cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H20F15NO2/c1-16-7-9-17(10-8-16)15-47-21-6-4-3-5-20(21)22(23(47)18-11-13-19(49-2)14-12-18)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-14H,15H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1656 (w), 1612 (w), 1577 (w), 1536 (w), 1517 (w), 1486 (w), 1460 (m), 1443 (w), 1402 (s), 1363 (w), 1350 (w), 1319 (w), 1306 (w), 1293 (w), 1235 (vs), 1200 (vs), 1176 (vs), 1145 (vs), 1129 (vs), 1108 (s), 1054 (m), 1033 (s), 1004 (s), 938 (w), 921 (w), 915 (w), 892 (w), 874 (w), 836 (s), 790 (m), 756 (s), 742 (s), 721 (m), 704 (m), 662 (s), 642 (m), 596 (m), 551 (s), 526 (s), 477 (m), 453 (m), 429 (w), 408 (w), 397 (w), 384 (w) cm–1.
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(2-(4-methoxyphenyl)-1-(4-methylbenzyl)-1H-indol-3-yl)octan-1-one
title: InChI=1S/C31H20F15NO2/c1-16-7-9-17(10-8-16)15-47-21-6-4-3-5-20(21)22(23(47)18-11-13-19(49-2)14-12-18)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-14H,15H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C31H20F15NO2/c1-16-7-9-17(10-8-16)15-47-21-6-4-3-5-20(21)22(23(47)18-11-13-19(49-2)14-12-18)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-14H,15H2,1-2H3). 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) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C31H20F15NO2/c1-16-7-9-17(10-8-16)15-47-21-6-4-3-5-20(21)22(23(47)18-11-13-19(49-2)14-12-18)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-14H,15H2,1-2H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H20F15NO2/c1-16-7-9-17(10-8-16)15-47-21-6-4-3-5-20(21)22(23(47)18-11-13-19(49-2)14-12-18)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-14H,15H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.19 (d, J = 7.4 Hz, 1H), 7.34 (ddt, J = 8.0, 6.4, 1.8 Hz, 1H), 7.29–7.20 (m, 4H), 7.08–7.05 (m, 2H), 6.94–6.90 (m, 2H), 6.84–6.80 (m, 2H), 5.15 (s, 2H), 3.84 (s, 3H), 2.30 (s, 3H). Impurities: spectrum contains grease (1.27 ppm, 0.86 ppm) signals.
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H20F15NO2/c1-16-7-9-17(10-8-16)15-47-21-6-4-3-5-20(21)22(23(47)18-11-13-19(49-2)14-12-18)24(48)25(32,33)26(34,35)27(36,37)28(38,39)29(40,41)30(42,43)31(44,45)46/h3-14H,15H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 180.5 (t, J = 28.3 Hz), 160.9, 149.5, 137.6, 136.6, 133.2, 131.7 (+, CH, 2C), 129.7 (+, CH, 2C), 126.8, 126.0 (+, CH, 2C), 124.2 (+, CH), 123.7 (+, CH), 122.6, 121.9 (t, J = 3.3 Hz, +, CH), 113.9 (+, CH, 2C), 111.4 (+, CH), 111.4 (+, CH), 55.4 (+, CH3), 47.9 (–, CH2), 21.2 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectrum. Impurities: spectrum contains grease (29.8 ppm) signal.
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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, ppm) δ = [(-80.83)–(-80.86) (m)], -110.41, [(-113.34)–(-113.83) (m)], [(-120.22)–(-120.57) (m)], [(-120.58)–(-120.66) (m)], [(-121.88)–(-122.35) (m)], [(-122.37)–(-122.80) (m)], [(-125.62)–(-126.57) (m)].
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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 (25) [M+2]+, 698 (100) [M+1]+, 697 (64) [M]+, 328 (56), 91 (45). HRMS (C29H16F16NO): calcd 698.0971, found 698.0969.
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/prgdktpntohgmr-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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) = 336 (4.090), 265 (4.134) nm.
DOI: 10.6084/m9.figshare.21118915.v1
title: Feline environmental variables data

description: Data used in the in the analysis of the article "Fearfulness associates with problematic behaviours and poor socialization in cats".* <br> Mikkola S, Salonen M, Hakanen E, Lohi H (2022) Fearfulness associates with problematic behaviours and poor socialization in cats. <em>iScience </em>
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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 [7.26 ppm] ppm) δ = 8.25 (d, J = 8.0 Hz, 1H), 7.40 (ddd, J = 8.2, 6.0, 2.2 Hz, 1H), 7.37–7.26 (m, 7H), 7.12 (t, J = 8.6 Hz, 2H), 6.95–6.92 (m, 2H), 5.20 (s, 2H).
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/prgdktpntohgmr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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) = 1667 (m), 1605 (w), 1595 (vw), 1534 (w), 1486 (w), 1462 (w), 1451 (m), 1418 (m), 1398 (m), 1364 (w), 1346 (w), 1333 (w), 1322 (vw), 1300 (w), 1221 (vs), 1198 (vs), 1163 (vs), 1147 (vs), 1128 (vs), 1108 (vs), 1051 (m), 1028 (w), 1017 (w), 1003 (s), 990 (w), 983 (w), 969 (w), 942 (w), 928 (w), 897 (vw), 885 (w), 861 (w), 840 (s), 816 (w), 800 (w), 790 (m), 781 (w), 748 (vs), 730 (s), 720 (m), 696 (s), 680 (w), 667 (s), 646 (m), 626 (s), 599 (s), 558 (vs), 528 (vs), 518 (s), 477 (w), 467 (w), 455 (m), 438 (w), 422 (w), 402 (vw), 378 (w) cm–1.
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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 = 180.2 (t, J = 28.3 Hz), 163.7 (d, J = 250.6 Hz), 148.2, 136.7, 136.0, 132.3 (d, J = 8.5 Hz, +, CH, 2C), 129.1 (+, CH, 2C), 128.0 (+, CH), 126.6, 126.5, 126.0 (+, CH, 2C), 124.6 (+, CH), 123.9 (+, CH), 122.1 (t, J = 3.7 Hz, +, CH), 115.7 (d, J = 22.0 Hz, +, CH, 2C), 111.7 (t, J = 2.8 Hz), 111.3 (+, CH), 48.1 (–, CH2), C-atoms of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/prgdktpntohgmr-uhfffaoysa-n.1
title: 1-(1-benzyl-2-(4-fluorophenyl)-1H-indol-3-yl)-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctan-1-one
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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) 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) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/prgdktpntohgmr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/prgdktpntohgmr-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/prgdktpntohgmr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/prgdktpntohgmr-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C29H15F16NO/c30-17-12-10-16(11-13-17)21-20(18-8-4-5-9-19(18)46(21)14-15-6-2-1-3-7-15)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/htxbrllfgabnkx-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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 = 7.62 (dd, J = 7.7, 1.5 Hz, 1H), 7.52–7.50 (m, 2H), 7.49–7.43 (m, 2H), 7.41–7.31 (m, 6H), 7.27 (td, J = 7.7, 1.6 Hz, 1H), 6.86 (d, J = 7.9 Hz, 1H), 5.54 (d, J = 14.2 Hz, 1H), 4.56 (d, J = 14.1 Hz, 1H). Impurities: spectrum contains grease (0.09 ppm, 0.87 ppm, 1.27 ppm) and water (1.56 ppm) signals. For full analysis pleas see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-HTXBRLLFGA-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-(phenylethynyl)phenyl)-N-(4-(trifluoromethyl)benzyl)octanamide
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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)
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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/htxbrllfgabnkx-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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 = 25.0 Hz), 140.2, 139.1, 132.9 (+, CH), 131.8 (+, CH, 2C), 130.6 (q, J = 32.4 Hz), 130.0 (+, CH, 2C), 129.3 (+, CH), 129.2 (+, CH), 128.9 (+, CH), 128.9 (+, CH), 128.6 (+, CH, 2C), 125.7 (q, J = 3.8 Hz, +, CH, 2C), 124.10 (d, J = 272.0 Hz), 123.3, 122.2, 95.9, 84.4, 54.8 (–, CH2), C-atoms of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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 = -62.72, [(-80.68)–(-80.94) (m)], [(-110.69)–(-111.33) (m)], [(-120.37)–(-120.49) (m)], [(-120.51)–(-121.14) (m)], [(-122.04)–(-122.35) (m)], [(-122.49)–(-123.06) (m)], [(-126.06)–(-126.58) (m)].
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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) = 1689 (s), 1621 (w), 1596 (w), 1571 (w), 1554 (vw), 1534 (vw), 1497 (w), 1482 (w), 1452 (w), 1445 (w), 1405 (w), 1364 (w), 1351 (w), 1324 (vs), 1237 (vs), 1204 (vs), 1167 (vs), 1128 (vs), 1113 (vs), 1067 (vs), 1037 (m), 1020 (s), 965 (w), 949 (w), 916 (w), 890 (w), 858 (m), 840 (m), 812 (m), 803 (m), 755 (vs), 735 (m), 711 (m), 700 (m), 690 (s), 676 (m), 660 (m), 642 (m), 594 (m), 557 (m), 527 (m), 460 (w), 455 (w), 422 (w), 402 (w), 394 (w), 384 (w) cm–1.
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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 = 7.62 (dd, J = 7.7, 1.5 Hz, 1H), 7.51–7.49 (m, 2H), 7.47–7.43 (m, 2H), 7.41–7.35 (m, 4H), 7.35–7.30 (m, 2H), 7.27 (td, J = 7.7, 1.5 Hz, 1H), 6.85 (dd, J = 7.9, 1.2 Hz, 1H), 5.53 (d, J = 14.2 Hz, 1H), 4.54 (d, J = 14.2 Hz, 1H). Impurities: spectrum contains water (1.55 ppm) and grease (1.26 ppm, 0.85 ppm) signals (0.5%).
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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 (FAB, 3-NBA), m/z (%): 748 (63) [M+1]+, 747 (52) [M]+, 746 (30), 602 (22), 133 (44), 89 (100), 87 (41). HRMS (C30H16F18NO): calcd 748.0939, found 748.0935.
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-(phenylethynyl)phenyl)-N-(4-(trifluoromethyl)benzyl)octanamide
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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) 13C nuclear magnetic resonance spectroscopy (13C NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) 1H--1H correlation spectroscopy (1H-1H COSY) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/htxbrllfgabnkx-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H15F18NO/c31-23(32,25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)30(46,47)48)22(50)49(16-18-11-14-20(15-12-18)24(33,34)35)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/wqiwyfyibzmfij-uhfffaoysa-n/chmo0000593.1
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 = 8.17–8.15 (m, 1H), 7.68–7.64 (m, 1H), 7.58–7.50 (m, 3H), 7.46–7.38 (m, 4H), 5.41 (s, 2H), 3.48–3.42 (m, 4H), 3.31 (s, 3H). For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-WQIWYFYIBZ-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/wqiwyfyibzmfij-uhfffaoysa-n.2
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)
DOI: 10.14272/gefbqfbdckvrhl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/gefbqfbdckvrhl-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F 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 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-79.77)–(-81.65) (m)], [(-110.83)-(110.90) (m)], [(-120.34)-(120.44) (m)], [(-120.53)–(-120.61) (m)], [(-121.88)–(-122.57) (m)], [(-122.53)–(-122.70) (m)], [(-126.20)–(-126.24) (m)].
DOI: 10.14272/gefbqfbdckvrhl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2217 (w), 1686 (s), 1606 (m), 1595 (w), 1570 (w), 1511 (vs), 1486 (w), 1465 (w), 1452 (w), 1408 (w), 1364 (w), 1353 (w), 1319 (w), 1303 (w), 1289 (m), 1237 (vs), 1201 (vs), 1176 (vs), 1145 (vs), 1103 (s), 1078 (s), 1030 (vs), 984 (m), 960 (m), 916 (w), 888 (m), 860 (w), 832 (vs), 803 (m), 781 (s), 771 (s), 745 (vs), 698 (vs), 664 (s), 653 (s), 640 (s), 622 (m), 560 (s), 523 (s), 469 (m), 455 (m), 446 (m), 436 (m), 422 (m), 412 (m), 407 (m), 399 (m), 385 (m), 378 (w) cm–1.