cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 918 (1), 679 (6), 665 (7), 664 (32), 663 (75) [C35H21N9O6]3+, 662 (44), 661 (15), 649 (6), 648 (19), 647 (41), 646 (5), 531 (10), 530 (22), 459 (5), 441 (8), 308 (5), 307 (20), 289 (13), 219 (12), 217 (5), 206 (11), 203 (5), 195 (5), 191 (14), 189 (5), 175 (6), 167 (10), 166 (8), 165 (9), 163 (6), 161 (6), 159 (9), 157 (5), 156 (8), 155 (30), 154 (100), 153 (9), 152 (13), 150 (6), 149 (7), 147 (15), 145 (8), 143 (7), 141 (6), 140 (5), 139 (20), 138 (37), 137 (54), 136 (73), 135 (8), 133 (8), 132 (5), 131 (12), 130 (5), 129 (9), 128 (11), 127 (5), 124 (10), 123 (10), 122 (7), 121 (14), 120 (14), 119 (16), 117 (10), 116 (5), 115 (14), 111 (8), 109 (18), 108 (9), 107 (29), 106 (9), 105 (19), 104 (5), 103 (5), 97 (18), 95 (31), 94 (5), 93 (16), 92 (7), 91 (40), 90 (13), 89 (21).
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, Chloroform-d): δ = 161.6 (3C), 147.5 (3C), 135.0 (3C), 132.3 (6C), 130.8 (3C), 128.0 (3C), 127.5 (6C), 123.2 (3C), 123.0 (3C), 54.1 (3C).
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3122 (w), 2952 (w), 2924 (w), 2850 (w), 1731 (vs), 1591 (m), 1553 (w), 1472 (s), 1432 (s), 1408 (w), 1373 (w), 1344 (w), 1298 (w), 1239 (vs), 1186 (m), 1140 (m), 1098 (w), 1068 (m), 1024 (vs), 1009 (vs), 982 (s), 972 (m), 888 (m), 820 (vs), 764 (m), 742 (w), 720 (m), 701 (w), 686 (w), 659 (w), 616 (m), 605 (m), 510 (s), 482 (w), 467 (w), 445 (m), 415 (w), 401 (w), 380 (m) cm–1.
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M + H]+ calcd for C36H25O6N979Br3: 915.9472; found 915.9473.
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3): δ = 8.28 (s, 3H, CH), 7.78–7.76 (m, 6H, CArH), 7.63–7.58 (m, 6H, CArH), 3.53 (s, 9H, CH3).
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n.1
title: Triethyl-2,4,6-tris(4-(4-bromophenyl)-1H-1,2,3-triazol-1-yl)benzene-1,3,5-tricarboxylate
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) high-resolution mass spectrometry (HRMS) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) correlation spectroscopy (COSY) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/hijxlljbvnqjme-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C36H24Br3N9O6/c1-52-34(49)28-31(46-16-25(40-43-46)19-4-10-22(37)11-5-19)29(35(50)53-2)33(48-18-27(42-45-48)21-8-14-24(39)15-9-21)30(36(51)54-3)32(28)47-17-26(41-44-47)20-6-12-23(38)13-7-20/h4-18H,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/gstzjtyyymcapj-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3): δ [ppm] = 8.88 (s, 6H, NH2), 4.05 (s, 6H,CH2), 1.03 (s, 27H, CH3).
DOI: 10.14272/gstzjtyyymcapj-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3463 (s), 3306 (w), 3278 (w), 3242 (w), 2959 (w), 2904 (w), 2898 (w), 2887 (w), 2868 (w), 1655 (s), 1570 (vs), 1523 (vs), 1475 (m), 1431 (s), 1397 (w), 1366 (m), 1269 (w), 1221 (vs), 1071 (vs), 1037 (m), 977 (vs), 949 (m), 938 (w), 928 (m), 916 (w), 888 (w), 810 (vs), 758 (w), 730 (w), 671 (s), 527 (w), 482 (vs), 449 (vs), 431 (vs), 402 (vs) cm–1.
DOI: 10.14272/gstzjtyyymcapj-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 467 (14), 466 (55) [M+H]+, 465 (100) [M]+, 379 (13), 378 (63), 263 (11), 238 (13), 220 (15), 193 (14).
DOI: 10.14272/gstzjtyyymcapj-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M]+ calcd for C24H39O6N3: 465.2833; found 465.2835.
DOI: 10.14272/gstzjtyyymcapj-uhfffaoysa-n.1
title: Tri(iso-Butyl) 2,4,6-triaminobenzene-1,3,5-tricarboxylate
title: InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3

description: This dataset contains experimental data from a sample (InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3). The datasets from the following experiments are available: fast-atom bombardment mass spectrometry (FABMS) high-resolution mass spectrometry (HRMS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/gstzjtyyymcapj-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C24H39N3O6/c1-22(2,3)10-31-19(28)13-16(25)14(20(29)32-11-23(4,5)6)18(27)15(17(13)26)21(30)33-12-24(7,8)9/h10-12,25-27H2,1-9H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d): δ [ppm] = 169.0 (3C), 159.4 (3C), 86.7 (3C), 74.2 (3C), 31.3 (3C), 26.9 (9C).
DOI: 10.14272/kopnhbuftqtrii-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3091 (vw), 3067 (vw), 3034 (vw), 2953 (vw), 2891 (vw), 2112 (vs), 1725 (vs), 1564 (vs), 1497 (w), 1455 (m), 1417 (s), 1370 (s), 1279 (vs), 1255 (vs), 1198 (vs), 1157 (s), 1123 (vs), 1081 (m), 1028 (m), 997 (s), 976 (s), 939 (s), 908 (s), 861 (m), 849 (m), 826 (m), 747 (vs), 696 (vs), 613 (m), 579 (m), 527 (m), 503 (m), 462 (m) cm–1.
DOI: 10.14272/kopnhbuftqtrii-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d): δ [ppm] = 163.0 (3C), 137.8 (3C), 134.2 (3C), 128.9 (3C), 128.9 (6C), 128.7 (6C), 119.1 (3C), 68.6 (3C).
DOI: 10.14272/kopnhbuftqtrii-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3): δ [ppm] = 7.44–7.36 (m, 15H, ArH), 5.38 (s, 6H, CH2).
DOI: 10.14272/kopnhbuftqtrii-uhfffaoysa-n.1
title: Tribenzyl-2,4,6-triazidobenzene-1,3,5-tricarboxylate
title: InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2

description: This dataset contains experimental data from a sample (InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/kopnhbuftqtrii-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 603 (2) [M]+, 577 (3), 511 (2), 510 (3), 497 (2), 496 (10) [C23H14N9O5]+, 470 (2), 386 (2), 296 (2), 289 (2), 283 (2), 242 (3), 240 (2), 228 (2), 206 (2), 197 (4), 195 (5), 193 (2), 192 (2), 191 (2), 189 (2), 182 (4), 181 (7), 180 (3), 179 (4), 178 (3), 168 (2), 167 (4), 166 (3), 165 (5), 164 (2), 161 (2), 157 (2), 155 (5), 154 (15), 153 (4), 152 (4), 151 (2), 150 (2), 149 (3), 147 (3), 145 (2), 144 (2), 141 (2), 139 (7), 138 (7), 137 (10), 136 (11), 133 (2), 131 (5), 129 (2), 128 (3), 123 (2), 121 (2), 120 (2), 119 (4), 117 (2), 115 (4), 109 (3), 107 (7), 106 (6), 105 (6), 104 (2), 97 (2), 95 (12), 93 (2), 92 (22), 91 (100), 89 (11).
DOI: 10.14272/kopnhbuftqtrii-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C30H21N9O6/c31-37-34-25-22(28(40)43-16-19-10-4-1-5-11-19)26(35-38-32)24(30(42)45-18-21-14-8-3-9-15-21)27(36-39-33)23(25)29(41)44-17-20-12-6-2-7-13-20/h1-15H,16-18H2

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M]+ calcd for C30H21O6N9: 603.1609; found 603.1612.
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3125 (vw), 3080 (w), 3065 (w), 2953 (w), 1734 (vs), 1588 (m), 1493 (w), 1475 (m), 1451 (w), 1432 (s), 1391 (w), 1374 (w), 1341 (w), 1310 (vw), 1283 (w), 1235 (vs), 1201 (m), 1160 (w), 1142 (w), 1072 (w), 1014 (vs), 984 (s), 912 (w), 888 (m), 840 (m), 807 (w), 789 (vw), 765 (vs), 708 (w), 693 (vs), 664 (w), 615 (w), 586 (w), 545 (w), 511 (m), 482 (w), 456 (w), 426 (w), 416 (w), 394 (w), 387 (w) cm–1.
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M + H]+ calcd for C36H28O6N9: 682.2157; found 682.2156.
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3): δ [ppm] = 8.27 (s, 3H, CH), 7.93–7.91 (m, 6H, ArH), 7.52–7.48 (m, 6H, ArH), 7.45–7.40 (m, 3H, ArH), 3.54 (s, 9H, CH3).
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000599
title: correlation spectroscopy (COSY) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for correlation spectroscopy (COSY)
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n.1
title: Trimethyl-2,4,6-tris(4-phenyl-1H-1,2,3-triazol-1-yl)benzene-1,3,5-tricarboxylate
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) correlation spectroscopy (COSY) heteronuclear single quantum coherence (HSQC) heteronuclear multiple bond coherence (HMBC) fast-atom bombardment mass spectrometry (FABMS) high-resolution mass spectrometry (HRMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000604
title: heteronuclear single quantum coherence (HSQC) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for heteronuclear single quantum coherence (HSQC)
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 682 (9) [M+H]+, 663 (8), 313 (9), 308 (5), 307 (25), 290 (7), 289 (14), 217 (10), 167 (7), 166 (7), 165 (7), 157 (6), 156 (8), 155 (32), 154 (100), 153 (16), 152 (9), 150 (5), 149 (5), 146 (7), 139 (20), 138 (63), 137 (98), 136 (63), 135 (8), 129 (8), 128 (5), 124 (9), 123 (8), 122 (7), 121 (10), 120 (12), 119 (8), 115 (6), 111 (8), 109 (16), 108 (13), 107 (23), 106 (7), 105 (12), 99 (5), 97 (20), 95 (20), 93 (17), 91 (17), 90 (21), 89 (15).
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d): δ [ppm] = 161.7 (3C), 148.4 (3C), 135.0 (3C), 130.8(3C), 129.2 (6C), 129.1 (6C), 129.1 (3C), 126.1 (3C), 122.9 (3C), 54.0 (3C).
DOI: 10.14272/ssvweqxutxdptl-uhfffaoysa-n/chmo0000601
title: heteronuclear multiple bond coherence (HMBC) ()
title: InChI=1S/C36H27N9O6/c1-49-34(46)28-31(43-19-25(37-40-43)22-13-7-4-8-14-22)29(35(47)50-2)33(45-21-27(39-42-45)24-17-11-6-12-18-24)30(36(48)51-3)32(28)44-20-26(38-41-44)23-15-9-5-10-16-23/h4-21H,1-3H3

description: dataset for heteronuclear multiple bond coherence (HMBC)
DOI: 10.14272/dhwxsonnlzcpdn-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 376 (17) [M+H]+, 348 (15), 308 (10), 307 (25), 289 (14), 155 (28), 154 (100), 153 (11), 139 (19), 138 (36), 137 (83), 136 (70), 124 (15), 120 (13), 107 (26), 106 (10), 105 (12), 95 (10), 91 (15), 90 (20), 89 (17).
DOI: 10.14272/dhwxsonnlzcpdn-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3): δ [ppm] = 3.98 (s, 9H,CH3).
DOI: 10.14272/dhwxsonnlzcpdn-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2953 (w), 2122 (vs), 2102 (s), 1970 (w), 1962 (w), 1949 (w), 1921 (vw), 1741 (vs), 1723 (vs), 1561 (vs), 1453 (w), 1409 (vs), 1387 (s), 1327 (s), 1298 (vs), 1249 (s), 1213 (vs), 1194 (vs), 1181 (vs), 1157 (vs), 1118 (vs), 1007 (vs), 946 (m), 931 (vs), 875 (m), 860 (m), 790 (s), 744 (m), 687 (s), 657 (w), 612 (m), 584 (s), 555 (m), 524 (s), 483 (w), 460 (w), 443 (w), 421 (m), 388 (w) cm–1.
DOI: 10.14272/dhwxsonnlzcpdn-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d): δ [ppm] = 163.6 (3C, CO2Me), 137.7 (3C, CAr-NH2), 118.7 (3C, CArCO2Me), 53.2 (3C, CH3).
DOI: 10.14272/dhwxsonnlzcpdn-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M + H]+ calcd for C12H10O6N9: 376.0749; found 376.0749.
DOI: 10.14272/dhwxsonnlzcpdn-uhfffaoysa-n.1
title: Trimethyl-2,4,6-triazidobenzene-1,3,5-tricarboxylate
title: InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3

description: This dataset contains experimental data from a sample (InChI=1S/C12H9N9O6/c1-25-10(22)4-7(16-19-13)5(11(23)26-2)9(18-21-15)6(12(24)27-3)8(4)17-20-14/h1-3H3). The datasets from the following experiments are available: high-resolution mass spectrometry (HRMS) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/roxlwzlnqxfred-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (100 MHz, Chloroform-d): δ [ppm] = 162.9 (3C), 137.3 (3C), 120.8 (3C), 71.3 (3C), 21.7 (6C).
DOI: 10.14272/roxlwzlnqxfred-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA), m/z (%): 547 (24), 541 (15), 503 (36), 497 (16), 460 (10) [M+H]+, 459 (47) [M]+, 453 (15), 415 (44), 409 (12), 371 (39), 327 (27), 283 (14), 219 (12), 189 (12), 188 (38), 187 (10), 186 (18), 179 (12), 178 (16), 177 (14), 176 (15), 175 (14), 173 (11), 167 (14), 166 (13), 165 (11), 163 (13), 162 (19), 161 (18), 160 (31), 159 (18), 155 (24), 154 (100), 153 (11), 152 (15), 151 (11), 150 (13), 149 (15), 147 (56), 145 (14), 143 (13), 139 (16), 138 (33), 137 (83), 136 (89), 135 (14), 134 (13), 133 (13), 131 (28), 129 (15), 128 (15), 124 (13), 123 (10), 121 (12), 120 (22), 119 (22), 117 (19), 115 (21), 111 (14), 109 (21), 108 (13), 107 (37), 106 (12), 105 (25), 103 (10), 97 (36), 95 (35), 94 (10), 93 (21), 92 (10), 91 (56), 90 (21), 89 (32).
DOI: 10.14272/roxlwzlnqxfred-uhfffaoysa-n/chmo0000498
title: high-resolution mass spectrometry (HRMS) ()
title: InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3

description: dataset for high-resolution mass spectrometry (HRMS) HRMS–FAB (m/z): [M]+ calcd for C18H21O6N9: 459.1609; found 459.1609.
DOI: 10.14272/roxlwzlnqxfred-uhfffaoysa-n.1
title: Tri(isopropyl)-2,4,6-triazidobenzene-1,3,5-tricarboxylate
title: InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3

description: This dataset contains experimental data from a sample (InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) high-resolution mass spectrometry (HRMS)
DOI: 10.14272/roxlwzlnqxfred-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C18H21N9O6/c1-7(2)31-16(28)10-13(22-25-19)11(17(29)32-8(3)4)15(24-27-21)12(14(10)23-26-20)18(30)33-9(5)6/h7-9H,1-6H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3): δ [ppm] = 5.32 (sept, J = 6.1 Hz, 3H, CH), 1.41 (d, J = 6.3 Hz, 18H, CH3).