cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.14272/xpswwfdifqngiq-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.48 (dd, J = 8.4, 1.1 Hz, 1H), 8.15 (bs, 1H), 7.55 (dd, J = 7.7, 1.6 Hz, 1H), 7.46–7.40 (m, 5H), 7.38–7.33 (m, 3H), 7.18 (td, J = 7.6, 1.2 Hz, 1H). Impurities: spectrum contains ethyl acetate (4.12 ppm, 2.05 ppm, 1.26 ppm), water (1.57 ppm), cyclohexane (1.43 ppm) and grease (1.26 ppm, 0.07 ppm).
DOI: 10.14272/xpswwfdifqngiq-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 402 (35) [M+2]+, 401 (35) [M+1]+, 400/399 (40/25) [M]+, 209 (68), 207 (71), 155 (36), 154 (100), 139 (27), 138 (42), 137 (64), 136 (74), 111 (24), 109 (34), 107 (32), 105 (28), 97 (51), 95 (53), 91 (35). HRMS (C21H12Cl3NO): calcd 398.9979, found 398.9977.
DOI: 10.14272/xpswwfdifqngiq-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 161.6, 137.9, 136.5, 134.5, 133.3 (2C), 132.1 (+, CH), 131.7 (+, CH, 2C), 129.9 (+, CH), 129.1 (+, CH), 128.7 (+, CH, 2C), 128.6 (+, CH, 2C), 124.8 (+, CH), 122.4, 120.5 (+, CH), 113.3, 96.9, 84.0.
DOI: 10.14272/xpswwfdifqngiq-uhfffaoysa-n.1
title: 2,4,6-trichloro-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: This dataset contains experimental data from a sample (InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)). 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/xpswwfdifqngiq-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C21H12Cl3NO/c22-16-12-17(23)20(18(24)13-16)21(26)25-19-9-5-4-8-15(19)11-10-14-6-2-1-3-7-14/h1-9,12-13H,(H,25,26)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/mrolnkqghllvez-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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 = 169.7, 143.7, 139.9, 136.8, 133.0 (+, CH), 131.7 (+, CH, 2C), 131.2 (q, J = 32.4 Hz), 129.6 (+, CH), 129.4 (+, CH, 2C), 129.0 (+, CH, 2C), 128.8 (+, CH, 2C), 128.7 (+, CH, 2C), 128.5 (+, CH, 2C), 127.9 (+, CH), 127.7 (+, CH), 124.6 (q, J = 3.8 Hz, +, CH, 2C), 123.8 (q, J = 272.8 Hz), 123.1, 122.6, 95.4, 85.9, 53.2 (–, CH2). Impurities: spectrum contains cyclohexane (27.0 ppm) signal.
DOI: 10.14272/mrolnkqghllvez-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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 (%): 457 (30) [M+2]+, 456 (100) [M+1]+, 455 (27) [M]+, 173 (75), 91 (59). HRMS (C29H21F3NO): calcd 456.1570, found 456.1568.
DOI: 10.14272/mrolnkqghllvez-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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 [7.27 ppm], ppm) δ = 7.59–7.53 (m, 2H), 7.52–7.45 (m, 2H), 7.42–7.28 (m, 8H), 7.27–7.16 (m, 3H), 7.15–7.03 (m, 2H), 6.91–6.83 (m, 1H), 5.59 (dd, J = 14.3, 2.3 Hz, 1H), 4.85–4.72 (m, 1H). Impurities: spectrum contains cyclohexane (1.41 ppm) and grease (1.26 ppm, 0.86 ppm).
DOI: 10.14272/mrolnkqghllvez-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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) = 3063 (w), 3031 (vw), 2929 (vw), 1647 (vs), 1621 (w), 1592 (w), 1578 (w), 1514 (w), 1494 (s), 1480 (w), 1449 (m), 1408 (m), 1384 (s), 1356 (w), 1320 (vs), 1295 (vs), 1213 (w), 1166 (vs), 1122 (vs), 1108 (vs), 1077 (m), 1064 (vs), 1044 (w), 1027 (w), 1017 (vs), 969 (m), 915 (w), 850 (vs), 822 (w), 782 (w), 755 (vs), 745 (vs), 727 (s), 713 (m), 688 (vs), 660 (m), 625 (s), 599 (m), 574 (m), 555 (m), 543 (m), 524 (m), 517 (m), 500 (m), 469 (m), 439 (m), 422 (m), 402 (m) cm–1.
DOI: 10.14272/mrolnkqghllvez-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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/mrolnkqghllvez-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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/mrolnkqghllvez-uhfffaoysa-n.1
title: N-benzyl-N-(2-(phenylethynyl)phenyl)-4-(trifluoromethyl)benzamide
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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) 19F nuclear magnetic resonance spectroscopy (19F 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/mrolnkqghllvez-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C29H20F3NO/c30-29(31,32)26-19-17-25(18-20-26)28(34)33(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 = -62.82.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000470.1
title: mass spectrometry (MS) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 479 (17) [M+2]+, 478 (54) [M+1]+, 477 (15) [M]+, 195 (29), 155 (15), 154 (45), 147 (15), 138 (19), 137 (30), 136 (47), 107 (18), 105 (14), 95 (18), 91 (100), 89 (14). HRMS (C28H17F5NO): calcd 478.1225, found 478.1228.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000596.2
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ =7.60–7.52 (m, 2H), 7.48 (dd, J = 7.7, 1.5 Hz, 1H), 7.44–7.35 (m, 3H), 7.33–7.22 (m, 5H), 7.21 (td, J = 7.6, 1.3 Hz, 1H), 7.08 (td, J = 7.7, 1.6 Hz, 1H), 6.86 (dq, J = 7.9, 1.4 Hz, 1H), 5.76 (d, J = 14.3 Hz, 1H), 4.64 (d, J = 14.4 Hz, 1H). Impurities: spectrum contains water (1.56 ppm), cyclohexane (1.43 ppm) and grease (1.26 ppm, 0.86 ppm) signals.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000595.1
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 159.2, 140.9, 136.0, 133.3 (+, CH), 131.9 (+, CH, 2C), 129.4–129.3 (m, +, CH), 129.3 (+, CH, 2C), 129.1 (+, CH), 129.0 (+, CH), 128.7 (+, CH), 128.7 (+, CH, 2C), 128.6 (+, CH, 2C), 128.0 (+, CH), 123.2, 122.6, 96.0, 84.6, 52.5 (–, CH2), C-atoms of the PFP moiety (6C) are not seen in the spectrum. Impurities: spectrum contains cyclohexane (27.1 ppm) signal.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000596.3
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n/chmo0000630.1
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 1664 (vs), 1630 (w), 1524 (s), 1493 (vs), 1483 (vs), 1449 (m), 1441 (m), 1432 (m), 1421 (s), 1391 (vs), 1349 (w), 1327 (m), 1312 (s), 1269 (m), 1249 (m), 1198 (w), 1112 (m), 1077 (m), 1011 (w), 986 (vs), 918 (w), 898 (m), 880 (w), 849 (w), 822 (w), 813 (w), 798 (s), 771 (w), 758 (vs), 751 (vs), 731 (m), 705 (vs), 698 (s), 690 (vs), 674 (m), 662 (m), 642 (m), 609 (s), 584 (w), 567 (m), 555 (m), 538 (vs), 518 (m), 499 (w), 487 (w), 463 (w), 443 (w), 432 (w), 421 (w), 392 (w), 381 (w) cm–1.
DOI: 10.14272/tucalalayjtwfb-uhfffaoysa-n.2
title: N-benzyl-2,3,4,5,6-pentafluoro-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F 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/tucalalayjtwfb-uhfffaoysa-n/chmo0000597.1
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C28H16F5NO/c29-23-22(24(30)26(32)27(33)25(23)31)28(35)34(17-19-11-5-2-6-12-19)21-14-8-7-13-20(21)16-15-18-9-3-1-4-10-18/h1-14H,17H2

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -136.94 (dt, J = 23.5, 7.2 Hz), -138.14 (dt, J = 24.2, 6.9 Hz), -152.22 (t, J = 20.7 Hz), -160.06 (td, J = 21.8, 8.3 Hz), -161.44 (td, J = 22.2, 8.6 Hz).
DOI: 10.14272/cszztduujoinip-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3061 (vw), 3030 (vw), 2925 (m), 2851 (w), 2214 (vw), 1650 (vs), 1592 (w), 1571 (w), 1494 (s), 1479 (m), 1448 (s), 1395 (s), 1354 (w), 1319 (m), 1298 (w), 1255 (m), 1224 (m), 1196 (s), 1179 (m), 1157 (w), 1139 (w), 1102 (w), 1078 (m), 1040 (w), 1027 (w), 986 (m), 949 (w), 916 (w), 894 (w), 874 (w), 856 (w), 841 (w), 820 (w), 807 (w), 778 (w), 754 (vs), 731 (s), 690 (vs), 656 (m), 619 (s), 574 (m), 562 (m), 554 (m), 541 (m), 520 (s), 500 (m), 492 (w), 463 (m), 441 (w), 421 (m), 390 (w), 381 (w) cm–1.
DOI: 10.14272/cszztduujoinip-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 176.5, 143.9, 137.8, 132.9 (+, CH), 131.8 (+, CH, 2C), 129.6 (+, CH), 129.2 (+, CH, 2C), 129.0 (+, CH), 128.8 (+, CH), 128.5 (+, CH, 2C), 128.3 (+, CH, 2C), 127.9 (+, CH), 127.2 (+, CH), 123.3, 122.7, 95.0, 85.7, 52.0 (–, CH2), 42.3 (+, CH), 30.2 (–, CH2), 28.9 (–, CH2), 25.8 (–, CH2), 25.8 (–, CH2), 25.5 (–, CH2).
DOI: 10.14272/cszztduujoinip-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cszztduujoinip-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.27 ppm], ppm) δ = 7.50 (td, J = 1.4 Hz, J = 7.9 Hz, 1H), 7.42–7.39 (m, 2H), 7.28–7.13 (m, 10H), 6.74 (d, J = 7.8 Hz, 1H), 5.47 (d, J = 14.3 Hz, 1H), 4.23 (d, J = 14.3 Hz, 1H), 2.06–1.99 (m, 1H), 1.60–1.54 (m, 4H), 1.49–1.38 (m, 2H), 1.17–1.04 (m, 2H), 0.94–0.78 (m, 2H).
DOI: 10.14272/cszztduujoinip-uhfffaoysa-n.1
title: N-benzyl-N-(2-(phenylethynyl)phenyl)cyclohexanecarboxamide
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: This dataset contains experimental data from a sample (InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2). 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/cszztduujoinip-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/cszztduujoinip-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C28H27NO/c30-28(26-17-8-3-9-18-26)29(22-24-14-6-2-7-15-24)27-19-11-10-16-25(27)21-20-23-12-4-1-5-13-23/h1-2,4-7,10-16,19,26H,3,8-9,17-18,22H2

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 395 (31) [M+2]+, 394 (100)[M+1]+, 393 (11) [M]+, 282 (13), 206 (15), 91 (49). HRMS (C28H28NO): calcd 394.2165, found 394.2164.
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n.2
title: 2,3,4,5,6-pentafluoro-N-(2-(phenylethynyl)phenyl)benzamide
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: This dataset contains experimental data from a sample (InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR)
DOI: 10.14272/yuwyobxukkdkqp-uhfffaoysa-n/chmo0000593.1
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C21H10F5NO/c22-16-15(17(23)19(25)20(26)18(16)24)21(28)27-14-9-5-4-8-13(14)11-10-12-6-2-1-3-7-12/h1-9H,(H,27,28)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.53 (s, 1H), 8.50 (d, J = 7.4 Hz, 1H), 7.56 (dd, J = 7.7, 1.6 Hz, 1H), 7.50 (dt, J = 6.7, 2.2 Hz, 2H), 7.45–7.35 (m, 4H), 7.19 (td, J = 7.6, 1.2 Hz, 1H). Impurities: spectrum contains water (1.55 ppm) and grease (1.26 ppm, 0.86 ppm) signals. For full analysis please see: https://dx.doi.org/10.14272/reaction/SA-FUHFF-UHFFFADPSC-GYULHUSZSR-UHFFFADPSC-NUHFF-NUHFF-NUHFF-ZZZ.
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n/chmo0000630
title: infrared absorption spectroscopy (IR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for infrared absorption spectroscopy (IR) IR (ATR, ṽ) = 3301 (w), 3245 (w), 3065 (w), 1653 (vs), 1606 (w), 1577 (m), 1530 (s), 1493 (m), 1446 (s), 1407 (w), 1329 (vs), 1319 (vs), 1310 (vs), 1264 (m), 1238 (w), 1191 (w), 1162 (s), 1156 (s), 1113 (vs), 1089 (s), 1065 (vs), 1041 (m), 1028 (m), 1017 (s), 999 (m), 973 (w), 965 (w), 953 (w), 905 (m), 864 (m), 851 (vs), 836 (m), 817 (w), 772 (w), 754 (vs), 735 (m), 700 (m), 686 (vs), 639 (s), 625 (vs), 588 (s), 562 (m), 551 (m), 541 (m), 523 (w), 513 (s), 493 (m), 482 (s), 470 (s), 408 (m), 385 (m) cm–1.
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n/chmo0000470
title: mass spectrometry (MS) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for mass spectrometry (MS) MS (FAB, 3-NBA), m/z (%): 366 (29) [M+1]+, 365 (27) [M]+, 173 (100), 154 (45), 137 (33), 136 (44), 91 (28). HRMS (C22H14F3NO): calcd 366.1100, found 366.1102.
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n/chmo0000593
title: 1H nuclear magnetic resonance spectroscopy (1H NMR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for 1H nuclear magnetic resonance spectroscopy (1H NMR) 1H NMR (400 MHz, CDCl3 [7.26 ppm] ppm) δ = 8.92 (s, 1H), 8.60 (d, J = 8.3 Hz, 1H), 8.07 (d, J = 8.1 Hz, 2H), 7.75 (d, J = 8.2 Hz, 2H), 7.60 – 7.49 (m, 3H), 7.48 – 7.36 (m, 4H), 7.15 (td, J = 7.6, 1.1 Hz, 1H). Impurities: spectrum contains water (1.59 ppm), cyclohexane (1.43 ppm) and grease (1.26 ppm, 0.09 ppm).
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n.1
title: N-(2-(phenylethynyl)phenyl)-4-(trifluoromethyl)benzamide
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: This dataset contains experimental data from a sample (InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)). The datasets from the following experiments are available: 1H nuclear magnetic resonance spectroscopy (1H NMR) 19F nuclear magnetic resonance spectroscopy (19F 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/kbhxjgardjltnf-uhfffaoysa-n/chmo0000596.1
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n/chmo0000595
title: 13C nuclear magnetic resonance spectroscopy (13C NMR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for 13C nuclear magnetic resonance spectroscopy (13C NMR) 13C NMR (101 MHz, CDCl3 [77.16 ppm] ppm) δ = 163.8, 138.7, 138.3, 133.9 (q, J = 33.0 Hz), 131.8 (+, CH), 131.5 (+, CH, 2C), 130.1 (+, CH), 129.4 (+, CH), 128.9 (+, CH, 2C), 127.6 (+, CH, 2C), 126.1 (q, J = 3.8 Hz, +, CH, 2C), 124.2 (+, CH), 123.7 (q, J = 272.8 Hz), 122.2, 119.5 (+, CH), 112.7, 97.4, 84.4.
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n/chmo0000596
title: distortionless enhancement with polarization transfer (DEPT) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for distortionless enhancement with polarization transfer (DEPT)
DOI: 10.14272/kbhxjgardjltnf-uhfffaoysa-n/chmo0000597
title: 19F nuclear magnetic resonance spectroscopy (19F NMR) ()
title: InChI=1S/C22H14F3NO/c23-22(24,25)19-14-12-18(13-15-19)21(27)26-20-9-5-4-8-17(20)11-10-16-6-2-1-3-7-16/h1-9,12-15H,(H,26,27)

description: dataset for 19F nuclear magnetic resonance spectroscopy (19F NMR) 19F NMR (376 MHz, CDCl3, ppm) δ = -62.95.
DOI: 10.5517/ccdc.csd.cc2bx2x8
title: CCDC 2171950: Experimental Crystal Structure Determination

description: Related Article: Jeanette A. Krause, Rick Simons, William B. Connick|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc28gsxg
title: CCDC 2099596: Experimental Crystal Structure Determination

description: Related Article: Fu-Ying Li|2022|CSD Communication|||
description: Related Article: Fu-Ying Li, Xuan Wen, Zhen-Zhen Xue, Jie Pan, Qi Wei, Li Wei|2022|Cryst.Growth Des.|22|4601|doi:10.1021/acs.cgd.2c00521
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2bx9td
title: CCDC 2172164: Experimental Crystal Structure Determination

description: Related Article: Alexandr V. Vinogradov, Haldor Zaake-Hertling, Peter Lönnecke, Evamarie Hey-Hawkins|2022|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.