cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rilugtbehoyoeg-lipfpyfhsa-n/chmo0000292.1
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C82H74N12O2/c1-3-5-7-9-11-25-55-95-81-79(91-67-35-21-23-37-69(67)93-81)53-51-77-75(87-63-31-17-19-33-65(63)89-77)49-47-73-71(83-59-27-13-15-29-61(59)85-73)45-43-57-39-41-58(42-40-57)44-46-72-74(86-62-30-16-14-28-60(62)84-72)48-50-76-78(90-66-34-20-18-32-64(66)88-76)52-54-80-82(96-56-26-12-10-8-6-4-2)94-70-38-24-22-36-68(70)92-80/h13-24,27-54H,3-12,25-26,55-56H2,1-2H3/b45-43+,46-44+,49-47+,50-48+,53-51+,54-52+

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (emission, CH2Cl2 [18 µmol/L], 21 °C), λmax = 499 nm.
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2812, 1715, 1609, 1561, 1489, 1466, 1439, 1401, 1371, 1334, 1292, 1200, 1167, 1146, 1133, 1116, 1081, 1016, 980, 962, 925, 860, 836, 805, 764, 704, 659, 623, 605, 588, 558, 541, 528, 494, 475, 438, 422, 378 cm–1.
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

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 = 2.67–3.06 (m, 2H, CF2CH2), 3.92 (dd, J = 8.3 Hz, J = 6.1 Hz, 1H, CF2CH2CHCH), 4.48 (dd, J = 8.3 Hz, J = 6.2 Hz, 1H, CF2CH2CHCH), 4.90 (p, J = 6.0 Hz, 1H, CF2CH2CH), 7.08 (s, 1H, CHO2), 7.83–8.02 (m, 2H, HAr), 8.15–8.34 (m, 2H, HAr), 10.33 (s, 1H, CHO). Impurities : 1.26 and 0.87 ppm (grease), 1.58 ppm (water).Analysis of diastereoisomer 2 (couple R,R/S,S or R,S/S,R) :1H NMR (400 MHz, CDCl3, ppm) δ = 2.29–2.67 (m, 2H, CF2CH2), 4.02 (dd, J = 8.3 Hz, J = 7.0 Hz, 1H, CF2CH2CHCH), 4.40 (dd, J = 8.3 Hz, J = 6.1 Hz,1H, CF2CH2CHCH), 4.73 (p, J = 6.0 Hz, J = 5.4 Hz, 1H, CF2CH2CH), 6.97 (s, 1H, CHO2), 7.83–8.02 (m, 2H, HAr), 8.15–8.34 (m, 2H, HAr), 10.33 (s, 1H, CHO). Impurities : 1.26 and 0.87 ppm (grease), 1.58 ppm (water).
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 665 (12) [M+3H]+, 664 (34) [M+2H]+, 663 (67) [M+H]+, 662 (13) [M]+, 661 (25) [M]+, 505 (35), 188 (23), 187 (100), 185 (22), 171 (18), 159 (26), 157 (11), 143 (11), 136 (21), 131 (14), 130 (16), 129 (51). HRMS–FAB (m/z): [M + H]+ calcd for C21H12O3N2F17 663.0571; found 663.0573.
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n.1
title: 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)quinoxaline-2-carbaldehyde
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

description: This dataset contains experimental data from a sample (InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2). 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/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -80.77 (t, J = 9.9 Hz, CF3), -112.19 – -112.91 (m, CF2), -121.35 – -121.71(m,CF2), -121.71 – -122.22 (m, 2 x CF2), -122.53 – -122.92 (m, CF2), -123.26 – -123.77 (m, CF2), -125.88 – -126.34 (m, CF2).
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

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 = 20.4 Hz, CF2CH2), 70.4–70.7 (m, CF2CH2CH), 70.8–71.0 (m, CF2CH2CHCH2), 100.1 (CHO2), 130.0 (CH), 130.2 (CH), 131.7 (CH), 133.4 (CH), 141.9 (Cq), 142.3 (Cq), 145.2 (Cq), 151.3 (Cq), 192.9 (CHO), 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 = 35.2 (t, J = 20.4 Hz, CF2CH2), 70.4–70.7 (m, CF2CH2CHCH2), 71.1–71.3 (m, CF2CH2CH), 100.6 (CHO2), 129.7 (CH), 130.3 (CH), 131.8 (CH), 133.5 (CH), 141.9 (Cq), 142.4 (Cq), 145.4 (Cq), 151.1 (Cq), 192.8 (CHO), missing signal (8C, CF2 and CF3).
DOI: 10.14272/ibdtxqkorwuhsr-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C21H11F17N2O3/c22-14(23,5-8-7-42-13(43-8)12-11(6-41)39-9-3-1-2-4-10(9)40-12)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h1-4,6,8,13H,5,7H2

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;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), 33.0 (d, 1JC, 31P = 58.3 Hz, CH2), 52.2 (OCH3), 52.3 (OCH3), 119.7 (d, 1JC, 31P = 89.3 Hz, 3C, Ci), 128.4 (CH), 129.2 (Cq), 129.3 (Cq), 129.5 (4C, CH), 129.9 (4C, CH), 130.0 (CH), 130.1 (d, 2JC, 31P = 12.8 Hz, 6C, Co), 134.2 (d, 3JC, 31P = 10.4 Hz, 6C, Cm), 134.6 (d, 4JC, 31P = 3.1 Hz, 3C, Cp), 138.5 (Cq), 140.3 (Cq), 141.4 (Cq), 142.2 (Cq), 144.2 (Cq), 144.3 (Cq), 148.1 (d, 3JC, 31P = 7.3 Hz, Cq), 155.8 (d, 2JC, 31P = 8.2 Hz, Cq), 166.7 (Cq), 166.7 (Cq). Impurities: 14.2, 22.7 and 31.6 ppm (n-hexane).
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;1H/q+1;/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;1H/q+1;/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;1H/q+1;/p-1

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 688 (48) [M+2H-Br]+, 687 (100) [M+H-Br]+. HRMS–ESI (m/z): [M + H]+ calcd for C44H37N2O4 687.1596; found 687.2399.
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;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 = 3.10 (s, 3H, CH3), 3.86 (s, 3H, COOCH3), 3.88 (s, 3H, COOCH3), 6.26 (d, J = 13.3 Hz, 2H, CH2), 7.05–7.13 (m, 2H, HAr), 7.13–7.20 (m, 2H, HAr), 7.36 (s, 1H, HAr), 7.55–7.64 (m, 6H, HAr), 7.65–7.73 (m, 3H, HAr), 7.81–7.92 (m, 4H, HAr), 7.94–8.04 (m, 7H, HAr). Impurities: 1.23 and 0.85 ppm (n-hexane).
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;1H/q+1;/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3051, 2948, 2922, 2847, 2795, 1715, 1606, 1588, 1568, 1513, 1469, 1435, 1395, 1310, 1273, 1180, 1164, 1102, 1016, 996, 956, 898, 856, 827, 781, 768, 742, 713, 687, 640, 625, 601, 582, 537, 526, 507, 494, 449, 432, 402 cm–1.
DOI: 10.14272/niqvjdcfqxezfb-uhfffaoysa-m.1
title: ((6,7-bis(4-(methoxycarbonyl)phenyl)-3-methylquinoxalin-2-yl)methyl)triphenylphosphonium bromide
title: InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;1H/q+1;/p-1

description: This dataset contains experimental data from a sample (InChI=1S/C44H36N2O4P.BrH/c1-30-42(29-51(35-13-7-4-8-14-35,36-15-9-5-10-16-36)37-17-11-6-12-18-37)46-41-28-39(32-21-25-34(26-22-32)44(48)50-3)38(27-40(41)45-30)31-19-23-33(24-20-31)43(47)49-2;/h4-28H,29H2,1-3H3;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) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m.1
title: ((6,7-bis(4-fluorophenyl)-3-methylquinoxalin-2-yl)methyl)triphenylphosphonium bromide
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;1H/q+1;/p-1

description: This dataset contains experimental data from a sample (InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;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) 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: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;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), 33.0 (d, 1JC, 31P = 58.3 Hz, CH2), 115.3 (d, 2JC, 19F = 21.7 Hz, 2C, CH), 115.3 (d, 2JC, 19F = 21.5 Hz, 2C, CH) , 119.8 (d, 1JC, 31P = 89.0 Hz, 3C, Ci), 128.1 (CH), 129.9 (CH), 130.1 (d, 2JC, 31P = 13.0 Hz, 6C, Co), 131.4 (d, 3JC, 19F = 8.1 Hz, 4C, CH), 134.2 (d, 3JC, 31P = 10.4 Hz, 6C, Cm), 134.6 (d, 4JC, 31P = 3.1 Hz, 3C, Cp), 135.8 (d, 4JC, 19F = 3.3 Hz, Cq), 135.9 (d, 4JC, 19F = 3.4 Hz, Cq), 138.4 (Cq), 140.5 (Cq), 141.6 (Cq), 142.4 (Cq), 147.4 (d, 3JC, 31P = 7.3 Hz, Cq), 155.3 (d, 2JC, 31P = 8.2 Hz, Cq), 162.2 (d, 1JC, 19F = 247.6 Hz, Cq), 162.2 (d, 1JC, 19F = 246.8 Hz, Cq). Impurities : 14.2, 22.7 and 31.6 ppm (n-hexane).
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;1H/q+1;/p-1

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -114.54 (s, CF), -114.43 (s, CF).
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;1H/q+1;/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;1H/q+1;/p-1

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;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 = 3.07 (s, 3H, CH3), 6.20 (d, J = 13.4 Hz, 2H, CH2), 6.87–6.96 (m, 4H, HAr), 6.96–7.02 (m, 2H, HAr), 7.02–7.09 (m, 2H, HAr), 7.31 (s, 1H, HQuinoxaline), 7.55 – 7.65 (m, 6H, HAr), 7.65–7.74 (m, 3H, HAr), 7.93 (s, 1H, HQuinoxaline), 7.94–8.04 (m, 6H, HAr). Impurities: 2.10 ppm (water), 1.23 and 0.85 ppm (n-hexane).
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;1H/q+1;/p-1

description: dataset for mass spectrometry (MS) MS (ESI), m/z (%): 608 (44) [M+2H-Br]+, 607 (100) [M+H-Br]+. HRMS–ESI (m/z): [M + H]+ calcd for C40H31F2N2P 607.1298; found 607.2102.
DOI: 10.14272/fceqojyqpigykl-uhfffaoysa-m/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C40H30F2N2P.BrH/c1-28-40(27-45(33-11-5-2-6-12-33,34-13-7-3-8-14-34)35-15-9-4-10-16-35)44-39-26-37(30-19-23-32(42)24-20-30)36(25-38(39)43-28)29-17-21-31(41)22-18-29;/h2-26H,27H2,1H3;1H/q+1;/p-1

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3370, 3048, 2955, 2922, 2851, 2800, 1601, 1509, 1470, 1436, 1394, 1377, 1327, 1298, 1220, 1157, 1108, 1028, 1013, 996, 955, 895, 836, 815, 742, 715, 687, 670, 642, 612, 571, 543, 524, 507, 497, 487, 448, 415, 398, 385 cm–1.
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

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 = 2.65–2.94 (m, 2H, CF2CH2), 2.86 (s, 3H, CH3), 3.88 (dd, J = 8.6 Hz, J = 6.7 Hz, 1H, CF2CH2CHCH), 4.56 (dd, J = 8.6 Hz, J = 6.2 Hz, 1H, CF2CH2CHCH), 4.82 (p, J = 6.4 Hz, 1H, CF2CH2CH), 6.30 (s, 1H, CHO2), 7.65–7.81 (m, 2H, HAr), 7.99–8.06 (m, 1H, HAr), 8.06–8.14 (m, 1H, HAr). Analysis of diastereoisomer 2, couple R,R/S,S or R,S/S,R.1H NMR (400 MHz, CDCl3, ppm) δ = 2.31–2.64 (m, 2H, CF2CH2), 2.86 (s, 3H, CH3), 3.98 (dd, J = 8.3 Hz, J = 7.0 Hz, 1H, CF2CH2CHCH), 4.38 (dd, J = 8.3 Hz, J = 6.5 Hz, 1H, CF2CH2CHCH), 4.70 (p, J = 6.8 Hz, 1H, CF2CH2CH), 6.24 (s, 1H, CHO2), 7.65–7.81 (m, 2H, HAr), 7.99–8.06 (m, 1H, HAr), 8.06–8.14 (m, 1H, HAr).
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

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 = 22.5 (CH3), 35.1 (t, J = 21.0 Hz, CF2CH2), 70.2 (t, J = 2.8 Hz, CF2CH2CH), 71.1–71.2 (m, CF2CH2CHCH2), 103.4 (CHO2), 128.5 (CH), 129.4 (CH), 129.6 (CH), 130.7 (CH), 140.2 (Cq), 142.3, (Cq), 149.5 (Cq), 153.0 (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 = 22.5 (CH3), 35.1 (t, J = 21.0 Hz, CF2CH2), 70.3–70.5 (m, CF2CH2CHCH2), 70.9 (t, J = 2.8 Hz, CF2CH2CH), 103.7 (CHO2), 128.5 (CH), 129.4 (CH), 129.5 (CH), 130.7 (CH), 140.3 (Cq), 142.3 (Cq), 149.4 (Cq), 152.9 (Cq), missing signal (8C, CF2 and CF3).
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (377 MHz, CDCl3, ppm) δ = -80.78 (t, J = 10.1 Hz, CF3), -112.05 – -113.05 (m, CF2), -121.37 – -121.73 (m, CF2), -121.72 – -122.15 (m, 2 x CF2), -122.48 – -122.95 (m, CF2), -123.28 – -123.73 (m, CF2), -125.81 – -126.37 (m, CF2).
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1565, 1490, 1468, 1439, 1397, 1371, 1333, 1293, 1198, 1180, 1146, 1135, 1119, 1081, 1035, 1017, 999, 965, 915, 901, 877, 867, 817, 779, 762, 748, 727, 705, 669, 662, 636, 623, 615, 579, 572, 557, 541, 528, 480, 460, 422, 378 cm–1.
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0001150
title: 1H--1H correlation spectroscopy (1H-1H COSY) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for 1H--1H correlation spectroscopy (1H-1H COSY)
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0001146
title: 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for 1H--13C heteronuclear single quantum coherence (1H-13C HSQC)
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 650 (38) [M+2H]+, 649 (100) [M+H]+, 648 (10) [M]+, 647 (17), 505 (13), 185 (10), 174 (18), 173 (66), 145 (15), 144 (17), 143 (36). HRMS–FAB (m/z): [M + H]+ calcd for C21H14O2N2F17 649.0778; found 649.0780.
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vwkvpnyvurhbjp-uhfffaoysa-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-methylquinoxaline
title: InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C21H13F17N2O2/c1-8-12(40-11-5-3-2-4-10(11)39-8)13-41-7-9(42-13)6-14(22,23)15(24,25)16(26,27)17(28,29)18(30,31)19(32,33)20(34,35)21(36,37)38/h2-5,9,13H,6-7H2,1H3). 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) 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)
DOI: 10.14272/xrtkwvhiwcedfw-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C 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 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, CDCl3 [77.0 ppm], ppm) δ = -5.1 (2C, SiCH3), 18.5 (Cq), 20.5 (CH3), 26.0 (CH2), 26.1 (3C, CCH3), 26.3 (CH2), 28.9 (CH2), 29.5 (CH2), 29.6 (CH2), 29.7 (3C, CH2), 29.8 (CH2), 33.0 (CH2), 63.5 (OCH2), 66.8 (OCH2), 126.4 (CH), 126.9 (CH), 128.1 (CH), 128.9 (CH), 138.5 (Cq), 140.2 (Cq), 148.5 (Cq), 156.7 (Cq).