0, 132.2 (+, CH), 130.6 (+, CH), 125.7 (+, CH), 120.0 (+, CH), 112.6, 92.1, 80.5, 52.4 (–, CH2), 20.5 (+, CH3), C-atoms of the F-tag (7C) are not seen in the spectra.
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.76 (br. s, 1H), 8.33 (dd, J = 8.4, 1.1 Hz, 1H), 7.48 (dd, J = 7.7, 1.5 Hz, 1H), 7.42 (ddd, J = 8.6, 7.6, 1.6 Hz, 1H), 7.19 (td, J = 7.6, 1.1 Hz, 1H), 4.94 (s, 2H), 2.11 (s, 3H).
DOI: 10.14272/kkamfzcxaompfi-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C19H10F15NO3/c1-9(36)38-8-4-6-10-5-2-3-7-11(10)35-12(37)13(20,21)14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)34/h2-3,5,7H,8H2,1H3,(H,35,37)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 586 (11) [M+1]+, 585 (20) [M]+, 527 (21), 526 (100), 146 (11), 137 (12). HRMS (C19H10F15NO3): calcd 585.0416, found 585.0416.
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR)
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 167.0 (2C), 155.3 (t, J = 26.1 Hz), 136.9, 134.5 (+, CH, 2C), 132.3 (+, CH), 132.0 (3C), 130.3 (+, CH), 125.7 (+, CH), 123.7 (+, CH, 2C), 119.9 (+, CH), 112.7, 91.5, 27.9 (–, CH2), the C-atoms of the F-chain (7C) are not seen in the spectra.
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n.1
title: 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/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: This dataset contains experimental data from a sample (InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)). 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) X-ray diffraction (XRD)
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.76 (br.s, 1H), 8.31 (dd, J = 8.4, 1.1 Hz, 1H), 7.97 – 7.83 (m, 2H), 7.81 – 7.68 (m, 2H), 7.46 (dd, J = 7.7, 1.5 Hz, 1H), 7.39 (ddd, J = 8.7, 7.6, 1.6 Hz, 1H), 7.16 (td, J = 7.6, 1.1 Hz, 1H), 4.75 (s, 2H).
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3343 (w), 1772 (w), 1727 (m), 1708 (vs), 1616 (vw), 1572 (w), 1533 (m), 1480 (w), 1470 (w), 1451 (w), 1424 (m), 1391 (m), 1367 (w), 1343 (m), 1324 (m), 1316 (m), 1295 (w), 1231 (vs), 1194 (vs), 1174 (vs), 1153 (vs), 1145 (vs), 1129 (vs), 1112 (vs), 1089 (m), 1072 (w), 1038 (w), 1016 (m), 989 (w), 965 (vw), 943 (s), 915 (w), 878 (vw), 843 (vw), 807 (vw), 790 (vw), 764 (m), 756 (s), 745 (w), 725 (vs), 704 (s), 688 (w), 663 (m), 646 (m), 632 (s), 609 (s), 586 (w), 575 (w), 558 (s), 527 (vs), 475 (s), 458 (w), 443 (w), 421 (w), 409 (w), 395 (vw), 382 (w) cm–1.
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 673 (66) [M+1]+, 524 (80), 523 (24), 522 (19), 275 (26), 160 (100). HRMS (C25H11F15N2O3): calcd 673.0603, found 673.0604.
DOI: 10.14272/sghsolfnzsdahv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H11F15N2O3/c26-19(27,20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40)18(45)41-15-10-4-1-6-12(15)7-5-11-42-16(43)13-8-2-3-9-14(13)17(42)44/h1-4,6,8-10H,11H2,(H,41,45)

description: dataset for distortionless enhancement with polarization transfer (DEPT)