cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/xrtkwvhiwcedfw-uhfffaoysa-n.1
title: 2-((12-((tert-butyldimethylsilyl)oxy)dodecyl)oxy)-3-methylquinoxaline
title: InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3

description: This dataset contains experimental data from a sample (InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3). 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/xrtkwvhiwcedfw-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 460 (33) [M+2H]+, 459 (100) [M+H]+, 357 (28), 325 (29).HRMS–ESI (m/z): [M + H]+ calcd for C27H46N2O2Si 459.3329; found 459.3398.
DOI: 10.14272/xrtkwvhiwcedfw-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 0.04 (s, 6H, SiCH3), 0.89 (s, 9H, SiCCH3), 1.21–1.45 (m, 14H, CH2), 1.45–1.55 (m, 4H, CH2), 1.80–1.92 (m, 2H, CH2), 2.64 (s, 3H, CH3), 3.59 (t, J = 6.6 Hz, 2H, OCH2), 4.48 (t, J = 6.6 Hz, 2H, OCH2), 7.47–7.55 (m, 1H, HAr), 7.55–7.63 (m, 1H, HAr), 7.75–7.82 (m, 1H, HAr), 7.89–7.96 (m, 1H, HAr).
DOI: 10.14272/xrtkwvhiwcedfw-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/xrtkwvhiwcedfw-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2925, 2854, 1585, 1516, 1463, 1451, 1424, 1387, 1375, 1360, 1349, 1324, 1282, 1251, 1225, 1183, 1137, 1098, 1027, 1007, 949, 938, 919, 904, 833, 813, 773, 758, 718, 674, 662, 632, 609, 589, 569, 561, 530, 486, 472, 463, 442, 426, 401, 375 cm–1.
DOI: 10.14272/xrtkwvhiwcedfw-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C27H46N2O2Si/c1-23-26(29-25-20-16-15-19-24(25)28-23)30-21-17-13-11-9-7-8-10-12-14-18-22-31-32(5,6)27(2,3)4/h15-16,19-20H,7-14,17-18,21-22H2,1-6H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 20.5 (CH3), 25.9 (CH2), 26.3 (CH2), 28.9 (CH2), 29.5 (CH2), 29.6 (CH2), 29.6 (3C, CH2), 29.7 (CH2), 32.9 (CH2), 63.1 (OCH2), 66.8 (OCH2), 126.3 (CH), 126.8 (CH), 128.1 (CH), 128.9 (CH), 138.4 (Cq), 140.2 (Cq), 148.4 (Cq), 156.7 (Cq).
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 1.21–1.43 (m, 14H, CH2), 1.43–1.62 (m, 4H, CH2), 1.79–1.91 (m, 2H, CH2), 2.63 (s, 3H, CH3), 3.63 (t, J = 6.6 Hz, 2H, OCH2), 4.47 (t, J = 6.6 Hz, 2H, OCH2), 7.46–7.54 (m, 1H, HAr), 7.54–7.62 (m, 1H, HAr), 7.78 (dd, J = 8.3 Hz, J = 1.5 Hz, 1H, HAr), 7.92 (dd, J = 8.2 Hz, J = 1.5 Hz, 1H, HAr). Signal missing (1H, OH) from due to H/D exchange in CDCl3.
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3418, 3342, 2914, 2849, 1738, 1606, 1584, 1502, 1472, 1425, 1390, 1374, 1366, 1329, 1316, 1289, 1254, 1222, 1187, 1162, 1140, 1123, 1089, 1067, 1051, 1024, 1010, 999, 976, 946, 925, 907, 867, 856, 786, 759, 739, 715, 679, 646, 611, 585, 558, 538, 527, 513, 494, 486, 477, 467, 458, 443, 421, 408, 385, 375 cm–1.
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n.1
title: 12-((3-methylquinoxalin-2-yl)oxy)dodecan-1-ol
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3). 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) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/afpcgbnhthepqu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H32N2O2/c1-18-21(23-20-15-11-10-14-19(20)22-18)25-17-13-9-7-5-3-2-4-6-8-12-16-24/h10-11,14-15,24H,2-9,12-13,16-17H2,1H3

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 349 (18), 346 (22) [M+2H]+, 345 (100) [M+H]+. HRMS–ESI (m/z): [M + H]+ calcd for C21H32N2O2 345.2464; found 345.2532.
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 565 (16), 564 (41), 546/544 (15/15) [M+H+K]+, 545/543 (48/50) [M+K]+, 508/506 (27/27) [M+2H]+, 507/505 (97/100) [M+H]+. HRMS–FAB (m/z): [M + H]+ calcd for C26H22BrN2O4 505.0685; found 505.0756.
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3, ppm) δ = 22.7 (CH3), 31.8 (CH2), 52.3 (2C, CH3), 129.3 (Cq), 129.3 (Cq), 129.7 (4C, CH), 130.0 (4C, CH), 130.0 (CH), 130.6 (CH), 140.3 (Cq), 141.4 (Cq), 141.6 (Cq), 142.5 (Cq), 144.6 (Cq), 144.6 (Cq), 152.0 (Cq), 154.3 (Cq), 166.9 (2C, COO).
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 2.94 (s, 3H, CH3), 3.93 (s, 6H, OCH3), 4.80 (s, 2H, CH2), 7.25–7.33 (m, 4H, HPhenyl), 7.91–7.99 (m, 4H, HPhenyl), 8.12 (s, 1H, HQuinoxaline), 8.13 (s, 1H, HQuinoxaline).Impurities : 2.05 and 1.27 ppm (ethyl acetate), 1.73 ppm (water).
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2992, 2949, 2842, 1715, 1606, 1564, 1513, 1469, 1434, 1401, 1390, 1373, 1310, 1272, 1179, 1159, 1102, 1016, 963, 898, 857, 837, 822, 799, 779, 766, 744, 730, 710, 691, 686, 633, 623, 591, 571, 547, 535, 486, 462, 428, 415, 399 cm–1.
DOI: 10.14272/zzmmspywosxxgj-uhfffaoysa-n.1
title: dimethyl 4,4'-(2-(bromomethyl)-3-methylquinoxaline-6,7-diyl)dibenzoate
title: InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C26H21BrN2O4/c1-15-24(14-27)29-23-13-21(17-6-10-19(11-7-17)26(31)33-3)20(12-22(23)28-15)16-4-8-18(9-5-16)25(30)32-2/h4-13H,14H2,1-3H3). 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/clfmkcapefhtln-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 348 (23) [M+2H]+, 347 (100) [M+H]+, 202 (31), 186 (67), 112 (91). HRMS–ESI (m/z): [M + H]+ calcd for 347.1282; found 347.1348.
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 23.4 (2C, CH3), 115.3 (d, 2JC, 19F = 21.5 Hz, 4C, CH), 129.7 (2C, CH), 131.6 (d, 3JC, 19F = 8.1 Hz, 4C, CH), 136.4 (d, 4JC, 19F = 3.4 Hz, 2C, Cq), 140.5 (2C, Cq), 141.1 (2C, Cq), 154.3 (2C, Cq),162.2 (d, 1JC, 19F = 247.0 Hz, 2C, Cq).
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n.1
title: 6,7-bis(4-fluorophenyl)-2,3-dimethylquinoxaline
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3). 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)
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3064, 2952, 2912, 1895, 1728, 1601, 1510, 1494, 1473, 1446, 1421, 1394, 1373, 1366, 1322, 1303, 1281, 1262, 1217, 1159, 1113, 1096, 1055, 1014, 1006, 992, 958, 899, 854, 833, 813, 758, 722, 708, 660, 642, 618, 557, 526, 513, 493, 482, 453, 435, 411, 392, 381 cm–1.
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -115.20 – -115.02 (m, CF).
DOI: 10.14272/clfmkcapefhtln-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H16F2N2/c1-13-14(2)26-22-12-20(16-5-9-18(24)10-6-16)19(11-21(22)25-13)15-3-7-17(23)8-4-15/h3-12H,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.75 (s, 6H, CH3), 6.90–7.01 (m, 4H, HPhenyl), 7.10–7.21 (m, 4H, HPhenyl), 7.99 (s, 2H, HQuinoxaline).
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 22.6 (CH3), 31.9 (CH2), 115.4 (d, 2JC, 19F = 21.4 Hz, 4C, CH), 129.7 (CH), 130.3 (CH), 131.6 (d, 3JC, 19F = 8.1 Hz, 2C, CH), 131.6 (d, 3JC, 19F = 8.1 Hz, 2C, CH), 136.1 (d, 4JC, 19F = 3.1 Hz, Cq), 136.1 (d, 4JC, 19F = 3.4 Hz, Cq), 140.2 (Cq), 141.3 (Cq), 141.8 (Cq), 142.8 (Cq), 151.6 (Cq), 153.8 (Cq), 162.4 (d, 1JC, 19F = 247.6 Hz, Cq), 162.4 (d, 1JC, 19F = 247.5 Hz, Cq).
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -114.64 (s, CF), -114.52 (s, CF).
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.5281/zenodo.6466290
title: Netuma bilineata RB0194 GRAHAM decontaminated FSCR

description: .
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n.1
title: 2-(bromomethyl)-6,7-bis(4-fluorophenyl)-3-methylquinoxaline
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3). 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) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.5281/zenodo.6466289
title: Netuma bilineata RB0194 GRAHAM decontaminated FSCR

description: .
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 2.90 (s, 3H, CH3), 4.77 (s, 2H, CH2), 6.92–7.03 (m, 4H, HPhenyl), 7.11–7.21 (m, 4H, HPhenyl), 8.03 (s, 1H, HQuinoxaline), 8.04 (s, 1H, HQuinoxaline).
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 428/426 (22/22) [M+2H]+, 427/425 (97/100) [M+H]+, 282 (30), 223 (21). HRMS–ESI (m/z): [M + H]+ calcd for C22H16Br79F2N2 425.0387; found 425.0456.
DOI: 10.14272/wwsdnbbiealtli-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H15BrF2N2/c1-13-22(12-23)27-21-11-19(15-4-8-17(25)9-5-15)18(10-20(21)26-13)14-2-6-16(24)7-3-14/h2-11H,12H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1601, 1554, 1509, 1469, 1424, 1390, 1374, 1323, 1299, 1259, 1214, 1173, 1154, 1105, 1096, 1011, 958, 946, 902, 895, 833, 815, 765, 751, 728, 696, 660, 643, 629, 618, 585, 560, 527, 517, 496, 482, 426, 419, 392, 378 cm–1.
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3051, 2987, 2919, 2796, 2732, 1725, 1612, 1601, 1588, 1574, 1469, 1436, 1395, 1375, 1330, 1293, 1191, 1163, 1106, 1074, 1020, 996, 955, 922, 891, 847, 778, 741, 715, 686, 622, 615, 591, 552, 540, 520, 507, 489, 470, 450, 429, 415, 398, 381 cm–1.
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 573/571 (11/100) [M+H-Br]+, 572 (47) [M+2H-Br]+, 310 (10), 262 (13), 183 (12), 154 (12), 136 (13), 133 (24), 115 (10), 109 (10), 107 (10), 105 (11), 97 (10), 95 (20), 93 (12), 91 (25). HRMS–FAB (m/z): [M + H]+ calcd for C40H32N2P1 571.2298; found 571.2295.
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = 24.2 (CH3), 32.9 (d, 1JC, 31P = 58.4 Hz, CH2), 119.8 (d, 1JC, 31P = 89.2 Hz, 3C, Ci), 127.3 (2C, CH), 128.0 (CH), 128.0 (2C, CH), 128.0 (2C, CH), 129.8 (CH), 129.8 (4C, CH), 129.98 (d, 2JC, 31P = 13.0 Hz, 6C, Co), 134.08 (d, 3JC, 31P = 10.4 Hz, 6C, Cm), 134.5 (d, 4JC, 31P = 3.0 Hz, 3C, Cp), 138.3 (Cq), 139.9 (Cq), 140.1 (Cq), 140.5 (Cq), 142.7 (Cq), 143.6 (Cq), 146.9 (d, 3JC, 31P = 7.3 Hz), 155.0 (d, 2JC, 31P = 8.2 Hz).
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 3.08 (s, 3H, CH3), 6.19 (d, J = 13.3 Hz, 2H, CH2), 7.03–7.08 (m, 2H, HAr), 7.08–7.13(m, 2H, HAr), 7.16–7.25 (m, 6H, HAr), 7.37 (s, 1H, HAr), 7.54–7.65 (m, 6H, HAr), 7.65–7.74 (m, 3H, HAr), 7.91–8.06 (m, 7H, HAr). Impurities : grease (1.24 and 0.86 ppm), 1.91 ppm, 5.14 and methylene chloride (5.28 ppm).
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rplotkmxwpilhz-uhfffaoysa-m.1
title: ((3-methyl-6,7-diphenylquinoxalin-2-yl)methyl)triphenylphosphonium bromide
title: InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1

description: This dataset contains experimental data from a sample (InChI=1S/C40H32N2P.BrH/c1-30-40(29-43(33-21-11-4-12-22-33,34-23-13-5-14-24-34)35-25-15-6-16-26-35)42-39-28-37(32-19-9-3-10-20-32)36(27-38(39)41-30)31-17-7-2-8-18-31;/h2-28H,29H2,1H3;1H/q+1;/p-1). 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) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT)