cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/dbgfkoubapggjq-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (2-[4-(11-diphenylphosphoryl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)phenyl]pyridine)
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-19-31-18-14-29(16-20-34(39)21-17-30)27-37(31)32-22-24-33(25-23-32)38-13-7-8-26-40-38/h1-14,17-18,21-28H,15-16,19-20H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3053 (w), 3007 (w), 2966 (w), 2925 (w), 2890 (w), 2851 (w), 1701 (vw), 1584 (w), 1572 (w), 1459 (m), 1432 (s), 1394 (w), 1292 (w), 1251 (vw), 1179 (vs), 1160 (w), 1136 (w), 1118 (s), 1105 (m), 1067 (w), 1026 (w), 1011 (w), 997 (w), 989 (w), 959 (w), 950 (w), 914 (w), 897 (w), 853 (m), 847 (m), 786 (s), 766 (w), 745 (s), 731 (m), 718 (vs), 711 (vs), 694 (vs), 654 (m), 642 (w), 633 (w), 615 (w), 557 (vs), 537 (vs), 524 (vs), 507 (vs), 490 (s), 466 (m), 443 (s), 426 (w), 409 (w), 399 (m), 392 (m), 377 (w) cm–1.
DOI: 10.14272/dbgfkoubapggjq-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (2-[4-(11-diphenylphosphoryl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)phenyl]pyridine)
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-19-31-18-14-29(16-20-34(39)21-17-30)27-37(31)32-22-24-33(25-23-32)38-13-7-8-26-40-38/h1-14,17-18,21-28H,15-16,19-20H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3, ppm) δ = 8.72 (dt, J = 4.9, 1.4 Hz, 1H, HAr), 7.95 (d, J = 8.3 Hz, 2H, HAr), 7.93–7.86 (m, 2H, HAr), 7.83–7.65 (m, 6H, HAr), 7.58–7.47 (m, 3H, HAr), 7.47–7.40 (m, 1H, HAr), 7.40–7.33 (m, 2H, HAr), 7.25–7.19 (m, 2H, HAr), 6.81–6.68 (m, 3H, HAr), 6.68–6.59 (m, 2H, HAr), 3.70 (dd, J = 13.5, 9.1 Hz, 1H, HPc), 3.45 (ddd, J = 12.4, 10.3, 6.2 Hz, 1H, HPc), 3.37–3.26 (m, 1H, HPc), 3.15–3.01 (m, 1H, HPc), 2.93–2.80 (m, 2H, HPc), 2.80–2.70 (m, 1H, HPc), 2.13 (dt, J = 13.3, 8.8 Hz, 1H, HPc). Impurities: The spectrum contains 1% toluene and silicon grease as impurity.
DOI: 10.14272/dbgfkoubapggjq-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (2-[4-(11-diphenylphosphoryl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)phenyl]pyridine)
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-19-31-18-14-29(16-20-34(39)21-17-30)27-37(31)32-22-24-33(25-23-32)38-13-7-8-26-40-38/h1-14,17-18,21-28H,15-16,19-20H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3, ppm) δ = 157.5 (Cq, CAr), 149.8 (+, CH, CAr), 145.9 (d, J = 8.2 Hz, Cq, CAr), 141.3 (Cq, CAr), 140.5 (Cq, CAr), 140.1 (Cq, CAr), 139.6 (d, J = 13.1 Hz, Cq, CAr), 137.6 (Cq, CAr), 136.9 (d, J = 3.1 Hz, Cq, CAr), 136.7 (+, CH, CAr), 136.6 (+, CH, CAr), 136.5 (d, J = 103.4 Hz, Cq, CAr), 135.7 (+, d, J = 11.8 Hz, CH, CAr), 135.4 (+, CH, CAr), 134.0 (+, d, J = 13.0 Hz, CH, CAr), 133.4 (+, CH, CAr), 132.4 (d, J = 102.4 Hz, Cq, CAr), 132.2 (+, d, J = 8.7 Hz, 2C, CH, CAr), 131.6 (+, d, J = 2.8 Hz, CH, CAr), 131.3 (+, CH, CAr), 131.3 (+, d, J = 2.6 Hz, CH, CAr), 130.9 (+, d, J = 9.4 Hz, 2C, CH, CAr), 130.0 (+, 2C, CH, CAr), 129.1 (d, J = 106.0 Hz, Cq, CAr), 128.4 (+, d, J = 7.7 Hz, 2C, CH, CAr), 128.3 (+, d, J = 7.4 Hz, 2C, CH, CAr), 127.0 (+, 2C, CH, CAr), 122.0 (+, CH, CAr), 120.5 (+, CH, CAr), 36.1 (–, d, J = 4.7 Hz, CH2), 35.5 (–, CH2), 35.0 (–, CH2), 33.3 (–, CH2). Impurities: The spectrum contains 1% toluene according to 1H NMR and silicon grease as impurity.
DOI: 10.14272/vyapefwvtaxfrx-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C30H29N/c1-21-8-9-22(2)28(18-21)29-19-26-17-15-24-12-10-23(11-13-24)14-16-25(29)20-30(26)31-27-6-4-3-5-7-27/h3-13,18-20,31H,14-17H2,1-2H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, C6D6, ppm) δ = 7.71 (s, 1H, HAr), 7.25–7.20 (m, 3H, HAr), 7.17 (dd, J = 7.7, 1.8 Hz, 1H, HAr), 7.13 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 7.05–6.98 (m, 3H, HAr), 6.94 (t, J = 7.3 Hz, 1H, HAr), 6.59 (s, 1H, HAr), 6.55 (dd, J = 7.9, 1.8 Hz, 1H, HAr), 6.34 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 5.63 (s, 1H, HAr), 5.23 (s, 1H, NH), 3.05 (ddd, J = 13.8, 9.4, 1.9 Hz, 1H, CH2), 2.99–2.84 (m, 3H, CH2), 2.78–2.57 (m, 3H, CH2), 2.54 (s, 3H, CH3), 2.48 (ddd, J = 13.9, 10.2, 7.0 Hz, 1H, CH2), 2.30 (s, 3H, CH3). Impurities: The spectrum contains ethyl acetate and H-grease.
DOI: 10.14272/dbgfkoubapggjq-uhfffaoysa-n.2
title: C39H32NOP
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-19-31-18-14-29(16-20-34(39)21-17-30)27-37(31)32-22-24-33(25-23-32)38-13-7-8-26-40-38/h1-14,17-18,21-28H,15-16,19-20H2

description: This dataset contains experimental data from a sample (2-[4-(11-diphenylphosphoryl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)phenyl]pyridine, InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-19-31-18-14-29(16-20-34(39)21-17-30)27-37(31)32-22-24-33(25-23-32)38-13-7-8-26-40-38/h1-14,17-18,21-28H,15-16,19-20H2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR)
DOI: 10.14272/dbgfkoubapggjq-uhfffaoysa-n/chmo0000739.1
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (2-[4-(11-diphenylphosphoryl-5-tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaenyl)phenyl]pyridine)
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-19-31-18-14-29(16-20-34(39)21-17-30)27-37(31)32-22-24-33(25-23-32)38-13-7-8-26-40-38/h1-14,17-18,21-28H,15-16,19-20H2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, CDCl3, ppm) δ = 23.4 (s).
DOI: 10.14272/vyapefwvtaxfrx-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C30H29N/c1-21-8-9-22(2)28(18-21)29-19-26-17-15-24-12-10-23(11-13-24)14-16-25(29)20-30(26)31-27-6-4-3-5-7-27/h3-13,18-20,31H,14-17H2,1-2H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, C6D6, ppm) δ = 143.8 (Cq), 141.7 (Cq), 139.8 (Cq), 139.5 (Cq), 139.52 (Cq), 139.2 (Cq), 136.0 (+, CArH), 135.9 (Cq), 135.5 (Cq), 133.8 (Cq), 133.3 (+, CArH), 131.4 (+, CArH), 130.8 (Cq), 130.6 (+, CArH), 130.1 (+, CArH), 129.5 (+, CArH), 128.4 (+, 2C, CArH), 128.2 (+, CArH), 128.0 (+, 2C, CArH), 126.9 (+, CArH), 120.6 (+, CArH), 116.8 (+, CArH), 34.9 (–, CH2), 33.8 (–, CH2), 33.7 (–, CH2), 33.1 (–, CH2), 21.5 (+, CH3), 20.2 (+, CH3). Impurities: The spectrum contains ethyl acetate and H-grease.
DOI: 10.14272/vyapefwvtaxfrx-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C30H29N/c1-21-8-9-22(2)28(18-21)29-19-26-17-15-24-12-10-23(11-13-24)14-16-25(29)20-30(26)31-27-6-4-3-5-7-27/h3-13,18-20,31H,14-17H2,1-2H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA) m/z = 403 [M]+.HRMS (FAB, [M]+, C30H29N): calcd. 403.2300; found 403.2299.
DOI: 10.14272/vyapefwvtaxfrx-uhfffaoysa-n.1
title: C30H29N
title: InChI=1S/C30H29N/c1-21-8-9-22(2)28(18-21)29-19-26-17-15-24-12-10-23(11-13-24)14-16-25(29)20-30(26)31-27-6-4-3-5-7-27/h3-13,18-20,31H,14-17H2,1-2H3

description: This dataset contains experimental data from a sample (InChI=1S/C30H29N/c1-21-8-9-22(2)28(18-21)29-19-26-17-15-24-12-10-23(11-13-24)14-16-25(29)20-30(26)31-27-6-4-3-5-7-27/h3-13,18-20,31H,14-17H2,1-2H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vyapefwvtaxfrx-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C30H29N/c1-21-8-9-22(2)28(18-21)29-19-26-17-15-24-12-10-23(11-13-24)14-16-25(29)20-30(26)31-27-6-4-3-5-7-27/h3-13,18-20,31H,14-17H2,1-2H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3373 (w), 3010 (w), 2959 (w), 2921 (m), 2873 (w), 2849 (w), 1588 (s), 1494 (vs), 1483 (vs), 1452 (w), 1432 (vs), 1412 (w), 1398 (w), 1380 (w), 1322 (w), 1307 (m), 1289 (w), 1278 (w), 1247 (m), 1225 (w), 1184 (w), 1174 (w), 1156 (w), 1143 (w), 1102 (w), 1098 (w), 1075 (w), 1033 (w), 901 (w), 881 (m), 820 (s), 793 (m), 749 (vs), 717 (s), 696 (s), 650 (w), 605 (m), 528 (w), 518 (m), 493 (m), 460 (vs), 414 (m), 380 (m) cm–1.
DOI: 10.14272/gdempluytwnhbe-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H27NO/c1-31-27-17-15-23(16-18-27)28-19-25-14-12-22-9-7-21(8-10-22)11-13-24(28)20-29(25)30-26-5-3-2-4-6-26/h2-10,15-20,30H,11-14H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, C6D6, ppm) δ = 7.45 (d, J = 8.6 Hz, 2H, HAr), 7.16–7.13 (m, 2H, HAr), 7.02–6.96 (m, 3H, HAr), 6.94–6.88 (m, 2H, HAr), 6.85 (t, J = 7.3 Hz, 1H, HAr), 6.81 (dd, J = 7.9, 1.9 Hz, 1H, HAr), 6.50 (s, 1H, HAr), 6.40 (dd, J = 7.8, 1.8 Hz, 1H, HAr), 6.26 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 5.68 (s, 1H, HAr), 5.14 (s, 1H, NH), 3.43 (s, 3H, CH3), 3.42–3.38 (m, 1H, CH2), 2.97 (ddd, J = 13.7, 9.2, 2.0 Hz, 1H, CH2), 2.91–2.78 (m, 2H, CH2), 2.67–2.47 (m, 3H, CH2), 2.39 (ddd, J = 13.7, 10.1, 7.2 Hz, 1H, CH2). Impurities: The spectrum contains ethyl acetate, acetone and H-grease as impurity.
DOI: 10.14272/gdempluytwnhbe-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H27NO/c1-31-27-17-15-23(16-18-27)28-19-25-14-12-22-9-7-21(8-10-22)11-13-24(28)20-29(25)30-26-5-3-2-4-6-26/h2-10,15-20,30H,11-14H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, C6D6, ppm) δ = 159.2 (Cq), 144.2 (Cq), 139.5 (Cq), 139.4 (Cq), 139.4 (Cq), 138.1 (Cq), 137.4 (Cq), 135.6 (+, CArH), 134.4 (Cq), 133.0 (+, CArH), 131.6 (+, CArH), 131.3 (Cq), 130.9 (+, CArH), 130.4 (+, CArH), 129.6 (+, 2C, CArH), 128.9 (+, 2C, CArH), 128.4 (+, 2C, CArH), 128.2 (+, CArH), 120.6 (+, CArH), 116.6 (+, CArH), 114.5 (+, CArH), 54.9 (+, OCH3), 34.7 (–, CH2), 34.4 (–, CH2), 33.9 (–, CH2), 33.8 (–, CH2).
DOI: 10.14272/gdempluytwnhbe-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C29H27NO/c1-31-27-17-15-23(16-18-27)28-19-25-14-12-22-9-7-21(8-10-22)11-13-24(28)20-29(25)30-26-5-3-2-4-6-26/h2-10,15-20,30H,11-14H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 405 (98) [M]+.HRMS (FAB, [M]+, C29H27N): calc. 405.2093; found 405.2093.
DOI: 10.14272/gdempluytwnhbe-uhfffaoysa-n.1
title: C29H27NO
title: InChI=1S/C29H27NO/c1-31-27-17-15-23(16-18-27)28-19-25-14-12-22-9-7-21(8-10-22)11-13-24(28)20-29(25)30-26-5-3-2-4-6-26/h2-10,15-20,30H,11-14H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C29H27NO/c1-31-27-17-15-23(16-18-27)28-19-25-14-12-22-9-7-21(8-10-22)11-13-24(28)20-29(25)30-26-5-3-2-4-6-26/h2-10,15-20,30H,11-14H2,1H3). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR)
DOI: 10.14272/gdempluytwnhbe-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H27NO/c1-31-27-17-15-23(16-18-27)28-19-25-14-12-22-9-7-21(8-10-22)11-13-24(28)20-29(25)30-26-5-3-2-4-6-26/h2-10,15-20,30H,11-14H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3360 (w), 2955 (w), 2929 (m), 2888 (w), 2849 (w), 2832 (w), 1605 (s), 1592 (s), 1574 (m), 1514 (w), 1494 (vs), 1483 (vs), 1459 (s), 1452 (s), 1431 (vs), 1412 (m), 1374 (w), 1307 (s), 1288 (s), 1241 (vs), 1191 (w), 1174 (vs), 1116 (w), 1108 (w), 1095 (w), 1081 (w), 1034 (vs), 1013 (w), 997 (w), 907 (w), 885 (m), 836 (vs), 820 (m), 802 (m), 749 (vs), 715 (m), 694 (vs), 619 (m), 540 (m), 511 (s), 501 (s), 486 (s) cm–1.
DOI: 10.14272/rtyufozcbwiees-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C34H29N/c1-4-10-28(11-5-1)33-24-30-23-21-27-18-16-26(17-19-27)20-22-29(33)25-34(30)35(31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-19,24-25H,20-23H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.51 (d, J = 6.7 Hz, 2H, HAr), 7.45 (t, J = 7.7 Hz, 2H, HAr), 7.35–7.30 (m, 5H, HAr), 7.25–7.22 (m, 4H, HAr), 7.17 (dd, J = 7.8, 1.8 Hz, 1H, HAr), 7.15–7.10 (m, 2H, HAr), 6.75 (qd, J = 7.8, 1.8 Hz, 2H, HAr), 6.45 (s, 1H, HAr), 6.39 (dd, J = 8.0, 1.8 Hz, 1H, HAr), 5.82 (s, 1H, HAr), 3.46–3.39 (m, 1H, CH2), 3.15 (ddd, J = 13.2, 9.5, 5.6 Hz, 1H, CH2), 3.01 (ddd, J = 13.4, 9.9, 3.8 Hz, 1H, CH2), 2.83 (ddd, J = 13.6, 9.5, 3.8 Hz, 1H, CH2), 2.77–2.69 (m, 1H, CH2), 2.61–2.46 (m, 3H, CH2). Impurities: The spectrum contains ethyl acetate and H-grease as impurity.
DOI: 10.14272/rtyufozcbwiees-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C34H29N/c1-4-10-28(11-5-1)33-24-30-23-21-27-18-16-26(17-19-27)20-22-29(33)25-34(30)35(31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-19,24-25H,20-23H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 451(95) [M]+. HRMS (FAB, [M]+, C34H29N): calcd 451.2300; found 451.2298.
DOI: 10.14272/rtyufozcbwiees-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C34H29N/c1-4-10-28(11-5-1)33-24-30-23-21-27-18-16-26(17-19-27)20-22-29(33)25-34(30)35(31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-19,24-25H,20-23H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3390 (m), 3014 (w), 2993 (w), 2955 (w), 2919 (w), 2893 (w), 2853 (w), 2830 (w), 1589 (vs), 1500 (vs), 1485 (vs), 1449 (m), 1429 (vs), 1407 (w), 1388 (w), 1313 (s), 1285 (m), 1259 (m), 1235 (vs), 1203 (w), 1173 (m), 1162 (m), 1142 (w), 1129 (w), 1106 (m), 1075 (w), 1050 (w), 1024 (s), 992 (w), 977 (w), 960 (w), 948 (w), 895 (s), 875 (w), 851 (w), 822 (w), 800 (m), 790 (w), 754 (vs), 718 (s), 710 (s), 697 (vs), 636 (m), 616 (w), 599 (m), 571 (w), 538 (w), 526 (w), 510 (s), 501 (vs), 480 (s), 462 (m), 438 (m), 402 (vs), 380 (vs) cm–1.
DOI: 10.14272/rtyufozcbwiees-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C34H29N/c1-4-10-28(11-5-1)33-24-30-23-21-27-18-16-26(17-19-27)20-22-29(33)25-34(30)35(31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-19,24-25H,20-23H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 149.2 (2C, Cq), 145.7 (Cq), 140.8 (Cq), 140.0 (Cq), 139.1 (Cq), 137.3 (Cq), 137.0 (Cq), 135.8 (+, CArH), 132.1 (+, CArH), 131.6 (+, CArH), 130.7 (+, CArH), 129.9 (+, CArH), 129.6 (+, CArH), 129.5 (+, 2C, CArH), 129.5 (+, 4C, CArH), 128.6 (+, 2C, CArH), 126.5 (+, CArH), 126.3 (+, 4C, CArH), 125.6 (+, CArH), 124.3 (+, 2C, CArH), 35.2 (–, CH2), 34.4 (–, 2C, CH2), 34.2 (–, CH2). Impurities: The spectrum contains ethyl acetate and H-grease as impurity.
DOI: 10.14272/rtyufozcbwiees-uhfffaoysa-n.1
title: C34H29N
title: InChI=1S/C34H29N/c1-4-10-28(11-5-1)33-24-30-23-21-27-18-16-26(17-19-27)20-22-29(33)25-34(30)35(31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-19,24-25H,20-23H2

description: This dataset contains experimental data from a sample (InChI=1S/C34H29N/c1-4-10-28(11-5-1)33-24-30-23-21-27-18-16-26(17-19-27)20-22-29(33)25-34(30)35(31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-19,24-25H,20-23H2). The datasets from the following experiments are available: infrared absorption spectroscopy (IR) fast-atom bombardment mass spectrometry (FABMS) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR)
DOI: 10.14272/wwgwjdbvzppbii-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (15-anthracen-2-yl-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine)
title: InChI=1S/C36H29N/c1-2-8-34(9-3-1)37-36-24-31-16-14-25-10-12-26(13-11-25)15-17-32(36)23-35(31)30-19-18-29-20-27-6-4-5-7-28(27)21-33(29)22-30/h1-13,18-24,37H,14-17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, DMSO-d6, ppm) δ = 8.71 (s, 1H, HAr), 8.61 (s, 1H, HAr), 8.21–8.15 (m, 2H, HAr), 8.14–8.09 (m, 2H, HAr), 7.84 (s, 1H, HAr), 7.67 (dd, J = 8.7, 1.7 Hz, 1H, HAr), 7.56–7.49 (m, 2H, HAr), 7.20 (dd, J = 8.5, 7.2 Hz, 2H, HAr), 7.10 (dd, J = 7.8, 1.8 Hz, 1H, HAr), 7.01–6.93 (m, 2H, HAr), 6.78 (m, 2H, HAr), 6.72 (s, 1H, HAr), 6.65–6.60 (m, 1H, HAr), 6.51 (dd, J = 7.8, 1.8 Hz, 1H, HAr), 6.11 (s, 1H, NH), 3.48–3.37 (m, 1H, CH2), 3.11–3.00 (m, 2H, CH2), 2.91 (ddd, J = 12.8, 9.3, 6.9 Hz, 1H, CH2), 2.85–2.69 (m, 3H, CH2), 2.44–2.37 (m, 1H, CH2).
DOI: 10.14272/wwgwjdbvzppbii-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (15-anthracen-2-yl-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine)
title: InChI=1S/C36H29N/c1-2-8-34(9-3-1)37-36-24-31-16-14-25-10-12-26(13-11-25)15-17-32(36)23-35(31)30-19-18-29-20-27-6-4-5-7-28(27)21-33(29)22-30/h1-13,18-24,37H,14-17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 143.7 (Cq), 140.5 (Cq), 139.0 (Cq), 138.4 (Cq), 137.9 (Cq), 137.6 (Cq), 135.3 (Cq), 135.2 (+, CArH), 132.4 (+, CArH), 131.7 (Cq), 131.5 (+, CArH), 131.5 (Cq), 131.1 (Cq), 130.1 (Cq), 130.0 (Cq), 129.6 (+, CArH), 128.8 (+, 2C, CArH), 128.5 (+, CArH), 128.4 (+, CArH), 128.1 (+, CArH), 128.0 (+, CArH), 128.0 (+, CArH), 127.7 (+, CArH), 126.8 (+, CArH), 126.2 (+, CArH), 125.7 (+, CArH), 125.6 (+, CArH), 125.4 (+, CArH), 119.0 (+, CArH), 115.8 (+, 2C, CArH), 34.0 (–, CH2), 33.6 (–, CH2), 33.3 (–, CH2), 33.1 (–, CH2).
DOI: 10.14272/wwgwjdbvzppbii-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) (15-anthracen-2-yl-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine)
title: InChI=1S/C36H29N/c1-2-8-34(9-3-1)37-36-24-31-16-14-25-10-12-26(13-11-25)15-17-32(36)23-35(31)30-19-18-29-20-27-6-4-5-7-28(27)21-33(29)22-30/h1-13,18-24,37H,14-17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3051 (w), 2952 (w), 2921 (m), 2850 (w), 1621 (w), 1581 (w), 1486 (w), 1477 (w), 1449 (w), 1409 (w), 1364 (w), 1313 (w), 1290 (w), 1271 (w), 1261 (w), 1235 (w), 1203 (w), 1166 (w), 1157 (w), 1146 (m), 997 (w), 969 (w), 956 (w), 904 (w), 881 (vs), 833 (w), 806 (w), 737 (m), 724 (vs), 697 (m), 663 (w), 653 (w), 639 (w), 619 (w), 601 (w), 516 (w), 507 (w), 472 (vs), 465 (s) cm–1.
DOI: 10.14272/wwgwjdbvzppbii-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (15-anthracen-2-yl-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine)
title: InChI=1S/C36H29N/c1-2-8-34(9-3-1)37-36-24-31-16-14-25-10-12-26(13-11-25)15-17-32(36)23-35(31)30-19-18-29-20-27-6-4-5-7-28(27)21-33(29)22-30/h1-13,18-24,37H,14-17H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA) m/z = 475 [M]+.HRMS (FAB, [M]+, C36H29N): calcd. 475.2300; found 475.2300.
DOI: 10.14272/wwgwjdbvzppbii-uhfffaoysa-n.2
title: 15-anthracen-2-yl-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine
title: InChI=1S/C36H29N/c1-2-8-34(9-3-1)37-36-24-31-16-14-25-10-12-26(13-11-25)15-17-32(36)23-35(31)30-19-18-29-20-27-6-4-5-7-28(27)21-33(29)22-30/h1-13,18-24,37H,14-17H2

description: This dataset contains experimental data from a sample (15-anthracen-2-yl-N-phenyltricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine, InChI=1S/C36H29N/c1-2-8-34(9-3-1)37-36-24-31-16-14-25-10-12-26(13-11-25)15-17-32(36)23-35(31)30-19-18-29-20-27-6-4-5-7-28(27)21-33(29)22-30/h1-13,18-24,37H,14-17H2). 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)
DOI: 10.14272/krjcobgzhyqkip-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C40H32N2/c1-2-8-33(9-3-1)41-38-27-31-20-18-28-14-16-29(17-15-28)19-21-32(38)26-37(31)30-22-24-34(25-23-30)42-39-12-6-4-10-35(39)36-11-5-7-13-40(36)42/h1-17,22-27,41H,18-21H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, C6D6, ppm) δ = 143.6 (Cq), 141.6 (Cq), 140.9 (Cq), 140.5 (Cq), 139.3 (Cq), 139.3 (Cq), 138.3 (Cq), 136.5 (Cq), 136.2 (Cq), 135.8 (+, CArH), 133.0 (+, CArH), 131.7 (+, CArH), 131.0 (+, 2C, CArH), 130.5 (Cq), 130.4 (+, CArH), 129.6 (+, 2C, CArH), 128.4 (+, 2C, CArH), 128.2 (+, 2C, CArH), 128.0 (+, 2C, CArH), 127.5 (+, 2C, CArH), 126.4 (+, 2C, CArH), 124.2 (Cq), 121.1 (+, CArH), 120.8 (+, CArH), 120.5 (+, 2C, CArH), 117.3 (+, 2C, CArH), 110.3 (+, CArH), 34.8 (–, CH2), 33.97 (–, CH2), 33.8 (–, CH2), 33.7 (–, CH2).The spectrum contains ethyl acetate, H-grease and 8% other impurities according to 1H NMR.
DOI: 10.14272/krjcobgzhyqkip-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C40H32N2/c1-2-8-33(9-3-1)41-38-27-31-20-18-28-14-16-29(17-15-28)19-21-32(38)26-37(31)30-22-24-34(25-23-30)42-39-12-6-4-10-35(39)36-11-5-7-13-40(36)42/h1-17,22-27,41H,18-21H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, C6D6, ppm) δ = 8.13 (dd, J = 7.6, 1.0 Hz, 2H, HAr), 7.57–7.49 (m, 4H, HAr), 7.42–7.34 (m, 4H, HAr), 7.32–7.27 (m, 2H, HAr), 7.19–7.16 (m, 2H, HAr), 7.02 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 6.97–6.92 (m, 2H, HAr), 6.88 (t, J = 7.3 Hz, 1H, HAr), 6.78 (dd, J = 7.9, 1.9 Hz, 1H, HAr), 6.53 (s, 1H, HAr), 6.39 (dd, J = 7.9, 1.8 Hz, 1H, HAr), 6.28 (dd, J = 7.9, 1.9 Hz, 1H, HAr), 5.72 (s, 1H, HAr), 5.18 (s, 1H, NH), 3.38 (ddd, J = 12.7, 10.2, 3.0 Hz, 1H, CH2), 3.00–2.87 (m, 2H, CH2), 2.82 (ddd, J = 13.1, 9.3, 7.1 Hz, 1H, CH2), 2.70–2.61 (m, 1H, CH2), 2.61–2.48 (m, 2H, CH2), 2.43 (ddd, J = 13.8, 10.1, 7.1 Hz, 1H, CH2).The spectrum contains ethyl acetate, H-grease and 8% other impurities.
DOI: 10.14272/krjcobgzhyqkip-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C40H32N2/c1-2-8-33(9-3-1)41-38-27-31-20-18-28-14-16-29(17-15-28)19-21-32(38)26-37(31)30-22-24-34(25-23-30)42-39-12-6-4-10-35(39)36-11-5-7-13-40(36)42/h1-17,22-27,41H,18-21H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3377 (w), 3034 (w), 3010 (vw), 2953 (w), 2922 (m), 2851 (w), 2747 (vw), 2730 (vw), 2718 (vw), 2710 (vw), 1727 (vw), 1589 (m), 1555 (w), 1517 (w), 1493 (vs), 1479 (vs), 1449 (vs), 1436 (s), 1411 (w), 1395 (w), 1375 (w), 1361 (w), 1346 (w), 1333 (m), 1313 (vs), 1272 (w), 1248 (w), 1228 (vs), 1181 (m), 1170 (m), 1150 (w), 1119 (w), 1108 (w), 1094 (w), 1078 (w), 1045 (w), 1026 (w), 1017 (w), 999 (w), 959 (w), 938 (w), 905 (w), 887 (w), 877 (w), 837 (m), 796 (w), 773 (w), 747 (vs), 722 (vs), 691 (vs), 642 (w), 626 (m), 601 (w), 585 (w), 565 (m), 526 (m), 499 (s), 490 (m), 466 (m), 449 (m), 422 (s), 409 (m), 387 (m), 382 (m) cm–1.
DOI: 10.14272/krjcobgzhyqkip-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C40H32N2/c1-2-8-33(9-3-1)41-38-27-31-20-18-28-14-16-29(17-15-28)19-21-32(38)26-37(31)30-22-24-34(25-23-30)42-39-12-6-4-10-35(39)36-11-5-7-13-40(36)42/h1-17,22-27,41H,18-21H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 540 (98) [M]+.HRMS (FAB, [M]+, C40H32N2): calcd. 540.2565; found 540.2566.