cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/rmzjttmhtwobrs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (N-phenyl-15-[4-(N-phenylanilino)phenyl]tricyclo[8.2.2.24,7]hexadeca-1(13),4(16),5,7(15),10(14),11-hexaen-5-amine)
title: InChI=1S/C40H34N2/c1-4-10-35(11-5-1)41-40-29-33-22-20-30-16-18-31(19-17-30)21-23-34(40)28-39(33)32-24-26-38(27-25-32)42(36-12-6-2-7-13-36)37-14-8-3-9-15-37/h1-19,24-29,41H,20-23H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, DMSO-d6, ppm) δ = 147.24 (2C, Cq), 145.42 (Cq), 143.85 (Cq), 139.83 (Cq), 138.91 (Cq), 138.41 (Cq), 137.07 (Cq), 135.30 (Cq), 135.24 (Cq), 134.76 (+, CArH), 132.23 (+, CArH), 131.49 (+, CArH), 130.11 (Cq), 130.04 (+, 2C, CArH), 129.61 (+, 4C, CArH), 129.57 (+, CArH), 128.81 (+, 2C, CArH), 128.49 (+, CArH), 127.86 (+, CArH), 123.98 (+, 4C, CArH), 123.16 (+, 2C, CArH), 123.03 (+, 2C, CArH), 118.78 (+, CArH), 115.47 (+, 2C, CArH), 33.98 (–, CH2), 33.62 (–, CH2), 33.38 (–, CH2), 33.06 (–, CH2). Impurities: The spectrum contains ethyl acetate and H-grease.
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.71–7.65 (m, 2H, HAr), 7.57–7.51 (m, 3H, HAr), 7.50–7.44 (m, 3H, HAr), 7.40–7.34 (m, 2H, HAr), 7.26 (dd, J = 7.8, 4.1 Hz, 1H, HAr), 7.20 (d, J = 7.8 Hz, 1H, HAr), 6.62–6.57 (m, 2H, HAr), 6.34–6.27 (m, 2H, HAr), 3.43 (ddd, J = 12.4, 10.3, 6.3 Hz, 1H, HAr), 3.37–3.28 (m, 2H, HPc), 3.11 (ddd, J = 13.1, 10.3, 2.5 Hz, 1H, HPc), 3.07–3.00 (m, 2H, HPc), 2.81 (ddd, J = 13.2, 10.4, 5.7 Hz, 1H, HPc), 2.73 (ddd, J = 13.2, 10.5, 5.7 Hz, 1H, HPc). Impurities: The spectrum contains ethyl acetate and water.
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 146.2 (d, J = 8.0 Hz, Cq, CAr), 141.1 (Cq, CAr), 139.7 (Cq, CAr), 139.1 (d, J = 12.8 Hz, Cq, CAr), 137.0 (+, d, J = 13.5 Hz, CH, CAr), 136.5 (+, CH, CAr), 136.3 (+, d, J = 3.3 Hz, CH, CAr), 136.1 (+, CH, CAr), 134.9 (d, J = 104.1 Hz, Cq, CAr), 132.6 (d, J = 102.8 Hz, Cq, CAr), 132.1 (+, d, J = 9.1 Hz, 2C, CH, CAr), 131.6 (+, d, J = 3.2 Hz, CH, CAr), 131.5 (+, d, J = 3.0 Hz, CH, CAr), 131.4 (+, d, J = 9.2 Hz, 2C, CH, CAr), 131.3 (+, d, J = 11.7 Hz, CH, CAr), 131.1 (+, CH, CAr), 130.9 (d, J = 104.5 Hz, Cq, CAr), 128.4 (t, J = 12.2 Hz, 4C, CH, CAr), 127.0 (Cq, CAr), 35.6 (–, CH2), 34.9 (–, CH2), 34.4 (–, CH2), 34.0 (–, d, J = 4.4 Hz, CH2).
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000739
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, CDCl3, ppm) δ = 26.6.
DOI: 10.14272/tzorkogygjiple-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H25N/c1-3-7-23(8-4-1)27-19-25-18-16-22-13-11-21(12-14-22)15-17-24(27)20-28(25)29-26-9-5-2-6-10-26/h1-14,19-20,29H,15-18H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1589 (vs), 1496 (vs), 1480 (vs), 1431 (s), 1310 (vs), 745 (vs), 701 (vs), 693 (vs), 486 (s), 382 (s) cm–1.
DOI: 10.14272/tzorkogygjiple-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H25N/c1-3-7-23(8-4-1)27-19-25-18-16-22-13-11-21(12-14-22)15-17-24(27)20-28(25)29-26-9-5-2-6-10-26/h1-14,19-20,29H,15-18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, DMSO-d6, ppm) δ = 7.80 (s, 1H, HAr), 7.54–7.44 (m, 4H, HAr), 7.33 (dt, J = 6.0, 3.2 Hz, 1H, HAr), 7.18 (t, J = 7.6 Hz, 2H, HAr), 7.07 (d, J = 7.7 Hz, 1H, HAr), 6.93 (d, J = 8.0 Hz, 2H, HAr), 6.76 (t, J = 7.3 Hz, 1H, HAr), 6.63 (d, J = 7.9 Hz, 1H, HAr), 6.55–6.50 (m, 2H, HAr), 6.48 (d, J = 7.8 Hz, 1H, HAr), 6.03 (s, 1H, NH), 3.28 (ddd, J = 12.9, 9.8, 2.4 Hz, 1H, CH2), 3.05–2.93 (m, 2H, CH2), 2.90–2.74 (m, 2H, CH2), 2.73–2.59 (m, 2H, CH2), 2.40 (ddd, J = 12.6, 10.0, 5.9 Hz, 1H, CH2).
DOI: 10.14272/tzorkogygjiple-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C28H25N/c1-3-7-23(8-4-1)27-19-25-18-16-22-13-11-21(12-14-22)15-17-24(27)20-28(25)29-26-9-5-2-6-10-26/h1-14,19-20,29H,15-18H2

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 100°C, %) m/z = 375 (4) [M]+, 270 (7) [C20H17N–H]+, 166 (47) [C12H8N]+, 105 (10) [C8H9]+HRMS (EI, [M]+, C28H25N): calcd. 375.1987; found 375.1988.
DOI: 10.14272/tzorkogygjiple-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H25N/c1-3-7-23(8-4-1)27-19-25-18-16-22-13-11-21(12-14-22)15-17-24(27)20-28(25)29-26-9-5-2-6-10-26/h1-14,19-20,29H,15-18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, DMSO-d6, ppm) δ = 143.8 (Cq), 140.9 (Cq), 140.1 (Cq), 139.0 (Cq), 138.4 (Cq), 137.2 (Cq), 135.7 (Cq), 135.0 (+, CArH), 132.4 (+, CArH), 131.5 (+, CArH), 130.1 (Cq), 129.5 (+, CArH), 129.2 (+, 2C, CArH), 128.9 (+, 2C, CArH), 128.6 (+, 2C, CArH), 128.5 (+, CArH), 127.8 (+, CArH), 126.3 (+, CArH), 118.9 (+, CArH), 115.6 (+, 2C, CArH), 34.0 (–, CH2), 33.4 (–, CH2), 33.3 (–, CH2), 33.1 (–, CH2).
DOI: 10.14272/vswkzjyvjraepl-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3058 (w), 2925 (w), 2851 (w), 1730 (w), 1606 (vw), 1587 (m), 1571 (w), 1463 (m), 1434 (s), 1394 (w), 1368 (w), 1299 (w), 1244 (w), 1188 (s), 1152 (w), 1106 (s), 1062 (w), 1014 (w), 990 (w), 919 (w), 850 (w), 782 (s), 745 (s), 717 (vs), 701 (vs), 650 (w), 611 (w), 581 (w), 557 (vs), 535 (vs), 520 (vs), 473 (m), 465 (m), 433 (m), 404 (m) cm–1.
DOI: 10.14272/tzorkogygjiple-uhfffaoysa-n.1
title: C28H25N
title: InChI=1S/C28H25N/c1-3-7-23(8-4-1)27-19-25-18-16-22-13-11-21(12-14-22)15-17-24(27)20-28(25)29-26-9-5-2-6-10-26/h1-14,19-20,29H,15-18H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H25N/c1-3-7-23(8-4-1)27-19-25-18-16-22-13-11-21(12-14-22)15-17-24(27)20-28(25)29-26-9-5-2-6-10-26/h1-14,19-20,29H,15-18H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vswkzjyvjraepl-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 8.75 (ddd, J = 4.8, 1.9, 1.0 Hz, 1H, HAr), 8.20–8.14 (m, 2H, HAr), 7.91 (dt, J = 8.0, 1.1 Hz, 1H, HAr), 7.79 (td, J = 7.7, 1.9 Hz, 1H, HAr), 7.52–7.43 (m, 4H, HAr), 7.46–7.38 (m, 3H, HAr), 7.32–7.24 (m, 1H, HAr), 7.24 (ddd, J = 7.4, 4.8, 1.1 Hz, 1H, HAr), 7.17–7.11 (m, 2H, HAr), 7.10–7.04 (m, 2H, HAr), 6.91 (d, J = 7.4 Hz, 1H, HAr), 6.78 (d, J = 7.1 Hz, 1H, HAr), 6.77–6.75 (m, 1H, HAr), 6.70 (dd, J = 14.5, 1.8 Hz, 1H, HAr), 6.63 (d, J = 7.2 Hz, 2H, HAr), 3.72 (ddd, J = 13.5, 9.3, 7.4 Hz, 1H, HPc), 3.35–3.27 (m, 1H, HPc), 3.25–3.17 (m, 2H, HPc), 3.18–3.09 (m, 1H, HPc), 2.97 (ddd, J = 13.2, 10.1, 7.1 Hz, 1H, HPc), 2.82 (ddd, J = 13.5, 10.1, 7.1 Hz, 1H, HPc), 2.67 (ddd, J = 13.1, 9.4, 7.4 Hz, 1H, HPc).The spectrum contains ethyl acetate and water.
DOI: 10.14272/vswkzjyvjraepl-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 157.7 (Cq, CAr), 149.7 (+, CH, CAr), 146.0 (d, J = 7.4 Hz, Cq, CAr), 142.5 (Cq, CAr), 141.5 (Cq, CAr), 139.2 (d, J = 13.0 Hz, Cq, CAr), 139.0 (Cq, CAr), 137.7 (Cq, CAr), 137.5 (Cq, CAr), 136.7 (Cq, CAr), 136.6 (d, J = 103.5 Hz, Cq, CAr), 136.3 (+, d, J = 12.6 Hz, CH, CAr), 136.0 (+, d, J = 3.5 Hz, CH, CAr), 135.3 (+, d, J = 11.4 Hz, CH, CAr), 135.3 (+, CH, CAr), 132.8 (+, d, J = 9.0 Hz, CH, CAr), 132.5 (d, J = 102.3 Hz, Cq, CAr), 132.5 (+, CH, CAr), 131.4 (+, d, J = 9.2 Hz, 2C, CH, CAr), 131.3 (+, d, J = 2.7 Hz, CH, CAr), 131.0 (+, d, J = 2.7 Hz, CH, CAr), 130.7 (+, 2C, CH, CAr), 130.1 (+, 2C, CH, CAr), 130.0 (+, d, J = 106.4 Hz, CH, CAr), 128.1 (+, d, J = 1.7 Hz, 2C, CH, CAr), 128.0 (+, d, J = 1.3 Hz, 2C, CH, CAr), 127.2 (+, 2C, CH, CAr), 121.9 (+, CH, CAr), 120.7 (+, CH, CAr), 37.0 (–, d, J = 3.8 Hz, CH2), 35.4 (–, CH2), 35.3 (–, CH2), 34.8 (–, CH2).
DOI: 10.14272/vswkzjyvjraepl-uhfffaoysa-n/chmo0000739.1
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) ()
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, CDCl3, ppm) δ = 22.6 (s).
DOI: 10.14272/vswkzjyvjraepl-uhfffaoysa-n/chmo0000473
title: atmospheric pressure chemical ionisation mass spectrometry (APCI MS) ()
title: InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2

description: dataset for atmospheric pressure chemical ionisation mass spectrometry (APCI MS) HRMS (APCI, [M+H]+, C39H33NOP) calcd 562.2294; found 562.2286.
DOI: 10.14272/vswkzjyvjraepl-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)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2

description: This dataset contains experimental data from a sample (InChI=1S/C39H32NOP/c41-42(35-9-3-1-4-10-35,36-11-5-2-6-12-36)39-28-30-15-14-29-16-18-31(22-25-34(39)19-17-30)37(27-29)32-20-23-33(24-21-32)38-13-7-8-26-40-38/h1-13,16-21,23-24,26-28H,14-15,22,25H2). 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) 31P nuclear magnetic resonance spectroscopy (31P NMR) atmospheric pressure chemical ionisation mass spectrometry (APCI MS)
DOI: 10.14272/xtjrnbycuhzgmu-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) ()
title: InChI=1S/C29H27NO/c1-31-29-10-6-5-9-26(29)27-19-24-18-16-22-13-11-21(12-14-22)15-17-23(27)20-28(24)30-25-7-3-2-4-8-25/h2-14,19-20,30H,15-18H2,1H3

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 405 (100) [M]+.HRMS (FAB, [M]+, C29H27ON): calc. 405.2093; found 405.2093.
DOI: 10.14272/xtjrnbycuhzgmu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H27NO/c1-31-29-10-6-5-9-26(29)27-19-24-18-16-22-13-11-21(12-14-22)15-17-23(27)20-28(24)30-25-7-3-2-4-8-25/h2-14,19-20,30H,15-18H2,1H3

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3054 (vw), 3030 (w), 2922 (w), 2891 (w), 2850 (w), 1585 (m), 1482 (vs), 1446 (m), 1442 (m), 1434 (m), 1411 (m), 1289 (m), 1264 (m), 1244 (m), 1201 (w), 1177 (w), 1154 (w), 1109 (w), 1089 (w), 1072 (w), 1028 (w), 1009 (w), 959 (w), 933 (w), 918 (w), 892 (w), 866 (w), 846 (w), 824 (w), 807 (w), 795 (w), 748 (vs), 717 (m), 694 (vs), 654 (m), 626 (m), 612 (m), 591 (w), 560 (w), 552 (w), 507 (s), 494 (m), 480 (m), 463 (m), 456 (m), 449 (m), 409 (w), 388 (w), 380 (w) cm–1.
DOI: 10.14272/xtjrnbycuhzgmu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H27NO/c1-31-29-10-6-5-9-26(29)27-19-24-18-16-22-13-11-21(12-14-22)15-17-23(27)20-28(24)30-25-7-3-2-4-8-25/h2-14,19-20,30H,15-18H2,1H3

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, C6D6, ppm) δ = 7.64 (dd, J = 7.5, 1.8 Hz, 1H, HAr), 7.29–7.22 (m, 1H, HAr), 7.15–7.08 (m, 3H, HAr), 7.01 (dd, J = 7.8, 2.0 Hz, 1H, HAr), 6.92–6.86 (m, 2H, HAr), 6.85–6.80 (m, 2H, HAr), 6.69 (dd, J = 8.3, 1.1 Hz, 1H, HAr), 6.53 (s, 1H, HAr), 6.40 (dd, J = 7.9, 1.9 Hz, 1H, HAr), 6.26 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 5.63 (s, 1H, HAr), 5.13 (s, 1H, NH), 3.30 (s, 3H, OCH3), 3.09 (ddd, J = 13.5, 9.1, 4.6 Hz, 1H, CH2), 2.95 (ddd, J = 13.8, 9.4, 1.7 Hz, 1H, CH2), 2.91–2.84 (m, 1H, CH2), 2.79 (ddd, J = 13.1, 9.4, 7.0 Hz, 1H, CH2), 2.71 (ddd, J = 13.2, 9.9, 5.1 Hz, 1H, CH2), 2.65–2.59 (m, 2H, CH2), 2.40 (ddd, J = 13.8, 10.2, 7.1 Hz, 1H, CH2).
DOI: 10.14272/xtjrnbycuhzgmu-uhfffaoysa-n.1
title: C29H27NO
title: InChI=1S/C29H27NO/c1-31-29-10-6-5-9-26(29)27-19-24-18-16-22-13-11-21(12-14-22)15-17-23(27)20-28(24)30-25-7-3-2-4-8-25/h2-14,19-20,30H,15-18H2,1H3

description: This dataset contains experimental data from a sample (InChI=1S/C29H27NO/c1-31-29-10-6-5-9-26(29)27-19-24-18-16-22-13-11-21(12-14-22)15-17-23(27)20-28(24)30-25-7-3-2-4-8-25/h2-14,19-20,30H,15-18H2,1H3). 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/xtjrnbycuhzgmu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H27NO/c1-31-29-10-6-5-9-26(29)27-19-24-18-16-22-13-11-21(12-14-22)15-17-23(27)20-28(24)30-25-7-3-2-4-8-25/h2-14,19-20,30H,15-18H2,1H3

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, C6D6, ppm) δ = 156.7 (Cq), 143.6 (Cq), 140.5 (Cq), 139.5 (Cq), 139.2 (Cq), 138.8 (Cq), 135.7 (+, CArH), 132.9 (+, CArH), 132.2 (Cq), 131.3 (Cq), 131.1 (+, CArH), 131.0 (Cq), 130.0 (+, CArH), 129.7 (+, CArH), 129.1 (+, 2C, CArH), 128.1 (+, CArH), 128.0 (+, CArH), 127.6 (+, CArH), 126.8 (+, CArH), 120.9 (+, CArH), 120.1 (+, CArH), 116.5 (+, CArH), 111.1 (+, CArH), 54.8 (+, OCH3), 34.6 (–, CH2), 33.7 (–, CH2), 33.4 (–, CH2), 33.4 (–, CH2).
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000563.1
title: fast-atom bombardment mass spectrometry (FABMS) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 489/487 (95/100) [M+H]+. HRMS (FAB, [M]+, C28H24O79BrP) calcd 487.0826; found 487.0825.
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.76 – 7.68 (m, 2H, HAr), 7.56 – 7.48 (m, 1H, HAr), 7.49 – 7.41 (m, 2H, HAr), 7.42 – 7.33 (m, 1H, HAr), 7.31 – 7.23 (m, 2H, HAr), 7.21 – 7.10 (m, 2H, HAr), 6.76 (d, J = 7.6 Hz, 1H, HAr), 6.62 (dd, J = 7.7, 1.7 Hz, 1H, HAr), 6.60 (s, 1H, HAr), 6.60 – 6.54 (m, 1H, HAr), 6.35 (d, J = 1.6 Hz, 1H, HAr), 6.30 (dd, J = 15.0, 1.8 Hz, 1H, HAr), 4.22 (dddd, J = 12.6, 10.9, 3.2, 1.1 Hz, 1H, HPc), 3.77 (ddd, J = 12.5, 10.0, 3.2 Hz, 1H, HPc), 3.14 (ddd, J = 13.4, 10.1, 3.2 Hz, 1H, HPc), 3.02 – 2.81 (m, 4H, HPc), 2.71 (ddd, J = 13.4, 10.3, 5.5 Hz, 1H, HPc). Impurities: The spectrum contains ethyl acetate and water.
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 2925 (w), 2887 (vw), 2851 (w), 1581 (w), 1475 (w), 1434 (m), 1390 (w), 1181 (vs), 1157 (w), 1115 (s), 1101 (m), 1067 (w), 1030 (w), 997 (w), 965 (vw), 921 (w), 909 (w), 873 (w), 844 (w), 816 (w), 793 (w), 755 (w), 747 (m), 728 (w), 717 (s), 703 (vs), 693 (vs), 667 (w), 640 (w), 601 (w), 579 (w), 557 (vs), 535 (vs), 514 (vs), 480 (s), 460 (m), 426 (s), 411 (w), 405 (w), 390 (w) cm–1.
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 145.6 (d, J = 7.2 Hz, Cq, CAr), 140.8 (Cq, CAr), 139.2 (Cq, CAr), 137.9 (d, J = 12.9 Hz, Cq, CAr), 136.4 (+, d, J = 11.8 Hz, CH, CAr), 136.0 (+, d, J = 3.5 Hz, CH, CAr), 135.8 (d, J = 105.8 Hz, Cq, CAr), 135.8 (+, CH, CAr), 135.0 (+, d, J = 12.3 Hz, CH, CAr), 134.5 (+, CH, CAr), 132.8 (+, d, J = 9.8 Hz, 2C, CH, CAr), 132.8 (d, J = 102.7 Hz, Cq, CAr), 131.6 (+, d, J = 9.1 Hz, 2C, CH, CAr), 131.3 (+, d, J = 2.7 Hz, CH, CAr), 131.1 (+, d, J = 2.9 Hz, CH, CAr), 131.0 (+, CH, CAr), 129.6 (d, J = 106.3 Hz, Cq, CAr), 128.1 (+, d, J = 8.3 Hz, 2C, CH, CAr), 128.0 (+, d, J = 8.2 Hz, 2C, CH, CAr), 126.9 (Cq, CAr), 35.9 (–, CH2), 35.0 (–, CH2), 34.3 (–, CH2), 33.3 (–, d, J = 3.6 Hz, CH2).
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n/chmo0000739.1
title: 31P nuclear magnetic resonance spectroscopy (31P NMR) (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene)
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: dataset for 31P nuclear magnetic resonance spectroscopy (31P NMR) 31P NMR (162 MHz, CDCl3, ppm) δ = 27.2 (s).
DOI: 10.14272/rwiqyxqgbdexdu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H21N/c1-2-4-21(5-3-1)23-22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23H,10-12,14H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3371 (s), 3006 (w), 2922 (m), 2890 (w), 2850 (m), 1591 (vs), 1562 (w), 1504 (w), 1493 (vs), 1485 (vs), 1452 (m), 1434 (vs), 1408 (w), 1391 (w), 1305 (s), 1281 (s), 1239 (m), 1173 (w), 1152 (w), 1108 (s), 1091 (w), 1077 (w), 1027 (w), 945 (w), 938 (w), 897 (w), 882 (m), 875 (m), 800 (w), 741 (vs), 715 (vs), 693 (vs), 660 (m), 642 (m), 509 (s), 492 (m), 469 (w), 456 (w), 435 (m), 431 (m), 407 (s), 397 (m), 381 (s) cm–1.
DOI: 10.14272/wbkjcwczcvchlh-uhfffaoysa-n.2
title: 5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
title: InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2

description: This dataset contains experimental data from a sample (5-bromo-12-diphenylphosphoryltricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene, InChI=1S/C28H24BrOP/c29-27-19-21-11-12-22-14-16-24(18-17-23(27)15-13-21)28(20-22)31(30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-10,13-16,19-20H,11-12,17-18H2). The datasets from the following experiments are available: fast-atom bombardment mass spectrometry (FABMS) infrared absorption spectroscopy (IR) 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) 31P nuclear magnetic resonance spectroscopy (31P NMR)
DOI: 10.14272/rwiqyxqgbdexdu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H21N/c1-2-4-21(5-3-1)23-22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23H,10-12,14H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (500 MHz, CDCl3, ppm) δ = 7.24–7.21 (m, 2H, HAr), 7.01 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 6.94–6.92 (m, 2H, HAr), 6.87 (t, J = 7.3 Hz, 1H, HAr), 6.59 (dd, J = 7.8, 1.9 Hz, 1H, HAr), 6.51–6.41 (m, 3H, HAr), 6.37 (dd, J = 7.8, 1.8 Hz, 1H, HAr), 5.86 (d, J = 1.8 Hz, 1H, HAr), 5.55 (bs, 1H, NH), 3.12–2.86 (m, 7H, CH2), 2.69 (ddd, J = 13.7, 10.1, 6.8 Hz, 1H, CH2)
DOI: 10.14272/rwiqyxqgbdexdu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H21N/c1-2-4-21(5-3-1)23-22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23H,10-12,14H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (126 MHz, CDCl3, ppm) δ = 143.7 (Cq), 141.4 (Cq), 140.2 (Cq), 139.6 (Cq), 139.1 (Cq), 136.0 (+, CArH), 133.6 (+, CArH), 132.9 (+, CArH), 131.5 (Cq), 131.3 (+, CArH), 129.3 (+, 2C, CArH), 127.6 (+, CArH), 127.0 (+, CArH), 126.0 (+, CArH), 120.2 (+, CArH), 116.1 (+, 2C, CArH), 35.4 (–, CH2), 35.0 (–, CH2), 34.0 (–, CH2), 33.9 (–, CH2).
DOI: 10.14272/rwiqyxqgbdexdu-uhfffaoysa-n/chmo0000480
title: electron ionisation mass spectrometry (EI-MS) ()
title: InChI=1S/C22H21N/c1-2-4-21(5-3-1)23-22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23H,10-12,14H2

description: dataset for electron ionisation mass spectrometry (EI-MS) MS (EI, 70 eV, 80 °C, %) m/z = 300 (17) [M+H]+, 299 (73) [M]+, 298 (34) [M–H]+, 195 (78) [M–C8H8]+, 194 (84) [M–C8H9]+, 193 (24) [M–C8H10]+, 104 (100) [C8H8]+. HRMS (EI,[M]+, C22H21N) calcd. 299.1669; found 299.1670.
DOI: 10.14272/rwiqyxqgbdexdu-uhfffaoysa-n.1
title: C22H21N
title: InChI=1S/C22H21N/c1-2-4-21(5-3-1)23-22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23H,10-12,14H2

description: This dataset contains experimental data from a sample (InChI=1S/C22H21N/c1-2-4-21(5-3-1)23-22-16-19-11-10-17-6-8-18(9-7-17)12-14-20(22)15-13-19/h1-9,13,15-16,23H,10-12,14H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) electron ionisation mass spectrometry (EI-MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/dbgfkoubapggjq-uhfffaoysa-n/chmo0000563
title: fast-atom bombardment mass spectrometry (FABMS) (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 fast-atom bombardment mass spectrometry (FABMS) MS (FAB, 3-NBA, %) m/z = 563 (44) [M+H]+, 562 (100) [M]+. HRMS (FAB, [M]+, C39H33ONP) Calcd 562.2300; Found: 562.2300.