cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R) :13C NMR (100 MHz, CDCl3, ppm) δ = 23.2 (s, CH3), 35.3 (t, J = 20.6 Hz, CF2CH2), 70.4–70.6 (m, CF2CH2CH), 71.5–71.7 (m, CF2CH2CHCH2), 103.9 (CHO2), 128.5 or 128.6 (CH), 129.2 or 129.3 (CH), 129.4 (CH), 129.4 (CH), 129.6 (CH), 130.0 (CH), 130.2 or 130.4 (CH), 130.4 or 130.7 (CH), 130.9 or 131.2 (CH), 131.2 (CH), 140.9 (Cq), 141.6 (Cq), 142.0 (Cq), 142.6 (Cq), 148.8 (Cq), 149.0 (Cq), 149.2 (Cq), 153.4 (Cq). Missing signals (8C, CF2 and CF3).Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R) :13C NMR (100 MHz, CDCl3, ppm) δ = 23.2 (s, CH3), 35.3 (t, J = 20.6 Hz, CF2CH2), 70.6–70.7 (m, CF2CH2CHCH2), 71.2–71.4 (m, CF2CH2CH), 105.3 (CHO2), 128.5 or 128.6 (CH), 129.2 or 129.3 (CH), 129.4 (CH), 129.4 (CH), 129.6 (CH), 130.0 (CH), 130.2 or 130.4 (CH), 130.4 or 130.7 (CH), 130.9 or 131.2 (CH), 131.2 (CH), 140.9 (Cq), 141.6 (Cq), 142.0 (Cq), 142.6 (Cq), 148.8 (Cq), 149.0 (Cq), 149.2 (Cq), 153.4 (Cq). Missing signals (8C, CF2 and CF3).
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R) :1H NMR (400 MHz, CDCl3, ppm) δ = 2.65–2.92 (m, 2H, CF2CH2), 3.01 (s, 3H, CH3), 3.98 (t, J = 7.8 Hz, 1H, CF2CH2CHCH), 4.72 (t, J = 7.5 Hz, 1H, CF2CH2CHCH), 5.10 (p, J = 6.4 Hz, 1H, CF2CH2CH), 6.51 (s, 1H, CHO2), 7.62–7.74 (m, 2H, HAr), 7.74–7.87 (m, 2H, HAr), 7.96–8.08 (m, 2H, HAr), 8.08–8.23 (m, 2H, HAr), 8.27 (d, J = 14.8 Hz, 1H, HAlkene) or 8.30 (d, J = 15.1 Hz, 1H, HAlkene), 8.57 (d, J = 15.1 Hz, 1H, HAlkene) or 8.61 (d, J = 15.1 Hz, 1H, HAlkene). Impurities: 1.61 ppm (water), 1.25 and 0.84 ppm (grease). Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R) :1H NMR (400 MHz, CDCl3, ppm) δ = 2.39–63 (m, 2H, CF2CH2), 3.01 (s, 3H, CH3), 4.29 (t, J = 7.7 Hz, 1H, CF2CH2CHCH), 4.49 (t, J = 7.6 Hz, 1H, CF2CH2CHCH), 4.79 (p, J = 7.1 Hz, 1H, CF2CH2CH), 6.33 (s, 1H, CHO2), 7.62–7.74 (m, 2H, HAr), 7.74–7.87 (m, 2H, HAr), 7.96–8.08 (m, 2H, HAr), 8.08–8.23 (m, 2H, HAr), 8.27 (d, J = 14.8 Hz, 1H, HAlkene) or 8.30 (d, J = 15.1 Hz, 1H, HAlkene), 8.57 (d, J = 15.1 Hz, 1H, HAlkene) or 8.61 (d, J = 15.1 Hz, 1H, HAlkene). Impurities: 1.61 ppm (water), 1.25 and 0.84 ppm (grease).
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 805 (13) [M+3H]+, 804 (50) [M+2H]+, 803 (100) [M+H]+, 801 (11), 328 (11), 327 (38), 309 (18), 300 (15), 299 (54), 298 (56), 297 (51), 285 (14), 284 (16), 283 (17), 169 (22). HRMS–FAB (m/z): [M + H]+ calcd for C31H20O2N4F17 803.1309; found 803.1309.
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) Analysis of diastereoisomer 1 (couple R,R/S,S and R,S/S,R) : 19F NMR (377 MHz, CDCl3, ppm) δ = -80.73 (t, J = 10.2 Hz, CF3), -111.91 – -112.15 or -112.15 – -112.62 (m, CF2), -121.33 – -121.71 (m, CF2), -121.71 – -122.08 (m, 2 x CF2), -122.49 – -122.83 (m, CF2), -123.02 – -123.25 or -123.25 – -123.62 (m, CF2), -125.82 – -126.41 (m, CF2).Analysis of diastereoisomer 2 (couple R,R/S,S and R,S/S,R) : 19F NMR (377 MHz, CDCl3, ppm) δ = -80.73 (t, J = 10.2 Hz, CF3), -111.91 – -112.15 or -112.15 – -112.62 (m, CF2), -121.33 – -121.71 (m, CF2), -121.71 – -122.08 (m, 2 x CF2), -122.49 – -122.83 (m, CF2), -123.02 – -123.25 or -123.25 – -123.62 (m, CF2), -125.82 – -126.41 (m, CF2).
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 379, 282 nm.
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1550, 1486, 1434, 1404, 1371, 1363, 1332, 1272, 1239, 1197, 1146, 1133, 1118, 1101, 1079, 1055, 1018, 1003, 966, 915, 861, 840, 806, 781, 756, 730, 705, 673, 633, 611, 581, 572, 558, 540, 530, 503, 487, 475, 455, 443, 422, 380 cm–1.
DOI: 10.14272/dbnvvgcbndlojc-zhacjkmwsa-n.1
title: (E)-2-(4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl)-3-(2-(3-methylquinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+

description: This dataset contains experimental data from a sample (InChI=1S/C31H19F17N4O2/c1-14-16(50-18-7-3-2-6-17(18)49-14)10-11-21-22(52-20-9-5-4-8-19(20)51-21)23-53-13-15(54-23)12-24(32,33)25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48/h2-11,15,23H,12-13H2,1H3/b11-10+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 19F nuclear magnetic resonance spectroscopy (19F NMR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R): 19F NMR (377 MHz, CDCl3, ppm) δ = -80.73 (t, J = 10.1 Hz, CF3), -111.97 – -112.14 or -112.20 – -112.45 (m, CF2), -121.16 – -121.73 (m, CF2), -121.73 – -122.28 (m, 2 x CF2), -122.47 – -122.84 (m, CF2), -123.12 – -123.58 (m, CF2), -125.55 – -126.94 (m, CF2).Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R): 19F NMR (377 MHz, CDCl3, ppm) δ = -80.73 (t, J = 10.1 Hz, CF3), -111.97 – -112.14 or -112.20 – -112.45 (m, CF2), -121.16 – -121.73 (m, CF2), -121.73 – -122.28 (m, 2 x CF2), -122.47 – -122.84 (m, CF2), -123.12 – -123.58 (m, CF2), -125.55 – -126.94 (m, CF2).
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 369, 295, 263, 218 nm.
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n.1
title: (E)-3-(2-(3-(4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: This dataset contains experimental data from a sample (InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R):1H NMR (400 MHz, CDCl3, ppm) δ = 2.61–3.14 (m, 2H, CF2CH2), 3.98 (dd, J = 8.7 Hz, J = 6.9 Hz, 1H, CF2CH2CHCH), 4.70 (dd, J = 8.6 Hz, J = 6.2 Hz, 1H, CF2CH2CHCH), 5.08 (p, J = 6.5 Hz, 1H, CF2CH2CH), 6.51 (s, 1H, CHO2), 7.71–7.88 (m, 3H, HAr), 7.88–7.97 (m, 1H, HAr), 8.05–8.18 (m, 2H, HAr), 8.20– 8.28 (m, 2H, HAr), 8.77 (d, J = 15.1 Hz, 1H, HAlkene) or 8.80 (d, J = 15.2 Hz, 1H, HAlkene), 9.15 (d, J = 15.2 Hz, 1H, HAlkene), 10.42 (s, 1H, CHO). Impurities: 1.61 ppm (water), 1.25 and 0.88 ppm (grease). Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R): 1H NMR (400 MHz, CDCl3, ppm) δ = 2.40–2.61 (m, 2H, CF2CH2), 4.27 (t, J = 7.7 Hz, 1H, CF2CH2CHCH), 4.49 (t, J = 7.5 Hz, 1H, CF2CH2CHCH), 4.79 (p, J = 7.2 Hz, 1H, CF2CH2CH), 6.34 (s, 1H, CHO2), 7.71–7.88 (m, 3H, HAr), 7.88–7.97 (m, 1H, HAr), 8.05–8.18 (m, 2H, HAr), 8.20–8.28 (m, 2H, HAr), 8.77 (d, J = 15.1 Hz, 1H, HAlkene) or 8.80 (d, J = 15.2 Hz, 1H, HAlkene), 9.15 (d, J = 15.2 Hz, 1H, HAlkene), 10.42 (s, 1H, CHO). Impurities: 1.61 ppm (water), 1.25 and 0.88 ppm (grease).
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 818 (53) [M+2H]+, 817 (100) [M+H]+, 313 (46), 295 (55), 285 (51), 284 (49), 283 (80), 129 (54). HRMS–FAB (m/z): [M + H]+ calcd for C31H18O3N4F17 817.1102; found 817.1103.
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1701, 1543, 1524, 1485, 1404, 1363, 1329, 1292, 1245, 1201, 1147, 1133, 1115, 1079, 1023, 1010, 973, 916, 877, 863, 834, 805, 792, 782, 758, 722, 703, 659, 616, 603, 557, 541, 526, 499, 472, 450, 441, 418, 390, 381 cm–1.
DOI: 10.14272/qvghofcxdaflbk-mdzdmxlpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C31H17F17N4O3/c32-24(33,25(34,35)26(36,37)27(38,39)28(40,41)29(42,43)30(44,45)31(46,47)48)11-14-13-54-23(55-14)22-20(50-17-7-3-4-8-18(17)52-22)10-9-19-21(12-53)51-16-6-2-1-5-15(16)49-19/h1-10,12,14,23H,11,13H2/b10-9+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R):13C NMR (100 MHz, CDCl3, ppm) δ = 35.3 (t, J = 20.6 Hz, CF2CH2), 70.4–70.5 (m, CF2CH2CH), 71.3–71.8 (m, CF2CH2CHCH2), 103.8 (CHO2), 129.3 or 129.4 (CH), 129.5 or 129.6 (CH), 129.8 (CH), 129.8 or 130.2 (CH), 130.2 or 130.3 (CH), 130.5 (CH), 131.0 (CH), 131.1 or 131.2 (CH), 132.5 or 132.8 (CH), 133.3 or 133.4 (CH), 141.0 (Cq), 141.6 (Cq), 142.7 (Cq), 143.3 or 143.4 (Cq), 144.5 (Cq), 148.7 (Cq), 148.8 or 148.9 (Cq), 149.2 (Cq), 193.9 (CHO). Missing signals (8C, CF2 and CF3). Impurity: 29.9 ppm.Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R):13C NMR (100 MHz, CDCl3, ppm) δ = 35.3 (t, J = 20.6 Hz, CF2CH2), 70.5–70.6 (m, CF2CH2CHCH2), 71.1–71.3 (m, CF2CH2CH), 105.1 (CHO2), 129.3 or 129.4 (CH), 129.5 or 129.6 (CH), 129.8 (CH), 129.8 or 130.2 (CH), 130.2 or 130.3 (CH), 130.5 (CH), 131.0 (CH), 131.1 or 131.2 (CH), 132.5 or 132.8 (CH), 133.3 or 133.4 (CH), 141.0 (Cq), 141.6 (Cq), 142.7 (Cq), 143.3 or 143.4 (Cq), 144.5 (Cq), 148.7 (Cq), 148.8 or 148.9 (Cq), 149.2 (Cq), 193.9 (CHO). Missing signals (8C, CF2 and CF3). Impurity: 29.9 ppm.
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n.1
title: 2-(4-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl)-1,3-dioxolan-2-yl)-3-((E)-2-(3-((E)-2-(3-methylquinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: This dataset contains experimental data from a sample (InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR) 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) ultraviolet-visible spectrophotometry (UV-VIS) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 958 (47) [M+2H]+, 957 (78) [M+H]+, 323 (54), 321 (67), 310 (45), 309 (100), 297 (44), 169 (57), 143 (40). HRMS–FAB (m/z): [M + H]+ calcd for C41H26O2N6F17 957.1840; found 957.1843.
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (emission, CH2Cl2 [18 µmol/L], 21 °C), λmax = 475, 451 nm.
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 384 (4.51), 352 (4.49), 288 (4.61) nm.
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R):13C NMR (100 MHz, CDCl3, ppm) δ = 23.3 (CH3), 35.2 (t, J = 21.8 Hz, CF2CH2), 70.4–70.5 (m, CF2CH2CH), 71.4–71.8 (m, CF2CH2CHCH2), 103.8 (CHO2), 128.6 (CH), 129.2 or 129.5 (CH), 129.4 (CH), 129.5 (m, 3C, CH), 129.5 (CH), 129.6 or 129.7 (CH), 130.0 (CH), 130.4 (CH),130.4 or 130.4 or 130.5 or 130.6 (2C, CH), 131.0 or 131.0 or 131.2 or 131.2 (2C, CH), 131.6 or 131.7 or 131.8 or 131.9 (2C, CH), 141.0 (Cq), 141.7 (Cq), 142.0 (Cq), 142.3 (2C, Cq), 142.7 (Cq), 148.6–149.3 (m, 5 Cq), 153.4 (Cq). Missing signal (8C, CF2 and CF3).Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R):13C NMR (100 MHz, CDCl3, ppm) δ = 23.3 (CH3), 35.2 (t, J = 21.8 Hz, CF2CH2), 70.5–70.7 (m, CF2CH2CHCH2), 71.1–71.4 (m, CF2CH2CH), 105.1 (CHO2), 128.6 (CH), 129.2 or 129.5 (CH), 129.4 (CH), 129.5 (3C, CH), 129.5 (CH), 129.6 or 129.7 (CH), 130.0 (CH), 130.4 (CH) ,130.4 or 130.4 or 130.5 or 130.6 (2 CH), 131.0 or 131.0 or 131.2 or 131.2 (2C, CH), 131.6 or 131.7 or 131.8 or 131.9 (2C, CH), 141.0 (Cq), 141.7 (Cq), 142.0 (Cq), 142.3 (2 Cq), 142.7 (Cq), 148.6–149.3 (m, 5 Cq), 153.4 (Cq). Missing signal (8C, CF2 and CF3).
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C41H25F17N6O2/c1-20-22(60-24-9-3-2-8-23(24)59-20)14-15-29-30(62-26-11-5-4-10-25(26)61-29)16-17-31-32(64-28-13-7-6-12-27(28)63-31)33-65-19-21(66-33)18-34(42,43)35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58/h2-17,21,33H,18-19H2,1H3/b15-14+,17-16+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) Analysis of diastereoisomer 1 (couple R,R/S,S or R,S/S,R):1H NMR (400 MHz, CDCl3, ppm) δ = 2.66–2.91 (m, 2H, CF2CH2), 3.03 (s, 3H, CH3), 3.95 (dd, J = 8.6 Hz, J = 6.9 Hz, 1H, CF2CH2CHCH), 4.70 (dd, J = 8.6 Hz, J = 6.2 Hz, 1H, CF2CH2CHCH), 5.09 (p, J = 6.5 Hz, 1H, CF2CH2CH), 6.54 (s, 1H, CHO2), 7.69–7.88 (m, 6H, HAr), 7.95–8.10 (m, 2H, HAr), 8.10–8.24 (m, 4H, HAr), 8.45 (d, J = 14.8 Hz, 1H, HAlkene), 8.61–8.84 (m, 3H, HAlkene). Impurities: 2.74 ppm, 1.70 ppm (water), 1.25 and 0.84 ppm (grease).Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R):1H NMR (400 MHz, CDCl3, ppm) δ = 2.36–2.58 (m, 2H, CF2CH2), 3.03 (s, 3H, CH3), 4.28 (t, J = 7.7 Hz, 1H, CF2CH2CHCH), 4.47 (t, J = 7.5 Hz, 1H, CF2CH2CHCH), 4.78 (p, J = 6.2 Hz, 1H, CF2CH2CH), 6.37 (s, 1H, CHO2), 7.69–7.88 (m, 6H, HAr), 7.95–8.10 (m, 2H, HAr), 8.10–8.24 (m, 4H, HAr), 8.45 (d, J = 14.8 Hz, 1H, HAlkene), 8.61–8.84 (m, 3H, HAlkene). Impurities: 2.74 ppm, 1.70 ppm (water), 1.25 and 0.84 ppm (grease).