cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dmanzhlvxmitgt-ghvjwsgmsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C39H36N4O2/c1-2-3-4-5-6-15-24-45-39-35(40-32-20-13-14-21-33(32)43-39)23-22-34-38(27-44)42-37-26-31(29-18-11-8-12-19-29)30(25-36(37)41-34)28-16-9-7-10-17-28/h7-14,16-23,25-27H,2-6,15,24H2,1H3/b23-22+

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 663 (86), 662 (48), 647 (68), 594 (19) [M+2H]+, 593 (37) [M+H]+, 155 (54), 154 (89), 147 (61), 138 (41), 137 (59), 136 (89), 133 (78), 131 (46), 119 (55), 109 (52), 107 (60), 105 (52), 97 (53), 95 (98), 93 (45), 91 (100). HRMS–FAB (m/z): [M + H]+ calcd for C39H37O2N4 593.2911; found 593.2909.
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm], ppm) δ = 0.04 (s, 6H, SiCH3), 0.88 (s, 9H, CCH3), 1.15–1.38 (m, 14H, CH2), 1.42–1.58 (m, 4H, CH2), 1.95 (p, J = 6.8 Hz, 2H, CH2), 3.58 (t, J = 6.6 Hz, 2H, OCH2), 4.60 (t, J = 6.8 Hz, 2H, OCH2), 7.54–7.61 (m, 1H, HAr), 7.65 (ddd, J = 8.4 Hz, J = 7.0 Hz, J = 1.6 Hz, 1H, HAr), 7.74–7.80 (m, 2H, HAr), 7.80–7.85 (m, 1H, HAr), 7.85–7.90 (m, 1H, HAr), 7.96 (ddd, J = 8.4 Hz, J = 6.9 Hz, J = 1.4 Hz, 1H, HAr), 8.05–8.11 (m, 1H, HAr), 8.11–8.17 (m, 1H, HAr), 8.17 – 8.28 (m, 3H, HAr), 8.52 (d, J = 15.3 Hz, 1H, HAlkene), 8.80 (d, J = 15.3 Hz, 1H, HAlkene), 8.88 (d, J = 14.9 Hz, 1H, HAlkene), 9.22 (d, J = 15.0 Hz, 1H, HAlkene), 10.42 (s, 1H, CHO). Impurities: 6.16, 3.74, 3.68, 3.48 and 2.38 ppm.
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = -5.1 (2C, SiCH3), 18.5 (Cq), 25.9 (CH2), 26.1 (3C, CCH3), 26.3 (CH2), 28.9 (CH2), 29.5 (CH2), 29.6 (CH2), 29.7–29.8 (m, 3C, CH2), 29.8 (CH2), 33.0 (CH2), 63.5 (OCH2), 67.2 (OCH2), 127.0 (2C, CH), 129.1 (CH), 129.5 (CH), 129.7 (CH), 129.8 (CH), 130.2 (CH), 130.2 (CH), 130.4 (CH), 130.5 (CH), 131.0 (2C, CH), 131.1 (CH), 131.4 (CH), 132.5 (CH), 133.4 (CH), 139.0 (Cq), 140.7 (Cq), 141.6 (Cq), 142.4 (Cq), 142.4 (Cq), 143.3 (Cq), 143.5 (Cq), 144.5 (Cq), 148.7 (Cq), 148.7 (Cq), 148.9 (Cq), 156.4 (Cq), 193.9 (CHO). Impurity: 51.0 ppm (methylene chloride).
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 782 (55) [M+2H]+, 781 (100) [M+H]+, 564 (17), 316 (28), 288 (68). HRMS–ESI (m/z): [M + H]+ calcd for C47H57N6O3Si 781.4183; found 781.4250.
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061, 2924, 2851, 1700, 1625, 1608, 1571, 1554, 1524, 1492, 1480, 1468, 1417, 1387, 1363, 1324, 1296, 1248, 1225, 1194, 1153, 1128, 1115, 1096, 1064, 1035, 1006, 976, 959, 945, 921, 899, 849, 834, 809, 755, 722, 696, 662, 620, 603, 551, 538, 528, 509, 486, 472, 441, 397, 382 cm–1.
DOI: 10.14272/qmtoluhxystids-dujdkohpsa-n.1
title: 3-((E)-2-(3-((E)-2-(3-((12-((tert-butyldimethylsilyl)oxy)dodecyl)oxy)quinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+

description: This dataset contains experimental data from a sample (InChI=1S/C47H56N6O3Si/c1-47(2,3)57(4,5)56-33-21-13-11-9-7-6-8-10-12-20-32-55-46-44(51-39-26-18-19-27-40(39)53-46)31-30-42-41(48-35-22-14-15-23-36(35)49-42)28-29-43-45(34-54)52-38-25-17-16-24-37(38)50-43/h14-19,22-31,34H,6-13,20-21,32-33H2,1-5H3/b29-28+,31-30+). 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)
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n.1
title: 3-((E)-2-(3-((E)-2-(3-(octyloxy)quinoxalin-2-yl)vinyl)quinoxalin-2-yl)vinyl)quinoxaline-2-carbaldehyde
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: This dataset contains experimental data from a sample (InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+). 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/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2), λmax = 392, 310, 258 nm.
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 596 (41) [M+2H]+, 595 (100) [M+H]+. HRMS–ESI (m/z): [M + H]+ calcd for C37H35N6O 595.2743; found 595.2798.
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058, 2951, 2919, 2851, 1700, 1623, 1606, 1570, 1553, 1523, 1482, 1465, 1417, 1364, 1324, 1293, 1224, 1194, 1149, 1128, 1101, 1078, 1058, 1027, 1011, 976, 946, 918, 897, 867, 850, 807, 755, 717, 696, 630, 622, 603, 552, 538, 510, 486, 472, 441, 418, 390, 382 cm–1.
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 0.79–0.92 (m, 3H, CH3), 1.15–1.37 (m, 8H, CH2), 1.45–1.57 (m, 2H, CH2), 1.89–2.02 (m, 2H, CH2), 4.60 (t, J = 6.8 Hz, 2H, OCH2), 7.54–7.62 (m, 1H, HAr), 7.61–7.68 (m, 1H, HAr), 7.74–7.80 (m, 2H, HAr), 7.80–7.89 (m, 2H, HAr), 7.91–8.00 (m, 1H, HAr), 8.04–8.10 (m, 1H, HAr), 8.11–8.16 (m, 1H, HAr), 8.16–8.28 (m, 3H, HAr), 8.51 (d, J = 15.4 Hz, 1H, HAlkene), 8.79 (d, J = 15.4 Hz, 1H, HAlkene), 8.88 (d, J = 15.0 Hz, 1H, HAlkene), 9.21 (d, J = 14.9 Hz, 1H, HAlkene), 10.42 (s, 1H, CHO). Impurities: 3.48 ppm (methanol), 1.82 ppm (water), 1.24 and 0.87 ppm (grease).
DOI: 10.14272/uphdjxcpmpcidr-rljrjajvsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C37H34N6O2/c1-2-3-4-5-6-13-24-45-37-35(41-30-18-11-12-19-31(30)43-37)23-22-33-32(38-26-14-7-8-15-27(26)39-33)20-21-34-36(25-44)42-29-17-10-9-16-28(29)40-34/h7-12,14-23,25H,2-6,13,24H2,1H3/b21-20+,23-22+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 14.2 (CH3), 22.8 (CH2), 26.3 (CH2), 28.9 (CH2), 29.4 (CH2), 29.4 (CH2), 31.9 (CH2), 67.2 (CH2), 126.9 (2C, CH), 129.1 (CH), 129.5 (CH), 129.7 (CH), 129.8 (CH), 130.1 (CH), 130.2 (CH), 130.4 (CH), 130.5 (CH), 130.9 (CH), 131.0 (CH), 131.1 (CH), 131.3 (CH), 132.5 (CH), 133.4 (CH), 139.0 (Cq), 140.7 (Cq), 141.6 (Cq), 142.4 (Cq), 142.4 (Cq), 143.3 (Cq), 143.5 (Cq), 144.5 (Cq), 148.7 (Cq), 148.7 (Cq), 149.0 (Cq), 156.4 (Cq), 193.9 (CHO).
DOI: 10.6084/m9.figshare.19443242.v1
title: Final list of SNPs

description: Then final list of SNPs for P. biaurelia, P. sexaurelia, P. tetraurelia, and P.caudatum
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 403 (4.52), 341 (4.55) nm.
DOI: 10.6084/m9.figshare.19443242
title: Final list of SNPs

description: Then final list of SNPs for P. biaurelia, P. sexaurelia, P. tetraurelia, and P.caudatum
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (emission, CH2Cl2 [18 µmol/L], 21 °C), λmax = 503, 475 nm.
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 735 (13) [M+3H]+, 734 (55) [M+2H]+, 733 (100) [M+H]+, 380 (18). HRMS–ESI (m/z): [M + H]+ calcd for C49H44N6O 733.3576; found 733.3646.
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058, 3020, 2921, 2853, 1598, 1571, 1551, 1519, 1486, 1465, 1439, 1414, 1405, 1364, 1351, 1329, 1286, 1272, 1256, 1242, 1222, 1200, 1167, 1160, 1147, 1140, 1128, 1072, 1038, 1017, 1001, 982, 959, 916, 895, 866, 816, 792, 758, 748, 731, 697, 623, 605, 581, 564, 551, 534, 520, 507, 487, 441, 424, 405, 391 cm–1.
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n.1
title: 2-((E)-2-(3-methylquinoxalin-2-yl)vinyl)-3-((E)-2-(3-(octyloxy)quinoxalin-2-yl)vinyl)-6,7-diphenylquinoxaline
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: This dataset contains experimental data from a sample (InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+). 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) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 14.2 (CH2CH3), 22.7 (CH2), 23.2 (CH3), 26.3 (CH2), 28.9 (CH2), 29.4 (CH2), 29.4 (CH2), 31.9 (CH2), 67.2 (CH2), 126.9 (2C, CH), 127.4 (2C, CH), 128.2 (4C, CH), 128.5 (CH), 129.2 (CH), 129.5 (CH), 129.5 (CH), 130.1 (6C, m, CH), 130.5 (CH), 130.6 (CH), 130.7 (CH), 131.1 (CH), 131.1 (CH), 131.6 (CH), 139.2 (Cq), 140.4 (2C, Cq), 140.7 (Cq), 141.5 (Cq), 141.7 (2C, Cq), 143.3 (Cq), 144.0 (3C, Cq), 148.9 (Cq), 149.2 (Cq), 149.3 (Cq), 153.3 (Cq), 156.4 (Cq).
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lksmcvftdqiomy-xoxgwfohsa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C49H44N6O/c1-3-4-5-6-7-18-31-56-49-46(52-42-25-16-17-26-43(42)55-49)30-29-45-44(28-27-39-34(2)50-40-23-14-15-24-41(40)51-39)53-47-32-37(35-19-10-8-11-20-35)38(33-48(47)54-45)36-21-12-9-13-22-36/h8-17,19-30,32-33H,3-7,18,31H2,1-2H3/b28-27+,30-29+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 0.76–0.83 (m, 3H, CH2CH3), 1.11–1.39 (m, 8H, CH2), 1.46–1.56 (m, 2H, CH2), 1.97 (p, J = 6.9 Hz, 2H, CH2), 3.03 (s, 3H, CH3), 4.61 (t, J = 6.8 Hz, 2H, OCH2), 7.27–7.32 (m, 10H, HPhenyl), 7.55–7.63 (m, 1H, HQuinoxaline), 7.63–7.70 (m, 1H, HQuinoxaline), 7.70–7.78 (m, 2H, HQuinoxaline), 7.81–7.86 (m, 1H, HQuinoxaline), 8.00–8.06 (m, 1H, HQuinoxaline), 8.06–8.11 (m, 1H, HQuinoxaline), 8.14–8.19 (m, 1H, HQuinoxaline), 8.20 (s, 2H, HQuinoxaline), 8.48 (d, J = 14.8 Hz, 1H, HAlkene), 8.54 (d, J = 15.3 Hz, 1H, HAlkene), 8.79 (d, J = 14.7 Hz, 1H, HAlkene), 8.84 (d, J = 15.4 Hz, 1H, HAlkene).
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 0.68–0.76 (m, 3H, CH2CH3), 1.04–1.27 (m, 8H, CH2), 1.37–1.47 (m, 2H, CH2), 1.89 (p, J = 7.0 Hz, 2H, CH2), 2.97 (s, 3H, CH3), 4.52 (t, J = 6.8 Hz, 2H, OCH2), 6.87–6.95 (m, 4H, HPhenyl), 7.08–7.16 (m, 4H, HPhenyl), 7.20–7.25 (m, 10H, HPhenyl), 7.42–7.50 (m, 1H, HQuinoxaline), 7.52–7.62 (m, 1H, HQuinoxaline), 7.72–7.78 (m, 1H, HQuinoxaline), 7.92–8.00 (m, 2H, HQuinoxaline), 8.10 (s, 1H, HQuinoxaline), 8.11 (s, 1H, HQuinoxaline), 8.12 (s, 1H, HQuinoxaline), 8.40 (d, J = 14.8 Hz, 1H, HAlkene), 8.45 (d, J = 15.3 Hz, 1H, HAlkene), 8.71 (d, J = 14.7 Hz, 1H, HAlkene), 8.74 (d, J = 15.3 Hz, 1H, HAlkene). Impurities: 0.89 ppm (grease), 1.35 ppm (water), 2.85, 3.66, 3.99, 5.31, 6.22, 6.81, 7.01 8.17 and 8.21 ppm (degradation of the product).
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (absorption, CH2Cl2 [18 µmol/L], 21 °C), λmax (log ε in M-1cm-1) = 412 (4.67), 356 (4.60), 341 (4.61), 255 (4.89) nm.
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (emission, CH2Cl2 [18 µmol/L], 21 °C), λmax = 506, 479 nm.
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n.1
title: 2-((E)-2-(6,7-difluoro-3-methylquinoxalin-2-yl)vinyl)-3-((E)-2-(3-(octyloxy)quinoxalin-2-yl)vinyl)-6,7-diphenylquinoxaline
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: This dataset contains experimental data from a sample (InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+). 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) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/udqxkijwnfbtcy-hsbkyfpusa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C61H50F2N6O/c1-3-4-5-6-7-16-35-70-61-56(66-52-21-14-15-22-53(52)69-61)34-33-55-54(67-59-37-47(41-17-10-8-11-18-41)48(38-60(59)68-55)42-19-12-9-13-20-42)32-31-51-40(2)64-57-36-49(43-23-27-45(62)28-24-43)50(39-58(57)65-51)44-25-29-46(63)30-26-44/h8-15,17-34,36-39H,3-7,16,35H2,1-2H3/b32-31+,34-33+

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -114.80 – -114.69 (m, CF), -114.69 – -114.55 (m, CF). Impurity : -114.86 ppm (small degradation of the product).