cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
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 mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 716 (40) [M+1]+, 715 (28) [M]+, 346 (20), 109 (100). HRMS (C29H15F17NO): calcd 716.0877, found 716.0875.
DOI: 10.14272/pxxdvsmlhgsdbp-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-(4-fluorophenyl)-1H-indol-3-yl)octan-1-one
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: This dataset contains experimental data from a sample (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). 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--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) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) X-ray diffraction (XRD) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (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 heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/pxxdvsmlhgsdbp-uhfffaoysa-n/chmo0000596
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/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.80)–(-80.93) (m)], [(-110.75) (s)], [(-113.66)–(-113.78) (m)], [(-120.46)–(-120.82) (m)], [(-121.99)–(-122.24) (m)], [(-122.56)–(-122.81) (m)], [(-126.09)–(-126.30) (m)].
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 651 (28) [M+2]+, 650 (100) [M+1]+, 649 (62) [M]+, 280 (53). HRMS (C25H16F16NO): calcd 650.0971, found 650.0972.
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.25–8.18 (m, 1H), 7.47–7.43 (m, 1H), 7.42–7.40 (m, 1H), 7.39–7.35 (m, 3H), 7.25–7.18 (m, 2H), 3.95–3.87 (m, 2H), 1.73 (h, J = 7.5 Hz, 2H), 0.83 (t, J = 7.4 Hz, 3H).
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 179.9 (t, J = 28.3 Hz), 163.6 (d, J = 250.3 Hz), 147.9, 136.2, 132.3 (d, J = 8.5 Hz, +, CH, 2C), 127.0 (m), 126.5, 124.2 (+, CH), 123.8 (+, CH), 122.2 (t, J = 3.9 Hz, +, CH), 115.8 (d, J = 21.9 Hz, +, CH, 2C), 111.3 (t, J = 2.5 Hz), 110.9 (+, CH), 46.2 (–, CH2), 23.2 (–, CH2), 11.4 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectrum.
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1656 (s), 1606 (w), 1533 (m), 1479 (w), 1460 (m), 1451 (m), 1419 (s), 1388 (w), 1375 (w), 1366 (w), 1337 (vw), 1319 (w), 1283 (w), 1238 (vs), 1218 (vs), 1201 (vs), 1166 (vs), 1146 (vs), 1126 (vs), 1116 (vs), 1096 (s), 1075 (w), 1055 (s), 1026 (w), 1013 (w), 1001 (s), 946 (w), 924 (s), 878 (s), 839 (m), 824 (w), 793 (m), 782 (m), 758 (s), 748 (vs), 717 (m), 705 (vs), 666 (s), 635 (m), 628 (w), 601 (s), 562 (s), 544 (w), 531 (m), 514 (w), 467 (w), 421 (vw), 407 (vw), 382 (w) cm–1.
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(2-(4-fluorophenyl)-1-propyl-1H-indol-3-yl)octan-1-one
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3). 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) infrared absorption spectroscopy (IR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) ultraviolet-visible spectrophotometry (UV-VIS) mass spectrometry (MS)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, DMSO, 10 μM, 20 °C)λmax (log ε in M-1cm-1) = 337 (4.104), 265 (4.179) nm.
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/jtwmuokhswmgaz-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C25H15F16NO/c1-2-11-42-15-6-4-3-5-14(15)16(17(42)12-7-9-13(26)10-8-12)18(43)19(27,28)20(29,30)21(31,32)22(33,34)23(35,36)24(37,38)25(39,40)41/h3-10H,2,11H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 single quantum coherence (1H-13C HSQC)
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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/ktpizoytzmbwta-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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) = 1652 (w), 1642 (m), 1605 (vw), 1526 (vw), 1490 (w), 1477 (w), 1459 (w), 1448 (w), 1402 (s), 1363 (m), 1344 (w), 1322 (w), 1293 (vw), 1278 (w), 1242 (m), 1196 (vs), 1145 (vs), 1132 (vs), 1108 (vs), 1078 (w), 1055 (w), 1030 (w), 1004 (s), 977 (w), 932 (w), 924 (vw), 897 (w), 870 (vw), 857 (vw), 841 (w), 829 (w), 817 (w), 803 (vw), 790 (vw), 773 (w), 745 (s), 732 (vs), 705 (vs), 680 (m), 667 (m), 659 (s), 630 (s), 601 (m), 582 (m), 552 (s), 541 (m), 528 (s), 509 (s), 460 (m), 448 (w), 429 (w), 421 (w), 391 (vw), 382 (w) cm–1.
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 695 (31) [M+2]+, 694 (100) [M+1]+, 693 (64) [M]+, 324 (27), 105 (86) HRMS (C30H19F15NO): calcd 694.1222, found 694.1224.
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 8.29 (d, J = 8.1 Hz, 1H), 7.51–7.47 (m, 1H), 7.43–7.39 (m, 3H), 7.35–7.29 (m, 3H), 7.22–7.17 (m, 3H), 7.11–7.07 (m, 1H), 6.57 (d, J = 7.6 Hz, 1H), 5.13 (s, 2H), 2.19 (s, 3H). Impurities: spectrum contains cyclohexane (1.46 ppm) signal.
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -80.82 (t, J = 10.0 Hz), -113.49 (t, J = 13.6 Hz), [(-119.93)–(-120.54) (m)], [(-120.58)–(-120.89) (m)], [(-121.76)–(-122.24) (m)], [(-122.44)–(-122.96) (m)], [(-125.55)–(-126.52) (m)].
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 correlation spectroscopy (COSY)
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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/ktpizoytzmbwta-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 180.4 (t, J = 28.3 Hz), 149.5, 136.8, 134.4, 134.3, 130.6 (t, J = 1.7 Hz), 130.5 (+, CH), 130.1 (+, CH, 2C), 129.9 (+, CH), 128.4 (+, CH, 2C), 127.7 (+, CH), 126.8, 126.8 (+, CH), 125.3 (+, CH), 124.5 (+, CH), 123.9 (+, CH), 122.1 (t, J = 3.3 Hz, +, CH), 111.4 (t, J = 2.3 Hz), 111.3 (+, CH), 46.0 (–, CH2), 19.1 (+, CH3), C-atoms of the F-chain (7C) are not seen in the spectrum. Impurities: spectrum contains cyclohexane (27.1 ppm) signal.
DOI: 10.14272/ktpizoytzmbwta-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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/ktpizoytzmbwta-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(1-(2-methylbenzyl)-2-phenyl-1H-indol-3-yl)octan-1-one
title: InChI=1S/C30H18F15NO/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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/c1-16-9-5-6-12-18(16)15-46-20-14-8-7-13-19(20)21(22(46)17-10-3-2-4-11-17)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) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) correlation spectroscopy (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)
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n.2
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)
DOI: 10.14272/kirflfirampykm-uhfffaoysa-n/chmo0000593.1
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 = 8.11 (d, J = 8.1 Hz, 1H), 7.28–7.24 (m, 1H), 7.21–7.14 (m, 4H), 6.99–6.96 (m, 2H), 6.86–6.82 (m, 2H), 6.75–6.72 (m, 2H), 5.06 (s, 2H), 3.76 (s, 3H), 2.22 (s, 3H). For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-KIRFLFIRAM-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/flxhuvczudaltr-uhfffaoysa-n.1
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-1-(2-phenyl-1-(2-(trifluoromethyl)benzyl)-1H-indol-3-yl)octan-1-one
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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/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) 19F nuclear magnetic resonance spectroscopy (19F NMR) 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) infrared absorption spectroscopy (IR) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/flxhuvczudaltr-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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/flxhuvczudaltr-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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/flxhuvczudaltr-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/flxhuvczudaltr-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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/flxhuvczudaltr-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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/flxhuvczudaltr-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/flxhuvczudaltr-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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1666 (m), 1606 (w), 1585 (vw), 1520 (w), 1494 (vw), 1460 (w), 1449 (w), 1411 (s), 1367 (w), 1353 (w), 1336 (w), 1315 (s), 1292 (w), 1273 (w), 1232 (vs), 1198 (vs), 1167 (vs), 1149 (vs), 1140 (vs), 1130 (vs), 1120 (vs), 1112 (vs), 1051 (vs), 1037 (vs), 1004 (s), 986 (w), 955 (w), 931 (w), 918 (w), 884 (w), 871 (w), 843 (w), 829 (w), 806 (w), 785 (w), 765 (s), 756 (vs), 745 (vs), 721 (s), 711 (m), 698 (s), 690 (m), 667 (m), 653 (w), 643 (m), 633 (m), 612 (w), 596 (w), 585 (w), 568 (w), 554 (m), 530 (s), 510 (m), 477 (w), 456 (w), 448 (w), 442 (m), 425 (w), 397 (w), 377 (w) cm–1.
DOI: 10.14272/flxhuvczudaltr-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)20-17-11-5-7-13-19(17)49(21(20)15-8-2-1-3-9-15)14-16-10-4-6-12-18(16)24(33,34)35/h1-13H,14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, Chloroform-d [7.27 ppm], ppm) δ = 8.30 (d, J = 8.1 Hz, 1H), 7.71–7.69 (m, 1H), 7.51–7.47 (m, 1H), 7.44–7.42 (m, 5H), 7.36–7.30 (m, 3H), 7.20 (d, J = 8.2 Hz, 1H), 6.68 (d, J = 6.5 Hz, 1H), 5.41 (s, 2H). Impurities: spectrum contains grease (0.14 ppm, 0.90 ppm, 1.31 ppm), water (1.55 ppm) and ethyl acetate (2.07 ppm, 4.16 ppm) signals.