cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -58.66.
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3272 (w), 1664 (s), 1606 (w), 1574 (m), 1526 (s), 1493 (m), 1470 (w), 1445 (s), 1312 (vs), 1276 (m), 1261 (m), 1213 (vw), 1169 (s), 1157 (s), 1122 (vs), 1106 (vs), 1091 (s), 1051 (s), 1034 (s), 999 (m), 956 (w), 904 (m), 885 (w), 870 (w), 861 (w), 837 (w), 765 (s), 752 (vs), 715 (w), 698 (w), 686 (s), 679 (s), 654 (s), 647 (vs), 605 (m), 594 (m), 564 (w), 550 (w), 523 (w), 513 (w), 492 (w), 479 (m), 453 (w), 445 (w), 436 (w), 418 (w), 397 (m) cm–1.
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n.1
title: N-(2-(phenylethynyl)phenyl)-2-(trifluoromethyl)benzamide
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: This dataset contains experimental data from a sample (InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 367 (21) [M+2]+, 366 (89)[M+1]+, 365 (76) [M]+, 173 (100), 154 (28), 137 (17), 136 (21). HRMS (C22H15F3NO): calcd 366.1100, found 366.1101.
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 165.6 (Cq), 138.7 (Cq), 135.9 (q, J = 2.3 Hz, Cq), 132.4 (+, CH), 132.0 (+, CH), 131.5 (+, CH, 2C), 130.6 (+, CH), 130.0 (+, CH), 129.0 (+, CH), 128.6 (+, CH, 2C), 128.6 (+, CH), 127.7 (q, J = 32.0 Hz, Cq), 126.9 (q, J = 4.9 Hz, +, CH), 124.3 (+, CH), 123.6 (q, J = 273.8 Hz, Cq, CF3), 122.4 (Cq), 119.8 (+, CH), 112.8 (Cq), 96.9 (Cq), 84.1 (Cq).
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vtmrkjsiecofjl-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-12-6-5-11-18(19)21(27)26-20-13-7-4-10-17(20)15-14-16-8-2-1-3-9-16/h1-13H,(H,26,27)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 170.1 (Cq), 163.4 (d, J = 249.9 Hz, Cq), 144.5 (Cq), 137.2 (Cq), 133.1 (+, CH), 132.5 (d, J = 3.4 Hz, Cq), 131.8 (+, CH, 2C), 130.9 (d, J = 8.7 Hz, +, CH, 2C), 129.7 (+, CH), 129.4 (+, CH, 2C), 129.0, 128.9, 128.7 (+, CH, 2C), 128.4 (+, CH, 2C), 127.6 (+, CH), 127.5 (+, CH), 123.0 (Cq), 122.8 (Cq), 114.7 (d, J = 21.7 Hz, +, CH, 2C), 95.3 (Cq), 86.1 (Cq), 53.2 (–, CH2).
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n.1
title: N-benzyl-4-fluoro-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 19F nuclear magnetic resonance spectroscopy (19F NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 7.59–7.52 (m, 2H), 7.43–7.34 (m, 6H), 7.36–7.30 (m, 2H), 7.28–7.20 (m, 3H), 7.17–7.08 (m, 2H), 6.88 (dd, J = 7.1, 2.0 Hz, 1H), 6.79 (t, J = 8.7 Hz, 2H), 5.59 (d, J = 14.3 Hz, 1H), 4.78 (d, J = 14.3 Hz, 1H). Impurities: spectrum contains grease (0.87 ppm, 1.26 ppm) and water (1.64 ppm) traces.
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 407 (18) [M+2]+, 406 (55) [M+1]+, 123 (100), 109 (16), 97 (15), 95 (25), 93 (13), 91 (51). HRMS (C28H21FNO): calcd 406.1602, found 406.1603.
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061 (w), 3033 (w), 2919 (w), 2850 (w), 2223 (vw), 1640 (vs), 1601 (s), 1591 (m), 1572 (w), 1507 (w), 1493 (s), 1479 (m), 1451 (m), 1425 (m), 1405 (w), 1387 (m), 1350 (s), 1334 (w), 1319 (s), 1305 (s), 1293 (s), 1235 (m), 1224 (s), 1153 (s), 1103 (w), 1098 (w), 1072 (w), 1038 (w), 1028 (w), 1014 (w), 999 (w), 976 (w), 967 (w), 950 (w), 919 (w), 867 (w), 846 (s), 839 (s), 815 (w), 759 (vs), 731 (vs), 720 (m), 693 (vs), 639 (m), 619 (w), 596 (vs), 584 (m), 562 (w), 550 (m), 526 (s), 516 (m), 503 (m), 470 (w), 460 (m), 445 (w), 416 (s), 405 (m), 382 (w) cm–1.
DOI: 10.14272/vjllsucinbwosu-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C28H20FNO/c29-26-19-17-25(18-20-26)28(31)30(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -110.24.
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.01–7.92 (m, 2H), 7.59–7.51 (m, 4H), 7.45–7.40 (m, 3H), 7.40–7.36 (m, 1H), 7.36–7.32 (m, 2H), 7.31–7.24 (m, 3H), 7.21–7.12 (m, 2H), 6.96–6.87 (m, 1H), 5.59 (d, J = 14.2 Hz, 1H), 4.80 (d, J = 14.2 Hz, 1H). Impurities: spectrum contains grease (0.87 ppm, 1.27 ppm), water (1.56 ppm) and ethyl acetate (2.05 ppm, 2.18 ppm, 4.13 ppm) signals. The yield has been adjusted accordingly.
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 169.1 (Cq), 148.2 (Cq), 143.4 (Cq), 142.6 (Cq), 136.6 (Cq), 133.2 (+, CH), 131.8 (+, CH, 2C), 129.6 (+, CH), 129.5 (+, CH, 2C), 129.4 (+, CH, 2C), 129.2 (+, CH), 129.2 (+, CH), 128.8 (+, CH, 2C), 128.6 (+, CH, 2C), 128.2 (+, CH), 127.9 (+, CH), 123.2 (Cq), 122.9 (+, CH, 2C), 122.5 (Cq), 95.7 (Cq), 85.8 (Cq), 53.3 (–, CH2).
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3106 (vw), 3061 (w), 3030 (w), 3004 (vw), 2925 (w), 2853 (w), 1647 (vs), 1601 (m), 1592 (m), 1571 (w), 1520 (vs), 1493 (s), 1479 (m), 1448 (m), 1404 (m), 1384 (s), 1344 (vs), 1312 (vs), 1295 (vs), 1211 (w), 1177 (w), 1145 (m), 1105 (m), 1077 (m), 1041 (w), 1027 (w), 1014 (w), 969 (w), 916 (w), 861 (s), 851 (s), 834 (w), 823 (w), 755 (vs), 735 (s), 718 (vs), 698 (vs), 690 (vs), 663 (m), 618 (s), 577 (m), 557 (m), 545 (m), 518 (m), 499 (m), 489 (w), 460 (s), 429 (m), 418 (m), 377 (w) cm–1.
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n.1
title: N-benzyl-4-nitro-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/wdwztsxqvcspcv-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H20N2O3/c31-28(25-17-19-26(20-18-25)30(32)33)29(21-23-11-5-2-6-12-23)27-14-8-7-13-24(27)16-15-22-9-3-1-4-10-22/h1-14,17-20H,21H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 434 (20) [M+2]+, 433 (61) [M+1]+, 155 (22), 154 (68), 150 (32), 139 (20), 138 (27), 137 (41), 136 (56), 123 (17), 121 (16), 111 (20), 109 (31), 107 (31), 105 (26), 97 (35), 95 (50), 93 (26), 91 (100), 89 (18). HRMS (C28H21N2O3): calcd 433.1547, found 433.1546.
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n.1
title: 4-cyano-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: This dataset contains experimental data from a sample (InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 13C nuclear magnetic resonance spectroscopy (13C NMR) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 323 (23), 155 (34), 154 (97), 153 (20), 152 (20), 147 (20), 139 (26), 138 (40), 137 (61), 136 (100), 130 (27), 123 (26), 121 (27), 120 (21), 119 (32), 115 (21), 111 (26), 109 (51), 107 (52), 106 (23), 105 (38), 97 (55), 95 (90), 93 (51), 91 (75), 90 (27), 89 (35). HRMS (C22H15N2O): calcd 323.1179, found 323.1178.
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.90 (bs, 1H), 8.57 (d, J = 8.3, 1H), 8.09–7.99 (m, 2H), 7.81–7.75 (m, 2H), 7.56 (dd, J = 7.7, 1.6 Hz, 1H), 7.53–7.49 (m, 2H), 7.47–7.37 (m, 4H), 7.16 (td, J = 7.6, 1.2 Hz, 1H). Impurities: spectrum contains traces of grease (1.26 ppm), cyclohexane (1.43 ppm) and water (1.58 ppm).
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3308 (w), 3091 (vw), 3053 (w), 3047 (w), 2953 (w), 2921 (w), 2851 (w), 2812 (vw), 2228 (w), 1650 (vs), 1606 (w), 1575 (s), 1527 (vs), 1490 (vs), 1469 (w), 1445 (vs), 1404 (w), 1380 (w), 1310 (s), 1293 (s), 1261 (s), 1198 (w), 1181 (w), 1156 (w), 1147 (w), 1115 (m), 1098 (w), 1086 (w), 1068 (w), 1037 (w), 1026 (w), 1018 (w), 999 (w), 987 (w), 966 (w), 946 (w), 904 (m), 864 (w), 853 (s), 819 (w), 756 (s), 748 (vs), 731 (m), 684 (vs), 647 (m), 625 (vs), 599 (m), 578 (w), 561 (s), 544 (m), 530 (m), 524 (m), 489 (w), 479 (s), 445 (w), 401 (w) cm–1.
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 163.3 (Cq), 138.9 (Cq), 138.5 (Cq), 132.9 (+, CH, 2C), 131.8 (+, CH), 131.5 (+, CH, 2C), 130.2 (+, CH), 129.5 (+, CH), 128.9 (+, CH, 2C), 127.8 (+, CH, 2C), 124.4 (+, CH), 122.1 (Cq), 119.4 (+, CH), 118.0 (Cq), 115.8 (Cq), 112.7 (Cq), 97.5 (Cq), 84.3 (Cq).
DOI: 10.14272/cbbsouuoukksrr-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H14N2O/c23-16-18-11-14-20(15-12-18)22(25)24-21-9-5-4-8-19(21)13-10-17-6-2-1-3-7-17/h1-9,11-12,14-15H,(H,24,25)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 169.3 (Cq), 143.5 (Cq), 140.8 (Cq), 136.7 (Cq), 133.1 (+, CH), 131.8 (+, CH, 2C), 131.5 (+, CH, 2C), 129.6 (+, CH), 129.5 (+, CH, 2C), 129.2 (+, CH), 129.1 (+, CH), 129.0 (+, CH, 2C), 128.8 (+, CH, 2C), 128.6 (+, CH, 2C), 128.1 (+, CH), 127.9 (+, CH), 123.2 (Cq), 122.5 (Cq), 118.3 (Cq), 113.3 (Cq), 95.6 (Cq), 85.9 (Cq), 53.2 (–, CH2).
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (CDCl3 [7.26 ppm] ppm) δ = 7.58–7.52 (m, 2H), 7.48–7.46 (m, 2H), 7.44–7.37 (m, 6H), 7.36–7.28 (m, 2H), 7.29–7.23 (m, 3H), 7.22–7.10 (m, 2H), 6.89 (dd, J = 7.6, 1.6 Hz, 1H), 5.58 (d, J = 14.2 Hz, 1H), 4.79 (d, J = 14.2 Hz, 1H). Impurities: spectrum contains grease (0.87 ppm, 1.27 ppm) and water (1.49 ppm) signals.
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n.1
title: N-benzyl-4-cyano-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 414 (23), 413 (67), 155 (24), 154 (78), 139 (20), 138 (32), 137 (54), 136 (65), 130 (53), 107 (29), 105 (21), 95 (27), 91 (100), 89 (25). HRMS (C29H21N2O): calcd 413.1648, found 413.1649.
DOI: 10.14272/lvtoefglhowpfs-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H20N2O/c30-21-24-16-19-27(20-17-24)29(32)31(22-25-11-5-2-6-12-25)28-14-8-7-13-26(28)18-15-23-9-3-1-4-10-23/h1-14,16-17,19-20H,22H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3084 (vw), 3060 (w), 3027 (w), 2956 (w), 2922 (w), 2900 (w), 2851 (w), 2228 (w), 1650 (vs), 1605 (w), 1592 (m), 1574 (w), 1565 (w), 1494 (s), 1479 (w), 1453 (m), 1442 (w), 1422 (s), 1400 (m), 1384 (s), 1344 (s), 1316 (vs), 1285 (m), 1261 (w), 1218 (w), 1196 (w), 1176 (w), 1154 (w), 1105 (w), 1069 (w), 1040 (w), 1028 (w), 1016 (w), 1000 (w), 982 (w), 956 (w), 918 (w), 909 (w), 853 (vs), 837 (m), 758 (vs), 725 (vs), 711 (s), 691 (vs), 673 (m), 643 (m), 626 (w), 616 (w), 591 (vs), 572 (w), 564 (w), 554 (m), 537 (s), 517 (m), 482 (m), 459 (w), 452 (w), 418 (s), 382 (w), 375 (w) cm–1.
DOI: 10.14272/rudrsgojguefaa-uhfffaoysa-n.1
title: 4-(1-benzyl-2-phenyl-1H-indole-3-carbonyl)benzonitrile
title: InChI=1S/C29H20N2O/c30-19-21-15-17-24(18-16-21)29(32)27-25-13-7-8-14-26(25)31(20-22-9-3-1-4-10-22)28(27)23-11-5-2-6-12-23/h1-18H,20H2

description: This dataset contains experimental data from a sample (InChI=1S/C29H20N2O/c30-19-21-15-17-24(18-16-21)29(32)27-25-13-7-8-14-26(25)31(20-22-9-3-1-4-10-22)28(27)23-11-5-2-6-12-23/h1-18H,20H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 13C nuclear magnetic resonance spectroscopy (13C NMR) distortionless enhancement with polarization transfer (DEPT) distortionless enhancement with polarization transfer (DEPT) 1H--1H correlation spectroscopy (1H-1H COSY) 1H--13C heteronuclear single quantum coherence (1H-13C HSQC) 1H--13C heteronuclear multiple bond coherence (13C-1H HMBC) mass spectrometry (MS) infrared absorption spectroscopy (IR)
DOI: 10.14272/rudrsgojguefaa-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H20N2O/c30-19-21-15-17-24(18-16-21)29(32)27-25-13-7-8-14-26(25)31(20-22-9-3-1-4-10-22)28(27)23-11-5-2-6-12-23/h1-18H,20H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 191.3 (Cq), 147.6 (Cq), 144.2 (Cq), 137.1 (Cq), 136.7 (Cq), 131.4 (+, CH, 2C), 131.0 (+, CH, 2C), 130.3 (Cq), 129.5 (+, CH), 129.4 (+, CH, 2C), 129.0 (+, CH, 2C), 128.3 (+, CH, 2C), 127.8 (+, CH), 127.8 (Cq), 126.1 (+, CH, 2C), 124.3 (+, CH), 123.3 (+, CH), 122.2 (+, CH), 118.5 (Cq), 114.9 (Cq), 113.8 (Cq), 111.1 (+, CH), 48.2 (–, CH2).
DOI: 10.14272/rudrsgojguefaa-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20N2O/c30-19-21-15-17-24(18-16-21)29(32)27-25-13-7-8-14-26(25)31(20-22-9-3-1-4-10-22)28(27)23-11-5-2-6-12-23/h1-18H,20H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rudrsgojguefaa-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20N2O/c30-19-21-15-17-24(18-16-21)29(32)27-25-13-7-8-14-26(25)31(20-22-9-3-1-4-10-22)28(27)23-11-5-2-6-12-23/h1-18H,20H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/rudrsgojguefaa-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H20N2O/c30-19-21-15-17-24(18-16-21)29(32)27-25-13-7-8-14-26(25)31(20-22-9-3-1-4-10-22)28(27)23-11-5-2-6-12-23/h1-18H,20H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 413 (98) [M+1]+, 412 (54) [M]+, 333 (57), 305 (56), 154 (100), 137 (74), 136 (86), 109 (62), 107 (52), 97 (73), 95 (96), 91 (99). HRMS (C29H21N2O): calcd 413.1648, found 413.1649.