cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/omfhqpmdzxrdrm-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-9-5-6-13-21(18)17-46(22-14-8-7-12-20(22)16-15-19-10-3-2-4-11-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ =[(-80.73)–(-80.79) (m)], [(-110.42)–(-110.94) (m)], [(-120.26)–(-120.25) (m)], [(-120.43)–(-120.55) (m)], [(-121.84)–(-122.13) (m)], [(-122.45)–(-122.75) (m)], [(-126.05)–(-126.37) (m)].
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 676 (10) [M+1]+, 634 (7), 633 (9), 617 (27), 616 (100), 615 (18), 614 (14), 538 (7), 526 (6), 218 (12), 217 (9), 133 (27), 131 (5), 89 (64), 88 (5), 87 (27). HRMS (C26H16F15NO3): calcd 676.0963, found 676.0962.
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ =-81.12 (td, J = 11.5, 10.6, 2.9 Hz), -110.83 (td, J = 13.0, 3.5 Hz), [(-120.39)–(-120.54) (m)], [(-120.55)–(-120.85) (m)], [(-121.85)–(-122.38) (m)], [(-122.50)–(-123.09) (m)],[(-126.21)–(-126.81) (m)].
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 170.2, 157.9 (t, J = 25.0 Hz), 140.5 (t, J = 1.9 Hz), 135.2, 133.0 (+, CH), 129.7 (+, CH, 2C), 129.3 (t, J = 1.9 Hz, +, CH), 129.1 (+, CH), 128.9 (+, CH), 128.6 (+, CH, 2C), 128.3 (+, CH), 122.1 (d, J = 1.8 Hz), 89.4, 81.6, 54.9 (–, CH2), 52.3 (–, CH2), 20.5 (+, CH3). C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1748 (m), 1689 (s), 1598 (w), 1570 (vw), 1553 (vw), 1541 (vw), 1534 (vw), 1489 (w), 1452 (w), 1435 (w), 1408 (w), 1378 (w), 1360 (w), 1320 (w), 1203 (vs), 1145 (vs), 1112 (s), 1092 (m), 1078 (m), 1028 (s), 987 (w), 959 (m), 916 (w), 887 (w), 846 (w), 823 (w), 803 (w), 773 (m), 745 (s), 722 (m), 700 (s), 677 (m), 659 (m), 640 (m), 629 (m), 619 (m), 606 (m), 560 (m), 524 (m), 493 (w), 472 (w), 449 (w), 439 (w), 416 (w), 394 (w), 384 (w) cm–1.
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n.1
title: 3-(2-(N-benzyl-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/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/bfjbmpfrzobdqg-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H16F15NO3/c1-15(43)45-13-7-11-17-10-5-6-12-18(17)42(14-16-8-3-2-4-9-16)19(44)20(27,28)21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)41/h2-6,8-10,12H,13-14H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.40 (dd, J = 7.7, 1.6 Hz, 1H), 7.24–7.12 (m, 4H), 7.11–7.02 (m, 3H), 6.63 (dd, J = 8.0, 1.2 Hz, 1H), 5.46 (s, 1H), 4.80–4.66 (m, 2H), 4.23 (d, J = 14.0 Hz, 1H), 2.01 (s, 3H).
DOI: 10.14272/warcmthvipijft-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-propyloctanamide
title: InChI=1S/C25H16F15NO/c1-2-14-41(17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15)18(42)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h3-11H,2,14H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C25H16F15NO/c1-2-14-41(17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15)18(42)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h3-11H,2,14H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/warcmthvipijft-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C25H16F15NO/c1-2-14-41(17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15)18(42)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)25(38,39)40/h3-11H,2,14H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) All signals (16H) seen in the spectra, but not possible to isolate the product from the starting material. The purity of the product according to NMR is 72%. For clean spectra and full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-WARCMTHVIP-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n.2
title: 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(4-methylbenzyl)-N-(2-(phenylethynyl)phenyl)octanamide
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.60 (dd, J = 7.7, 1.5 Hz, 1H), 7.51–7.44 (m, 2H), 7.40–7.31 (m, 4H), 7.20 (td, J = 7.8, 1.6 Hz, 1H), 7.05 (s, 4H), 6.79–6.73 (m, 1H), 5.60 (d, J = 13.9 Hz, 1H), 4.32 (d, J = 14.0 Hz, 1H), 2.30 (s, 3H). For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-BLSONMKAHH-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/rpxbxbspfpvzaq-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(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-126.75)–(-125.94) (m)], [(-123.09)–(-122.47) (m)], [(-122.09)–(-121.98) (m)], [(-120.67)–(-120.42) (m)], [(-120.41)–(-120.16) (m)], [(-111.26)–(-110.12) (m)], [(-81.10)–(-80.66) (m)], -59.46 (s).
DOI: 10.14272/rpxbxbspfpvzaq-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(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.60 (dt, J = 7.9, 1.9 Hz, 2H), 7.55–7.51 (m, 2H), 7.51–7.42 (m, 2H), 7.41–7.35 (m, 4H), 7.32 (td, J = 7.7, 1.2 Hz, 1H), 7.14 (td, J = 7.8, 1.6 Hz, 1H), 6.77 (d, J = 7.9 Hz, 1H), 5.90 (d, J = 15.1 Hz, 1H), 4.71 (d, J = 15.1 Hz, 1H).
DOI: 10.14272/rpxbxbspfpvzaq-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(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 158.9 (t, J = 25.1 Hz), 139.7, 133.8, 132.8 (+, CH), 132.1 (+, CH), 131.8 (+, CH, 2C), 131.4 (+, CH), 129.2 (+, CH), 129.2 (+, CH), 129.2 (q, J = 30.1 Hz, +, CH), 128.9 (+, CH), 128.7 (+, CH), 128.7 (+, CH, 2C), 128.3 (+, CH), 126.2 (q, J = 5.5 Hz, +, CH),124.1 (q, J = 274.3 Hz), 123.5, 122.4, 95.8, 84.4, 50.3 (q, J = 2.9 Hz, –, CH2). C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/rpxbxbspfpvzaq-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(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

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

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1691 (s), 1497 (w), 1482 (w), 1452 (w), 1405 (vw), 1364 (w), 1313 (s), 1237 (vs), 1203 (vs), 1169 (vs), 1145 (vs), 1123 (vs), 1061 (m), 1040 (s), 984 (vw), 963 (w), 892 (vw), 875 (vw), 802 (vw), 766 (m), 755 (vs), 735 (m), 722 (w), 711 (w), 701 (w), 690 (m), 677 (w), 654 (m), 642 (w), 623 (w), 598 (w), 585 (w), 557 (w), 527 (w), 518 (w), 407 (vw) cm–1.
DOI: 10.14272/rpxbxbspfpvzaq-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(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 749 (23) [M+2]+, 748 (72) [M+1]+, 747 (36) [M]+, 602 (44), 159 (100). HRMS (C30H16F18NO): calcd 748.0939, found 748.0939.
DOI: 10.14272/rpxbxbspfpvzaq-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(16-19-11-4-6-12-20(19)24(33,34)35)21-13-7-5-10-18(21)15-14-17-8-2-1-3-9-17/h1-13H,16H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.61 (dd, J = 7.7, 1.5 Hz, 1H), 7.52–7.46 (m, 2H), 7.40–7.32 (m, 4H), 7.28–7.23 (m, 3H), 7.21 (dd, J = 7.9, 1.6 Hz, 1H), 7.19–7.16 (m, 2H), 6.76 (dd, J = 8.0, 1.2 Hz, 1H), 5.65 (d, J = 14.0 Hz, 1H), 4.37 (d, J = 14.0 Hz, 1H).
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 158.3 (t, J = 25.0 Hz), 140.3, 135.2, 132.8 (+, CH), 131.8 (+, CH, 2C), 129.8 (+, CH, 2C), 129.3 (+, CH), 129.1 (+, CH), 129.0 (+, CH), 128.7 (+, CH, 2C), 128.7 (+, CH), 128.6 (+, CH, 2C), 128.3 (+, CH), 123.3, 122.5, 95.7, 84.6, 55.0 (–, CH2). C-atoms of the F-chain (7C) are not visible.
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.45)–(-80.98) (m)], [(-110.64)–(-111.18) (m)], [(-120.38)–(-120.42) (m)], [(-120.53)–(-120.62) (m)], [(-121.91)–(-122.36) (m)], [(-122.54)–(-123.19) (m)], [(-125.97)–(-126.81) (m)].
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n.1
title: N-benzyl-2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-N-(2-(phenylethynyl)phenyl)octanamide
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2). 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) infrared absorption spectroscopy (IR) X-ray diffraction (XRD) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 681 (13) [M+2]+, 680 (45) [M+1]+, 679 (34) [M]+, 678 (27), 177 (12), 133 (46), 89 (100), 87 (41). HRMS (C29H16F15NO): calcd 680.1065, found 680.1067.
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1680 (s), 1672 (s), 1594 (vw), 1496 (w), 1482 (w), 1452 (w), 1441 (w), 1434 (w), 1417 (w), 1367 (w), 1330 (w), 1320 (w), 1298 (vw), 1235 (m), 1197 (vs), 1179 (s), 1145 (vs), 1132 (vs), 1102 (s), 1078 (w), 1069 (w), 1043 (w), 1024 (m), 994 (vw), 986 (vw), 967 (m), 953 (w), 916 (w), 884 (vw), 874 (vw), 854 (vw), 839 (vw), 819 (vw), 803 (vw), 781 (vw), 766 (w), 754 (s), 730 (s), 714 (w), 697 (s), 688 (m), 673 (s), 654 (m), 643 (m), 619 (w), 602 (w), 577 (m), 552 (s), 520 (vs), 479 (m), 466 (w), 448 (m), 422 (vw), 404 (w), 384 (w) cm–1.
DOI: 10.14272/nhzmgcsfzozgjl-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C29H16F15NO/c30-23(31,24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)44)22(46)45(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = [(-80.27)–(-81.23) (m)], [(-110.26)–(-111.19) (m)], [(-120.28)–(-120.45) (m)], [(-120.52)–(-120.83) (m)], [(-122.02)–(-122.19) (m)], [(-122.54)7–(-123.18) (m)], [(-126.19)–(-126.70) (m)].
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0001148
title: 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC)
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 695 (14) [M+2]+, 694 (46) [M+1]+, 693 (36) [M]+, 692 (25), 602 (25), 296 (11), 294 (12), 205 (17), 204 (11), 89 (100), 87 (43). HRMS (C30H18F15NO): calcd 694.1222, found 694.1220.
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/blsonmkahhanbl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H18F15NO/c1-18-11-13-20(14-12-18)17-46(22-10-6-5-9-21(22)16-15-19-7-3-2-4-8-19)23(47)24(31,32)25(33,34)26(35,36)27(37,38)28(39,40)29(41,42)30(43,44)45/h2-14H,17H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.60 (dd, J = 7.7, 1.5 Hz, 1H), 7.51–7.46 (m, 2H), 7.39–7.32 (m, 4H), 7.21 (td, J = 7.8, 1.6 Hz, 1H), 7.05 (s, 4H), 6.76 (dd, J = 7.9, 1.2 Hz, 1H), 5.60 (d, J = 14.0 Hz, 1H), 4.32 (d, J = 14.0 Hz, 1H), 2.30 (s, 3H).