cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1670 (m), 1602 (vw), 1517 (w), 1479 (w), 1463 (w), 1443 (w), 1405 (s), 1364 (w), 1344 (w), 1322 (w), 1310 (w), 1227 (vs), 1198 (vs), 1181 (vs), 1162 (vs), 1143 (vs), 1132 (vs), 1099 (s), 1077 (m), 1062 (w), 1051 (m), 1031 (w), 1021 (w), 1007 (m), 987 (w), 967 (w), 963 (w), 941 (w), 925 (w), 867 (w), 856 (w), 826 (w), 800 (m), 792 (m), 788 (m), 771 (m), 747 (vs), 734 (s), 720 (m), 697 (s), 680 (m), 657 (s), 643 (m), 618 (w), 594 (m), 572 (m), 552 (s), 527 (vs), 479 (s), 462 (m), 448 (w), 429 (w), 407 (vw), 395 (w), 382 (w) cm–1.
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(1-(4-methylbenzyl)-2-phenyl-1H-indol-3-yl)octan-1-one
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3). 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) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) diffraction method (crystallography) infrared absorption spectroscopy (IR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/nmkxbaxluidbsu-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C30H18F15NO/c1-16-11-13-17(14-12-16)15-46-20-10-6-5-9-19(20)21(22(46)18-7-3-2-4-8-18)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,15H2,1H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 340 (4.037), 265 (4.017) nm.
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 180.4 (t, J = 28.4 Hz), 162.4 (d, J = 246.7 Hz), 149.2, 136.5, 131.9 (d, J = 3.2 Hz), 130.57 (t, J = 1.7 Hz), 130.2 (+, CH, 2C), 130.0 (+, CH), 128.5 (+, CH, 2C), 127.9 (d, J = 8.1 Hz, +, CH, 2C), 126.8, 124.5 (+, CH), 123.9 (+, CH), 122.17 (t, J = 3.4 Hz, +, CH), 116.00 (d, J = 21.7 Hz, +, CH, 2C), 111.5 (t, J = 2.3 Hz), 111.2 (+, CH), 47.5 (–, CH2), C-atoms of the F-chain (7C) are not seen in the spectra. Impurities: spectrum contains cyclohexane (27.1 ppm, 1%), grease (29.9 ppm) and unknown impurity (30.3 ppm) signals.
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3) δ = [(-80.77)–(-80.90) (m)], [(-113.47)–(-113.85) (m)], [(-114.01)–(-114.45) (m)], [(-120.34)–(-120.59) (m)], [(-120.59)–(-120.84) (m)], [(-122.01)–(-122.09) (m)], [(-122.48)–(-122.97) (m)], [(-125.89)–(-126.53) (m)].
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000141
title: diffraction method (crystallography) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for diffraction method (crystallography)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1656 (m), 1606 (w), 1579 (w), 1510 (s), 1476 (w), 1459 (m), 1404 (s), 1363 (w), 1350 (w), 1319 (w), 1298 (w), 1231 (vs), 1203 (vs), 1146 (vs), 1130 (vs), 1108 (s), 1054 (m), 1030 (w), 1004 (s), 933 (w), 922 (w), 904 (w), 892 (w), 868 (w), 847 (m), 829 (s), 805 (m), 778 (m), 745 (vs), 722 (m), 701 (vs), 659 (m), 626 (m), 596 (m), 554 (m), 528 (m), 503 (m), 456 (w), 435 (w), 418 (w), 401 (w), 387 (w) cm–1.
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 340 (3.968), 264 (3.977) nm.
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm] ppm) δ = 8.26 (d, J = 7.9 Hz, 1H), 7.54–7.49 (m, 1H), 7.47–7.43 (m, 2H), 7.42–7.38 (m, 1H), 7.37–7.29 (m, 4H), 6.99–6.94 (m, 2H), 6.91–6.88 (m, 2H), 5.18 (s, 2H). Impurities: spectrum contains cyclohexane (1.44 ppm, 1%) and grease (1.28 ppm, 0.89 ppm, 0.11 ppm) signals.
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(1-(4-fluorobenzyl)-2-phenyl-1H-indol-3-yl)octan-1-one
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2). 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) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) diffraction method (crystallography) infrared absorption spectroscopy (IR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 699 (30) [M+2]+, 698 (100) [M+1]+, 697 (67) [M]+, 133 (24), 89 (54), 87 (23). HRMS (C29H16F16NO): calcd 698.0971, found 698.0971.
DOI: 10.14272/qoxyojvmqmedix-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-15(11-13-17)14-46-19-9-5-4-8-18(19)20(21(46)16-6-2-1-3-7-16)22(47)23(31,32)24(33,34)25(35,36)26(37,38)27(39,40)28(41,42)29(43,44)45/h1-13H,14H2

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

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2927 (vw), 2883 (vw), 1663 (m), 1608 (w), 1579 (w), 1527 (w), 1476 (w), 1459 (m), 1446 (w), 1404 (m), 1392 (m), 1363 (m), 1320 (w), 1293 (w), 1235 (vs), 1201 (vs), 1145 (vs), 1129 (vs), 1101 (vs), 1055 (s), 1027 (m), 1000 (s), 928 (m), 894 (m), 849 (m), 826 (m), 803 (m), 778 (m), 747 (vs), 721 (s), 701 (vs), 659 (s), 642 (m), 598 (m), 554 (s), 528 (s), 480 (w), 458 (w), 448 (w), 442 (w), 432 (w), 421 (w), 408 (w), 398 (w), 385 (w) cm–1.
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 181.1 (t, J = 28.5 Hz), 148.8, 136.6, 130.8 (+, CH, 2C), 130.15 (t, J = 1.6 Hz), 130.1 (+, CH), 128.4 (+, CH, 2C), 126.5, 124.7 (+, CH), 124.1 (+, CH), 121.8 (t, J = 3.3 Hz, +, CH), 112.1 (t, J = 2.2 Hz), 111.4 (+, CH), 74.2 (–, CH2), 71.7 (–, CH2), 68.0 (–, CH2), 59.1 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectrum. Impurities: spectrum contains grease (29.9 ppm, 1.2 ppm) signals.
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.77)–(-80.82) (m)], -113.79 (t, J = 12.9 Hz), [(-120.36)–(-120.64) (m)], [(-120.64)–(-120.91) (m)], [(-122.05)–(-122.17) (m)], [(-122.51)–(-123.23) (m)], [(-125.59)–(-126.76) (m)].
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 678 (42) [M+1]+, 677 (93) [M]+, 603 (30), 602 (100), 89 (46). HRMS (C26H18F15NO3): calcd 677.1042, found 677.1042.
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm] ppm) δ = 8.16–8.14 (m, 1H), 7.66–7.64 (m, 1H), 7.55–7.49 (m, 3H), 7.45–7.38 (m, 4H), 5.41 (s, 2H), 3.45 (tdd, J = 1.8 Hz, J = 3.5 Hz, J = 5.3 Hz, 4H), 3.31 (s, 3H). Impurities: spectrum contains grease (1.27 ppm, 0.87 ppm, 0.08 ppm) signals.
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 331 (4.029) nm.
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(1-((2-methoxyethoxy)methyl)-2-phenyl-1H-indol-3-yl)octan-1-one
title: InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C26H18F15NO3/c1-44-11-12-45-13-42-16-10-6-5-9-15(16)17(18(42)14-7-3-2-4-8-14)19(43)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-10H,11-13H2,1H3). 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) heteronuclear single quantum coherence (HSQC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm] ppm) δ = 8.12 (d, J = 7.9 Hz, 1H), 7.29 (ddd, J = 8.2, 6.9, 1.6 Hz, 1H), 7.24 (td, J = 6.9, 7.5 Hz, 1H), 7.21–7.15 (m, 3H), 7.05–6.99 (m, 2H), 6.88–6.83 (m, 2H), 6.78–6.75 (m, 2H), 5.05 (s, 2H). Impurities: spectrum contains 0.5% grease (0.86 ppm and 1.26 ppm) and cyclohexane (1.42 ppm).
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 180.2 (t, J = 28.5 Hz), 163.8 (d, J = 251.2 Hz), 162.44 (d, J = 246.8 Hz), 148.0, 136.6, 132.3 (d, J = 8.4 Hz, +, CH, 2C), 131.8 (d, J = 3.5 Hz), 127.8 (d, J = 8.1 Hz, +, CH, 2C), 126.6, 126.5–126.4 (m), 124.7 (+, CH), 124.1 (+, CH), 122.2 (t, J = 3.9 Hz, +, CH), 116.1 (d, J = 22.1 Hz, +, CH, 2C), 115.8 (d, J = 22.1 Hz, +, CH, 2C), 111.8 (t, J = 2.5 Hz), 111.1 (+, CH), 47.5 (–, CH2), C-atoms of the F-chain (7C) are not seen in the spectra. Impurities: spectrum contains cyclohexane (27.1 ppm), grease (29.8 ppm) and small unknown impurity signals (from 14.2 ppm to 37.3 ppm).
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2924 (vw), 1667 (m), 1604 (w), 1533 (w), 1513 (m), 1486 (m), 1462 (m), 1446 (w), 1418 (m), 1397 (m), 1364 (w), 1340 (w), 1322 (vw), 1300 (vw), 1218 (vs), 1198 (vs), 1163 (vs), 1149 (vs), 1128 (vs), 1108 (vs), 1081 (w), 1068 (w), 1051 (m), 1026 (w), 1016 (w), 1004 (s), 990 (w), 965 (vw), 945 (w), 938 (w), 924 (w), 885 (w), 863 (w), 841 (s), 824 (w), 813 (s), 792 (w), 782 (w), 776 (w), 754 (m), 742 (vs), 728 (m), 714 (w), 700 (s), 669 (s), 647 (m), 635 (w), 625 (m), 599 (s), 577 (m), 560 (vs), 541 (m), 530 (s), 521 (s), 509 (m), 497 (s), 477 (w), 466 (w), 455 (m), 438 (w), 414 (w), 401 (w), 391 (vw), 382 (w), 375 (w) cm–1.
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000156
title: X-ray diffraction (XRD) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for X-ray diffraction (XRD)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 340 (4.041), 265 (4.061) nm.
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H14F17NO/c30-16-9-5-14(6-10-16)13-47-19-4-2-1-3-18(19)20(21(47)15-7-11-17(31)12-8-15)22(48)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h1-12H,13H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [-80.84 (td, J = 10.2, 3.1 Hz)], [-110.19 (s)], [(-113.58)–(-113.78) (m)], [-113.97 (s)], [(-120.39)–(-120.61) (m)], [(-120.60)–(-120.78) (m)], [(-121.97)–(-122.17) (m)], [(-122.54)–(-122.73) (m)], [(-126.02)–(-126.41) (m)].