cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.4121/uuid:cfcd607c-4b68-439d-96ab-8569ac2a6265
title: Stone Stability Under Non-uniform Flow (part 2)

description: The data in this dataset are now included in .
DOI: 10.4121/uuid:e0f23bda-ffb6-4d5c-9650-09ef85d70e8e
title: Discharge data lower Volga river

description: Collection of discharge data of the Wolga river and the Akhtuba river into the Caspian sea, used in a 1D and 2D mathematical model.
DOI: 10.14272/dmuohkujvvfwet-uhfffaoysa-n.2
title: ethyl 4-(4-bromo-2,5-dimethylphenyl)-5-methylthiophene-2-carboxylate
title: InChI=1S/C16H17BrO2S/c1-5-19-16(18)15-8-13(11(4)20-15)12-6-10(3)14(17)7-9(12)2/h6-8H,5H2,1-4H3

description: This dataset contains experimental data from a sample (ethyl 4-(4-bromo-2,5-dimethylphenyl)-5-methylthiophene-2-carboxylate, InChI=1S/C16H17BrO2S/c1-5-19-16(18)15-8-13(11(4)20-15)12-6-10(3)14(17)7-9(12)2/h6-8H,5H2,1-4H3). 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)
DOI: 10.14272/dmuohkujvvfwet-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (ethyl 4-(4-bromo-2,5-dimethylphenyl)-5-methylthiophene-2-carboxylate)
title: InChI=1S/C16H17BrO2S/c1-5-19-16(18)15-8-13(11(4)20-15)12-6-10(3)14(17)7-9(12)2/h6-8H,5H2,1-4H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 70 °C): 354/352 (100/89) [M]+, 309/307 (33/33) [M–OC2H5]+, 281/279 (9/9) [M–CO2C2H5]+, 201 (12), 200 (31), 199 (16), 186 (8), 185 (24), 184 (11), 143 (7), 69 (11). HRMS–EI (m/z): [M]+ calcd for C17H19BrOS, 352.0133; found, 352.0125.
DOI: 10.14272/dmuohkujvvfwet-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (ethyl 4-(4-bromo-2,5-dimethylphenyl)-5-methylthiophene-2-carboxylate)
title: InChI=1S/C16H17BrO2S/c1-5-19-16(18)15-8-13(11(4)20-15)12-6-10(3)14(17)7-9(12)2/h6-8H,5H2,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.53 (s, 1H, C3H), 7.46 (s, 1H, CH), 6.99 (s, 1H, CH), 4.34 (q, 2H, J = 7.0 Hz, OCH2CH3), 2.37 (s, 3H, ArCH3), 2.28 (s, 3H, ArCH3), 2.09 (s, 3H, ArCH3), 1.37 (t, 3H, J = 7.0 Hz, OCH2CH3).
DOI: 10.14272/dmuohkujvvfwet-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (ethyl 4-(4-bromo-2,5-dimethylphenyl)-5-methylthiophene-2-carboxylate)
title: InChI=1S/C16H17BrO2S/c1-5-19-16(18)15-8-13(11(4)20-15)12-6-10(3)14(17)7-9(12)2/h6-8H,5H2,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 162.3 (CO2Et), 143.1 (Cq), 138.7 (Cq), 136.0 (Cq), 135.2 (CH), 135.0 (Cq), 134.5 (Cq), 133.6 (CH), 132.1 (CH), 129.7 (Cq), 124.1 (Cq), 61.0 (OCH2CH3), 22.3 (ArCH3), 19.1 (ArCH3), 14.3 (ArCH3), 14.3 (OCH2CH3).
DOI: 10.14272/dmuohkujvvfwet-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (ethyl 4-(4-bromo-2,5-dimethylphenyl)-5-methylthiophene-2-carboxylate)
title: InChI=1S/C16H17BrO2S/c1-5-19-16(18)15-8-13(11(4)20-15)12-6-10(3)14(17)7-9(12)2/h6-8H,5H2,1-4H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2991, 2976, 2954, 2921, 2863, 1686, 1647, 1543, 1485, 1474, 1447, 1439, 1388, 1375, 1362, 1332, 1287, 1240, 1187, 1153, 1116, 1075, 1021, 981, 920, 896, 875, 862, 818, 794, 763, 753, 728, 718, 684, 666, 649, 620, 590, 551, 540, 496, 470, 460, 452, 428, 401, 379 cm–1.
DOI: 10.14272/bicfgmwxdyeykb-uhfffaoysa-n.1
title: C16H15BrO2
title: InChI=1S/C16H15BrO2/c1-10-9-15(17)11(2)8-14(10)12-4-6-13(7-5-12)16(18)19-3/h4-9H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C16H15BrO2/c1-10-9-15(17)11(2)8-14(10)12-4-6-13(7-5-12)16(18)19-3/h4-9H,1-3H3). The datasets from the following experiments are available: mass spectrometry (MS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/bicfgmwxdyeykb-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C16H15BrO2/c1-10-9-15(17)11(2)8-14(10)12-4-6-13(7-5-12)16(18)19-3/h4-9H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.09–8.07 (m, 2H, CH), 7.46 (s, 1H, CH), 7.37–7.35 (m, 2H, CH), 7.08 (s, 1H, CH), 3.95 (s, 3H, CO2CH3), 2.39 (s, 3H, ArCH3), 2.20 (s, 3H, ArCH3).
DOI: 10.14272/bicfgmwxdyeykb-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C16H15BrO2/c1-10-9-15(17)11(2)8-14(10)12-4-6-13(7-5-12)16(18)19-3/h4-9H,1-3H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 25 °C): 321/320/319/318 (18/98/23/100) [M]+, 289/287 (36/37) [M–OCH3]+, 243 (14), 240 (13) [M–Br]+, 231 (19), 181 (84), 180 (53), 179 (28), 178 (25), 165 (56), 131 (24), 89 (13). HRMS–EI (m/z): [M]+ calcd for C16H15BrO2, 318.0255; found, 318.0249.
DOI: 10.14272/bicfgmwxdyeykb-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C16H15BrO2/c1-10-9-15(17)11(2)8-14(10)12-4-6-13(7-5-12)16(18)19-3/h4-9H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.1 (CO2CH3), 145.8 (Cq), 140.2 (Cq), 135.4 (Cq), 134.6 (Cq), 134.1 (CH), 131.8 (CH), 129.6 (2C, CH), 129.2 (2C, CH), 129.0 (Cq), 124.3 (Cq), 52.3 (CO2CH3), 22.4 (ArCH3), 19.7 (ArCH3).
DOI: 10.14272/xyikikcuygumny-uhfffaoysa-n.1
title: methyl 4-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate
title: InChI=1S/C22H27BO4/c1-14-13-19(23-26-21(3,4)22(5,6)27-23)15(2)12-18(14)16-8-10-17(11-9-16)20(24)25-7/h8-13H,1-7H3

description: This dataset contains experimental data from a sample (methyl 4-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate, InChI=1S/C22H27BO4/c1-14-13-19(23-26-21(3,4)22(5,6)27-23)15(2)12-18(14)16-8-10-17(11-9-16)20(24)25-7/h8-13H,1-7H3). 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) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/xyikikcuygumny-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 4-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate)
title: InChI=1S/C22H27BO4/c1-14-13-19(23-26-21(3,4)22(5,6)27-23)15(2)12-18(14)16-8-10-17(11-9-16)20(24)25-7/h8-13H,1-7H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.08–8.07 (m, 2H, CH), 7.68 (s, 1H, CH), 7.40–7.38 (m, 2H, CH), 7.05 (s, 1H, CH), 3.94 (s, 3H, CO2CH3), 2.54 (s, 3H, ArCH3), 2.22 (s, 3H, ArCH3), 1.36 (s, 12H, CH3).
DOI: 10.14272/xyikikcuygumny-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 4-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate)
title: InChI=1S/C22H27BO4/c1-14-13-19(23-26-21(3,4)22(5,6)27-23)15(2)12-18(14)16-8-10-17(11-9-16)20(24)25-7/h8-13H,1-7H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 167.2 (CO2CH3), 146.9 (Cq), 143.3 (Cq), 142.5 (Cq), 138.2 (CH), 131.4 (Cq), 131.2 (CH), 129.5 (2C, CH), 129.3 (2C, CH), 128.7 (2C, Cq), 83.6 (2C, Cq), 52.3 (CO2CH3), 25.0 (4C, CH3), 21.8 (ArCH3), 19.7 (ArCH3).
DOI: 10.14272/xyikikcuygumny-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 4-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate)
title: InChI=1S/C22H27BO4/c1-14-13-19(23-26-21(3,4)22(5,6)27-23)15(2)12-18(14)16-8-10-17(11-9-16)20(24)25-7/h8-13H,1-7H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 90 °C): 366 (100) [M]+, 351 (10) [M–CH3]+, 335 (6) [M–OCH3]+, 309 (54), 266 (42), 235 (18). HRMS–EI (m/z): [M]+ calcd for C22H27BO4, 366.2002; found, 366.2001.
DOI: 10.14272/xyikikcuygumny-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 4-[2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoate)
title: InChI=1S/C22H27BO4/c1-14-13-19(23-26-21(3,4)22(5,6)27-23)15(2)12-18(14)16-8-10-17(11-9-16)20(24)25-7/h8-13H,1-7H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C22H27BO4, 366.2002; found, 366.2001.
DOI: 10.14272/iozogpgwsdevkr-uhfffaoysa-n.1
title: C38H34O4
title: InChI=1S/C38H34O4/c1-21-17-33(23(3)15-31(21)27-7-11-29(12-8-27)37(39)40)35-19-26(6)36(20-25(35)5)34-18-22(2)32(16-24(34)4)28-9-13-30(14-10-28)38(41)42/h7-20H,1-6H3,(H,39,40)(H,41,42)

description: This dataset contains experimental data from a sample (InChI=1S/C38H34O4/c1-21-17-33(23(3)15-31(21)27-7-11-29(12-8-27)37(39)40)35-19-26(6)36(20-25(35)5)34-18-22(2)32(16-24(34)4)28-9-13-30(14-10-28)38(41)42/h7-20H,1-6H3,(H,39,40)(H,41,42)). 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) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/iozogpgwsdevkr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C38H34O4/c1-21-17-33(23(3)15-31(21)27-7-11-29(12-8-27)37(39)40)35-19-26(6)36(20-25(35)5)34-18-22(2)32(16-24(34)4)28-9-13-30(14-10-28)38(41)42/h7-20H,1-6H3,(H,39,40)(H,41,42)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, DMSO-d6, ppm) δ = 167.2 (2C, CO2H), 145.7 (2C, Cq), 139.6 (2C, Cq), 133.0 (2C), 132.9 (2C), 132.3 (2C), 131.9 (2C), 131.8 (2C), 131.5 (2C), 131.3 (2C), 130.8 (2C), 129.3 (4C, CH), 129.3 (4C, CH), 128.8 (2C), 19.7 (ArCH3), 19.6 (ArCH3), 19.2 (2C, ArCH3), 19.1 (ArCH3), 18.9 (ArCH3).
DOI: 10.14272/iozogpgwsdevkr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C38H34O4/c1-21-17-33(23(3)15-31(21)27-7-11-29(12-8-27)37(39)40)35-19-26(6)36(20-25(35)5)34-18-22(2)32(16-24(34)4)28-9-13-30(14-10-28)38(41)42/h7-20H,1-6H3,(H,39,40)(H,41,42)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm) δ = 12.96 (bs, 2H, CO2H), 8.03–8.02 (m, 4H, CH), 7.56–7.54 (m, 4H, CH), 7.20 (s, 2H, CH), 7.12–7.10 (m, 2H, CH), 7.07–7.06 (m, 2H, CH), 2.26 (s, 6H, ArCH3), 2.08 (s, 6H, ArCH3), 2.07 (s, 6H, ArCH3).
DOI: 10.14272/iozogpgwsdevkr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C38H34O4/c1-21-17-33(23(3)15-31(21)27-7-11-29(12-8-27)37(39)40)35-19-26(6)36(20-25(35)5)34-18-22(2)32(16-24(34)4)28-9-13-30(14-10-28)38(41)42/h7-20H,1-6H3,(H,39,40)(H,41,42)

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 220 °C): 554 (2) [M]+. HRMS–EI (m/z): [M]+ calcd for C38H34O4, 554.2457; found, 554.2455.
DOI: 10.14272/iozogpgwsdevkr-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C38H34O4/c1-21-17-33(23(3)15-31(21)27-7-11-29(12-8-27)37(39)40)35-19-26(6)36(20-25(35)5)34-18-22(2)32(16-24(34)4)28-9-13-30(14-10-28)38(41)42/h7-20H,1-6H3,(H,39,40)(H,41,42)

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C38H34O4, 554.2457; found, 554.2455.
DOI: 10.14272/dvkfgjnkhrbmjl-uhfffaoysa-n.1
title: 4-[4-[4-(2,5-dimethyl-4-pyridin-4-ylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyridine
title: InChI=1S/C34H32N2/c1-21-17-31(23(3)15-29(21)27-7-11-35-12-8-27)33-19-26(6)34(20-25(33)5)32-18-22(2)30(16-24(32)4)28-9-13-36-14-10-28/h7-20H,1-6H3

description: This dataset contains experimental data from a sample (4-[4-[4-(2,5-dimethyl-4-pyridin-4-ylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyridine, InChI=1S/C34H32N2/c1-21-17-31(23(3)15-29(21)27-7-11-35-12-8-27)33-19-26(6)34(20-25(33)5)32-18-22(2)30(16-24(32)4)28-9-13-36-14-10-28/h7-20H,1-6H3). 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) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/dvkfgjnkhrbmjl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (4-[4-[4-(2,5-dimethyl-4-pyridin-4-ylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyridine)
title: InChI=1S/C34H32N2/c1-21-17-31(23(3)15-29(21)27-7-11-35-12-8-27)33-19-26(6)34(20-25(33)5)32-18-22(2)30(16-24(32)4)28-9-13-36-14-10-28/h7-20H,1-6H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 150 °C): 468 (100) [M]+, 453 (20) [M–CH3]+. HRMS–EI (m/z): [M]+ calcd for C34H32N2, 468.2565; found, 468.2565.
DOI: 10.14272/dvkfgjnkhrbmjl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (4-[4-[4-(2,5-dimethyl-4-pyridin-4-ylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyridine)
title: InChI=1S/C34H32N2/c1-21-17-31(23(3)15-29(21)27-7-11-35-12-8-27)33-19-26(6)34(20-25(33)5)32-18-22(2)30(16-24(32)4)28-9-13-36-14-10-28/h7-20H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.68 (d, 4H, J = 5.0 Hz, CH), 7.36 (d, 4H, J = 5.0 Hz, CH), 7.15 (s, 2H, CH), 7.14–7.13 (m, 2H, CH), 7.06–7.05 (m, 2H, CH), 2.31 (s, 6H, ArCH3), 2.14–2.13 (m, 6H, ArCH3), 2.12 (s, 6H, ArCH3).
DOI: 10.14272/dvkfgjnkhrbmjl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (4-[4-[4-(2,5-dimethyl-4-pyridin-4-ylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyridine)
title: InChI=1S/C34H32N2/c1-21-17-31(23(3)15-29(21)27-7-11-35-12-8-27)33-19-26(6)34(20-25(33)5)32-18-22(2)30(16-24(32)4)28-9-13-36-14-10-28/h7-20H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 149.8 (2C, Cq), 149.6 (4C, CH), 141.8 (Cq), 141.7 (Cq), 139.9 (Cq), 139.9 (Cq), 137.7 (Cq), 137.7 (Cq), 133.8 (Cq), 133.7 (Cq), 132.8 (Cq), 132.7 (Cq), 131.9 (CH), 131.9 (CH), 131.8 (Cq), 131.7 (Cq), 130.7 (2C, CH), 130.6 (CH), 130.6 (CH), 124.3 (4C, CH), 19.8 (ArCH3), 19.7 (ArCH3), 19.4 (3C, ArCH3), 19.3 (ArCH3).
DOI: 10.14272/dvkfgjnkhrbmjl-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (4-[4-[4-(2,5-dimethyl-4-pyridin-4-ylphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyridine)
title: InChI=1S/C34H32N2/c1-21-17-31(23(3)15-29(21)27-7-11-35-12-8-27)33-19-26(6)34(20-25(33)5)32-18-22(2)30(16-24(32)4)28-9-13-36-14-10-28/h7-20H,1-6H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C34H32N2, 468.2565; found, 468.2565.
DOI: 10.14272/rvejtwxbdcftto-uhfffaoysa-n.1
title: C32H28N2
title: InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3

description: This dataset contains experimental data from a sample (InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3). 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) high-resolution mass spectrometry (HRMS) ultraviolet-visible spectrophotometry (UV-VIS)
DOI: 10.14272/rvejtwxbdcftto-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.70 (d, 4H, J = 6.0 Hz, CH), 7.45 (s, 4H, CH), 7.41 (d, 4H, J = 6.0 Hz, CH), 7.28 (s, 2H, CH), 7.19 (s, 2H, CH), 2.38 (s, 6H, ArCH3), 2.34 (s, 6H, ArCH3).
DOI: 10.14272/rvejtwxbdcftto-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 149.9 (2C, Cq), 149.3 (4C, CH), 141.7 (2C, Cq), 139.9 (2C, Cq), 137.9 (2C, Cq), 133.2 (2C, Cq), 132.3 (2C, Cq), 132.3 (2C, CH), 131.4 (2C, CH), 128.9 (4C, CH), 124.4 (4C, CH), 20.2 (2C, ArCH3), 19.9 (2C, ArCH3).
DOI: 10.14272/rvejtwxbdcftto-uhfffaoysa-n/chmo0000292
title: ultraviolet-visible spectrophotometry (UV-VIS) ()
title: InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3

description: dataset for ultraviolet-visible spectrophotometry (UV-VIS) UV-VIS (CH2Cl2), λmax(log ε) = 273 (1.568).
DOI: 10.14272/rvejtwxbdcftto-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 220 °C): 440 (100) [M]+, 425 (3) [M–CH3]+. HRMS–EI (m/z): [M]+ calcd for C32H28N2, 440.2252; found, 440.2246.
DOI: 10.14272/rvejtwxbdcftto-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C32H28N2/c1-21-19-31(27-9-13-33-14-10-27)23(3)17-29(21)25-5-7-26(8-6-25)30-18-24(4)32(20-22(30)2)28-11-15-34-16-12-28/h5-20H,1-4H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C32H28N2, 440.2252; found, 440.2246.
DOI: 10.14272/gwcnghfrhsurhr-uhfffaoysa-n.1
title: methyl 3-(bromomethyl)-4-[2-(bromomethyl)-4-methoxycarbonylphenyl]benzoate
title: InChI=1S/C18H16Br2O4/c1-23-17(21)11-3-5-15(13(7-11)9-19)16-6-4-12(18(22)24-2)8-14(16)10-20/h3-8H,9-10H2,1-2H3

description: This dataset contains experimental data from a sample (methyl 3-(bromomethyl)-4-[2-(bromomethyl)-4-methoxycarbonylphenyl]benzoate, InChI=1S/C18H16Br2O4/c1-23-17(21)11-3-5-15(13(7-11)9-19)16-6-4-12(18(22)24-2)8-14(16)10-20/h3-8H,9-10H2,1-2H3). 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) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/gwcnghfrhsurhr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (methyl 3-(bromomethyl)-4-[2-(bromomethyl)-4-methoxycarbonylphenyl]benzoate)
title: InChI=1S/C18H16Br2O4/c1-23-17(21)11-3-5-15(13(7-11)9-19)16-6-4-12(18(22)24-2)8-14(16)10-20/h3-8H,9-10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.24 (d, 2H, J = 1.5 Hz, CH), 8.05 (dd, 2H, J = 8.0 Hz, J = 1.5 Hz, CH), 7.36 (d, 2H, J = 8.0 Hz, CH), 4.24 (AB system, 4H, ArCH2Br), 3.97 (s, 6H, CO2CH3). Impurities: the spectra contain ca. 5% impurities.
DOI: 10.14272/gwcnghfrhsurhr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) (methyl 3-(bromomethyl)-4-[2-(bromomethyl)-4-methoxycarbonylphenyl]benzoate)
title: InChI=1S/C18H16Br2O4/c1-23-17(21)11-3-5-15(13(7-11)9-19)16-6-4-12(18(22)24-2)8-14(16)10-20/h3-8H,9-10H2,1-2H3

description: dataset for mass spectrometry (MS) EI (m/z, 70 eV, 100 °C): 458/456/454 (6/13/6) [M]+, 431 (8), 425 (9) [M–OCH3]+, 381 (12), 378 (28), 377/375 (57/52) [M–Br]+, 369 (7), 347/345 (6/8) [M–Br–OCH3]+, 343 (6), 331 (14), 319 (15), 317 (6), 306 (24), 305 (17), 304 (25), 303 (11), 297 (55), 295 (28). HRMS–EI (m/z): [M]+ calcd for C18H16Br2O4, 453.9415; found, 453.9415.
DOI: 10.14272/gwcnghfrhsurhr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (methyl 3-(bromomethyl)-4-[2-(bromomethyl)-4-methoxycarbonylphenyl]benzoate)
title: InChI=1S/C18H16Br2O4/c1-23-17(21)11-3-5-15(13(7-11)9-19)16-6-4-12(18(22)24-2)8-14(16)10-20/h3-8H,9-10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 166.3 (2C, CO2CH3), 143.1 (2C, Cq), 136.4 (2C, Cq), 132.1 (2C, CH), 131.2 (2C, Cq), 130.2 (2C, CH), 129.5 (2C, CH), 52.5 (2C, CO2CH3), 30.7 (2C, CH2Br).
DOI: 10.14272/gwcnghfrhsurhr-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) (methyl 3-(bromomethyl)-4-[2-(bromomethyl)-4-methoxycarbonylphenyl]benzoate)
title: InChI=1S/C18H16Br2O4/c1-23-17(21)11-3-5-15(13(7-11)9-19)16-6-4-12(18(22)24-2)8-14(16)10-20/h3-8H,9-10H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–EI (m/z): [M]+ calcd for C18H16Br2O4, 453.9415; found, 453.9415.
DOI: 10.14272/ljdbrgwtxswyjl-uhfffaoysa-n.1
title: C18H16N6O4
title: InChI=1S/C18H16N6O4/c1-27-17(25)11-3-5-15(13(7-11)9-21-23-19)16-6-4-12(18(26)28-2)8-14(16)10-22-24-20/h3-8H,9-10H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H16N6O4/c1-27-17(25)11-3-5-15(13(7-11)9-21-23-19)16-6-4-12(18(26)28-2)8-14(16)10-22-24-20/h3-8H,9-10H2,1-2H3). 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) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/ljdbrgwtxswyjl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H16N6O4/c1-27-17(25)11-3-5-15(13(7-11)9-21-23-19)16-6-4-12(18(26)28-2)8-14(16)10-22-24-20/h3-8H,9-10H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.17 (d, 2H, J = 1.5 Hz, CH), 8.09 (dd, 2H, J = 8.0 Hz, J = 1.5 Hz, CH), 7.30 (d, 2H, J = 8.0 Hz, CH), 4.19–4.09 (AB system, 4H, ArCH2N3), 3.98 (s, 6H, CO2CH3).
DOI: 10.14272/ljdbrgwtxswyjl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C18H16N6O4/c1-27-17(25)11-3-5-15(13(7-11)9-21-23-19)16-6-4-12(18(26)28-2)8-14(16)10-22-24-20/h3-8H,9-10H2,1-2H3

description: dataset for mass spectrometry (MS) FAB (m/z): 381 (11) [M+H]+, 353 (9) [M+H–N2]+, 349 (15) [M–OCH3]+, 311 (25), 310 (100) [M–N2–N3]+, 297 (33), 296 (88) [M–N3–N3]+. HRMS–FAB (m/z): [M + H]+ calcd for C18H17N6O4, 381.1311; found, 381.1311.
DOI: 10.14272/ljdbrgwtxswyjl-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H16N6O4/c1-27-17(25)11-3-5-15(13(7-11)9-21-23-19)16-6-4-12(18(26)28-2)8-14(16)10-22-24-20/h3-8H,9-10H2,1-2H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M + H]+ calcd for C18H17N6O4, 381.1311; found, 381.1311.
DOI: 10.14272/ljdbrgwtxswyjl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H16N6O4/c1-27-17(25)11-3-5-15(13(7-11)9-21-23-19)16-6-4-12(18(26)28-2)8-14(16)10-22-24-20/h3-8H,9-10H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (125 MHz, CDCl3, ppm) δ = 166.4 (2C, CO2CH3), 143.4 (2C, Cq), 134.2 (2C, Cq), 130.9 (2C, Cq), 130.8 (2C, CH), 130.1 (2C, CH), 129.6 (2C, CH), 52.6 (2C, CO2CH3), 52.4 (2C, CH2N3).
DOI: 10.14272/wkywopsojfxjnj-uhfffaoysa-n.1
title: 3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid
title: InChI=1S/C16H12N6O4/c17-21-19-7-11-5-9(15(23)24)1-3-13(11)14-4-2-10(16(25)26)6-12(14)8-20-22-18/h1-6H,7-8H2,(H,23,24)(H,25,26)

description: This dataset contains experimental data from a sample (3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid, InChI=1S/C16H12N6O4/c17-21-19-7-11-5-9(15(23)24)1-3-13(11)14-4-2-10(16(25)26)6-12(14)8-20-22-18/h1-6H,7-8H2,(H,23,24)(H,25,26)). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS)
DOI: 10.14272/wkywopsojfxjnj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (3-(azidomethyl)-4-[2-(azidomethyl)-4-carboxyphenyl]benzoic acid)
title: InChI=1S/C16H12N6O4/c17-21-19-7-11-5-9(15(23)24)1-3-13(11)14-4-2-10(16(25)26)6-12(14)8-20-22-18/h1-6H,7-8H2,(H,23,24)(H,25,26)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm) δ = 13.26 (bs, 2H, CO2H), 8.13 (d, 2H, J = 1.5 Hz, CH), 8.00 (dd, 2H, J = 7.5 Hz, J = 1.5 Hz, CH), 7.37 (d, 2H, J = 7.5 Hz, CH), 4.34–4.19 (AB system, 4H, CH2N3).