cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F 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 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), -111.89 – -112.16 or -112.15 – -112.48 (m, CF2), -121.37 – -121.69 (m, CF2), -121.69 – -122.05 (m, 2 x CF2), -122.50 – -122.81 (m, CF2), -123.04 – -123.26 or -123.26 – -123.56 (m, CF2), -125.81 – -126.29 (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), -111.89 – -112.16 or -112.15 – -112.48 (m, CF2), -121.37 – -121.69 (m, CF2), -121.69 – -122.05 (m, 2 x CF2), -122.50 – -122.81 (m, CF2), -123.04 – -123.26 or -123.26 – -123.56 (m, CF2), -125.81 – -126.29 (m, CF2).
DOI: 10.14272/pjsxbwdvighoez-jlxbfwjwsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
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 infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058, 2891, 1609, 1541, 1519, 1485, 1436, 1405, 1364, 1329, 1286, 1235, 1200, 1145, 1129, 1077, 1020, 1009, 966, 919, 899, 875, 849, 827, 788, 754, 734, 722, 704, 654, 611, 582, 555, 543, 528, 516, 476, 443, 402, 388 cm–1.
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

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 = 2.33–3.25 (m, 2H, CF2CH2), 3.96 (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), 6.55 (s, 1H, CHO2), 7.69–7.90 (m, 5H, HAr), 7.91–8.00 (m, 1H, HAr), 8.01–8.29 (m, 6H, HAr), 8.64–8.78 (m, 2H, HAlkene), 8.90 (d, J = 15.0 Hz, 1H, HAlkene), 9.22 (d, J = 14.9 Hz, 1H, HAlkene), 10.42 (s, 1H, CHO). Impurities : 5.31 ppm (methylene chloride), 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 = 2.33–3.25 (m, 2H, CF2CH2), 4.28 (t, J = 7.7 Hz, 1H, CF2CH2CHCH), 4.48 (t, J = 7.5 Hz, 1H, CF2CH2CHCH), 4.73–4.84 (m, 1H, CF2CH2CH), 6.37 (s, 1H, CHO2), 7.69–7.90 (m, 5H, HAr), 7.91–8.00 (m, 1H, HAr), 8.01–8.29 (m, 6H, HAr), 8.64–8.78 (m, 2H, HAlkene), 8.90 (d, J = 15.0 Hz, 1H, HAlkene), 9.22 (d, J = 14.9 Hz, 1H, HAlkene), 10.42 (s, 1H, CHO). Impurities: 5.31 ppm (methylene chloride), 1.25 and 0.84 ppm (grease).
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 973 (11) [M+3H]+, 972 (27) [M+2H]+, 971 (49) [M+H]+, 577 (40), 461 (54), 449 (85), 437 (74), 333 (49), 321 (100), 309 (96), 297 (74), 283 (86), 129 (69), 107 (63), 91 (69), 90 (58), 89 (77). HRMS–FAB (m/z): [M + H]+ calcd for C41H24O3N6F17 971.1633; found 971.1634.
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

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 = 10.2 Hz, CF3), -111.96 – -112.17 or -112.19 – -112.56 (m, CF2), -121.26 – -121.71 (m, CF2), -121.71 – -122.12 (m, 2 x CF2), -122.47 – -122.86 (m, CF2), -122.98 – -123.25 or -123.25 – -123.59 (m, CF2), -125.84 – -126.42 (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 = 10.2 Hz, CF3), -111.96 – -112.17 or -112.19 – -112.56 (m, CF2), -121.26 – -121.71 (m, CF2), -121.71 – -122.12 (m, 2 x CF2), -122.47 – -122.86 (m, CF2), -122.98 – -123.25 or -123.25 – -123.59 (m, CF2), -125.84 – -126.42 (m, CF2).
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1700, 1606, 1547, 1524, 1483, 1398, 1380, 1364, 1329, 1237, 1197, 1150, 1132, 1119, 1079, 1021, 1010, 999, 976, 969, 921, 907, 863, 841, 778, 762, 755, 731, 724, 704, 654, 630, 611, 603, 558, 540, 530, 517, 473, 466, 442, 429, 416, 407, 398, 385 cm–1.
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

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 = 35.2 (t, J = 21.1 Hz, CF2CH2), 70.4–70.6 (m, CF2CH2CH), 71.4–71.6 (m, CF2CH2CHCH2), 103.8 (CHO2), 129.0–129.9 (4C, m, CH), 130.0–130.8 (4C, m, CH), 131.0 (CH), 131.1 or 131.2 (CH), 131.4 (CH), 131.6 (CH), 132.4 (CH), 132.5 (CH), 133.5 (2C, CH), 140.9 (Cq), 141.6 (Cq), 142.3 (Cq), 142.4 (Cq), 142.6 (Cq), 143.4 (Cq), 144.5 (Cq), 148.4–149.0 (4C, m, Cq), 149.3 (Cq), 193.9 (CHO). 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 = 35.2 (t, J = 21.1 Hz, CF2CH2), 70.6–70.7 (m, CF2CH2CH), 71.2–71.4 (m, CF2CH2CHCH2), 105.0 (CHO2), 129.0–129.9 (4C, m, CH), 130.0–130.8 (4C, m, CH), 131.0 (CH), 131.1 or 131.2 (CH), 131.4 (CH), 131.6 (CH), 132.4 (CH), 132.5 (CH), 133.5 (2C, CH), 140.9 (Cq), 141.6 (Cq), 142.3 (Cq), 142.4 (Cq), 142.6 (Cq), 143.4 (Cq), 144.5 (Cq), 148.4–149.0 (4C, m, Cq), 149.3 (Cq), 193.9 (CHO). Missing Signal (8C, CF2 and CF3).
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 384, 298, 268 nm.
DOI: 10.14272/mkibbhsndasggi-zbmvrhcnsa-n.1
title: 3-((E)-2-(3-((E)-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)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+

description: This dataset contains experimental data from a sample (InChI=1S/C41H23F17N6O3/c42-34(43,35(44,45)36(46,47)37(48,49)38(50,51)39(52,53)40(54,55)41(56,57)58)17-20-19-66-33(67-20)32-30(62-25-11-5-6-12-26(25)64-32)16-15-28-27(59-21-7-1-2-8-22(21)60-28)13-14-29-31(18-65)63-24-10-4-3-9-23(24)61-29/h1-16,18,20,33H,17,19H2/b14-13+,16-15+). The datasets from the following experiments are available: mass spectrometry (MS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n.1
title: 3-((E)-2-(3-((E)-2-(3-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)quinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: This dataset contains experimental data from a sample (InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -80.74 (t, J = 9.9 Hz, CF3), -112.88 – -113.57 (m, CF2), -121.35 – -121.73 (m, CF2), -121.72 – -122.10 (m, 2 x CF2), -122.47 – -122.93 (m, CF2), -123.17 – -123.62 (m, CF2), -125.89 – -126.46 (m, CF2).
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 943 (10), 931 (14) [M+3H]+, 930 (39) [M+2H]+, 929 (64) [M+H]+, 465 (45), 461 (46), 453 (41), 449 (40), 437 (44), 337 (60), 335 (42), 334 (48), 333 (46), 325 (74), 323 (52), 322 (55), 321 (100), 320 (53), 313 (48), 311 (44), 310 (43), 309 (91), 308 (66), 307 (72), 299 (44), 297 (78), 296 (72), 295 (50), 284 (62), 283 (77), 271 (46), 181 (54), 169 (57), 168 (50), 153 (44), 129 (43), 102 (50), 90 (43). HRMS–FAB (m/z): [M + H]+ calcd for C39H22O2N6F17, 929.1527; found, 929.1530.
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 Hz, CDCl3 [77.0 ppm], ppm) δ = 31.0 (t, J = 21.7 Hz, CH2CH2O), 58.9 (t, J = 3.6 Hz, CH2O), 127.1 (CH), 127.5 (CH), 129.2 (CH), 129.4 (CH), 129.6 (CH), 129.8 (CH), 129.9 (CH), 130.2 (CH), 130.3 (CH), 130.5 (CH), 130.6 (CH), 130.9 (CH), 131.0 (CH), 131.4 (CH), 132.4 (CH), 133.4 (CH), 139.5 (Cq), 140.3 (Cq), 141.6 (Cq), 142.4 (2C, Cq), 142.9 (Cq), 143.4 (Cq), 144.5 (Cq), 148.6 (Cq), 148.7 (Cq), 148.7 (Cq), 155.1 (Cq), 193.8 (CHO). Missing signals (8C , CF2 and CF3) due to C-F coupling.
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 392, 313, 246 nm.
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061, 1701, 1623, 1606, 1577, 1555, 1524, 1482, 1422, 1391, 1370, 1344, 1326, 1299, 1238, 1200, 1146, 1129, 1116, 1079, 1057, 1040, 1007, 976, 959, 919, 902, 878, 864, 850, 806, 756, 727, 705, 684, 650, 622, 605 cm–1.
DOI: 10.14272/bviouvoosltmgz-zbmvrhcnsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C39H21F17N6O2/c40-32(41,33(42,43)34(44,45)35(46,47)36(48,49)37(50,51)38(52,53)39(54,55)56)17-18-64-31-29(60-24-11-5-6-12-25(24)62-31)16-15-27-26(57-20-7-1-2-8-21(20)58-27)13-14-28-30(19-63)61-23-10-4-3-9-22(23)59-28/h1-16,19H,17-18H2/b14-13+,16-15+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.62–2.99 (m, 2H, OCH2CH2), 4.93 (t, J = 6.8 Hz, 2H, OCH2), 7.56–7.64 (m, 1H, HAr), 7.64–7.71 (m, 1H, HAr), 7.71–7.80 (m, 2H, HAr), 7.80–7.89 (m, 2H, HAr), 7.89–8.01 (m, 1H, HAr), 8.04–8.14 (m, 2H, HAr), 8.14–8.30 (m, 3H, HAr), 8.48 (d, J = 15.3 Hz, 1H, HAlkene), 8.76 (d, J = 15.3 Hz, 1H, HAlkene), 8.85 (d, J = 15.0 Hz, 1H, HAlkene), 9.19 (d, J = 15.0 Hz, 1H, HAlkene), 10.41 (s, 1H, CHO).
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for mass spectrometry (MS) MS (FAB m/z, Matrix: 3-NBA): 763 (11) [M+3H]+, 762 (45) [M+2H]+, 761 (100) [M+H]+, 760 (11) [M]+, 315 (11), 297 (11), 182 (13), 169 (20). HRMS–FAB (m/z): [M+H]+ calcd for C29H18O1N4F17, 761.1204; found, 761.1206.
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.84 (tt, J = 18.5 Hz, J = 6.7 Hz, 2H, CH2), 2.98 (s, 3H, CH3), 4.94 (t, J = 6.6 Hz, 2H, CH2), 7.62 (ddd, J = 8.4 Hz, J = 7.0 Hz, J = 1.6 Hz, 1H, HAr), 7.67 (dd, J = 8.2 Hz, J = 1.6 Hz, 1H, HAr), 7.69–7.75 (m, 2H, HAr), 7.84 (dd, J = 8.2 Hz, J = 1.5 Hz, 1H, HAr), 7.97–8.03 (m, 1H, HAr), 8.05–8.15 (m, 2H, HAr), 8.41 (d, J = 15.4 Hz, 1H, HAlkene), 8.45 (d, J = 15.4 Hz, 1H, HAlkene). Impurities: traces of methylene chloride (5.30 ppm), water (1.55 ppm) and grease (1.18 ppm).
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1574, 1557, 1494, 1487, 1421, 1392, 1384, 1368, 1354, 1334, 1312, 1276, 1239, 1197, 1145, 1118, 1086, 1060, 1007, 976, 965, 931, 915, 867, 854, 820, 803, 761, 741, 728, 703, 681, 659, 620, 609, 578, 560, 544, 521, 509, 487, 475, 465, 445, 425, 399, 381 cm–1.
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 389 (4.61), 273 (4.50) nm.
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n.1
title: (E)-2-((3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy)-3-(2-(3-methylquinoxalin-2-yl)vinyl)quinoxaline
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: This dataset contains experimental data from a sample (InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR) 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) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 23.2 (CH3), 31.0 (t, J = 21.6 Hz, OCH2CH2), 58.8 (t, J = 4.7 Hz, OCH2), 127.1 (CH), 127.5 (CH), 128.5 (CH), 129.2 (CH), 129.4 (CH), 129.5 (CH), 129.5 (CH), 130.0 (CH), 130.4 (CH), 131.2 (CH), 139.5 (Cq), 140.2 (Cq), 141.7 (Cq), 142.0 (Cq), 142.9 (Cq), 149.1 (Cq), 153.3 (Cq), 155.1 (Cq). Signal missing (8C , CF2 and CF3) due to C-F coupling.
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/llummibmircyod-zhacjkmwsa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H17F17N4O/c1-14-15(48-17-7-3-2-6-16(17)47-14)10-11-20-21(50-19-9-5-4-8-18(19)49-20)51-13-12-22(30,31)23(32,33)24(34,35)25(36,37)26(38,39)27(40,41)28(42,43)29(44,45)46/h2-11H,12-13H2,1H3/b11-10+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -80.74 (t, J = 10.4 Hz, CF3), -113.12 (t, J = 14.0 Hz), CF2), -121.25 – -121.71 (m, CF2), -121.73 – -122.15 (m, 2 x CF2), -122.43 – -123.00 (m, CF2), -122.94 – -123.56 (m, CF2), -125.65 – -126.54 (m, CF2).
DOI: 10.14272/ublbptijqcwtlo-wukndpdisa-n.1
title: (E)-3-(2-(3-(octyloxy)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C27H28N4O2/c1-2-3-4-5-6-11-18-33-27-25(29-22-14-9-10-15-23(22)31-27)17-16-24-26(19-32)30-21-13-8-7-12-20(21)28-24/h7-10,12-17,19H,2-6,11,18H2,1H3/b17-16+

description: This dataset contains experimental data from a sample (InChI=1S/C27H28N4O2/c1-2-3-4-5-6-11-18-33-27-25(29-22-14-9-10-15-23(22)31-27)17-16-24-26(19-32)30-21-13-8-7-12-20(21)28-24/h7-10,12-17,19H,2-6,11,18H2,1H3/b17-16+). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/ublbptijqcwtlo-wukndpdisa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C27H28N4O2/c1-2-3-4-5-6-11-18-33-27-25(29-22-14-9-10-15-23(22)31-27)17-16-24-26(19-32)30-21-13-8-7-12-20(21)28-24/h7-10,12-17,19H,2-6,11,18H2,1H3/b17-16+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 388, 270 nm.
DOI: 10.7925/drs1.duchas_4463927
title: Seanscoilteacha

description: Story collected by a student at Breac-chluain (B.) school (Brackloon, Co. Mayo) from informant Mr Patrick Cassidy.
description: Collected as part of the Schools' Folklore scheme, 1937-1938, under the supervision of teacher Seán Ó Casaide.
description: Supported by funding from the Department of Arts, Heritage and the Gaeltacht (Ireland), University College Dublin, and the National Folklore Foundation (Fondúireacht Bhéaloideas Éireann), 2014-2016.