Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2C(C)(C)C)COCCN1 | 6 | 6 | [0.17263328 0.61328129 0.25452667 0.66640627] | [0.14255515 0.57695316 0.84825374 0.71523439] | 13C NMR | 126 MHz | CDCl3 | 157.7, 76.4, 67.8, 64.2, 53.4, 42.1, 30.7, 24.9 | null | [(157.7, None, None), (76.4, None, None), (67.8, None, None), (64.2, None, None), (53.4, None, None), (42.1, None, None), (30.7, None, None), (24.9, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2C2CCCCC2)COCCN1 | 6 | 6 | [0.17591913 0.7570313 0.26236214 0.82265627] | [0.14306067 0.72500002 0.85027578 0.88750003] | 1H NMR | 500 MHz | CDCl3 | 5.27-5.09 (m, 1H), 4.58 (d, J = 11.6 Hz, 1H), 3.78-3.67 (m, 1H), 3.62-3.47 (m, 2H), 2.97-2.86 (m, 1H), 2.75-2.62 (m, 1H), 2.13-1.90 (m, 9H), 1.79-1.73 (m, 1H), 1.40 (s, 3H) | null | [('m', [], '1H', 5.27, 5.09), ('d', ['11.6Hz'], '1H', 4.58, 4.58), ('m', [], '1H', 3.78, 3.67), ('m', [], '2H', 3.62, 3.47), ('m', [], '1H', 2.97, 2.86), ('m', [], '1H', 2.75, 2.62), ('m', [], '9H', 2.13, 1.9), ('m', [], '1H', 1.79, 1.73), ('s', [], '3H', 1.4, 1.4)] | 21 | 9 | 20 |
10.1021_acs.orglett.6b03807 | CC1(c2nnnn2C2CCCCC2)COCCN1 | 6 | 6 | [0.17591913 0.7570313 0.26236214 0.82265627] | [0.14306067 0.72500002 0.85027578 0.88750003] | 13C NMR | 126 MHz | CDCl3 | 155.7, 74.6, 67.8, 66.1, 59.0, 52.5, 42.0, 33.5, 33.2, 25.6, 24.9, 24.2 | null | [(155.7, None, None), (74.6, None, None), (67.8, None, None), (66.1, None, None), (59.0, None, None), (52.5, None, None), (42.0, None, None), (33.5, None, None), (33.2, None, None), (25.6, None, None), (24.9, None, None), (24.2, None, None)] | 12 | 10 | 12 |
10.1021_acs.orglett.6b03807 | Clc1ccc(Cn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.15595129 0.1366211 0.29774817 0.19755861] | [0.14862133 0.11035157 0.84926471 0.29707032] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.33 (m, 2H), 7.27-7.20 (m, 2H), 5.75 (q, J = 15.1 Hz, 2H), 4.21 (dd, J = 9.6, 3.3 Hz, 1H), 3.94 (dd, J = 11.5, 3.4 Hz, 1H), 3.90-3.82 (m, 1H), 3.72 (dd, J = 11.5, 9.6 Hz, 1H), 3.63-3.51 (m, 1H), 3.10-2.93 (m, 2H) | null | [('m', [], '2H', 7.43, 7.33), ('m', [], '2H', 7.27, 7.2), ('q', ['15.1Hz'], '2H', 5.75, 5.75), ('dd', ['9.6Hz', '3.3Hz'], '1H', 4.21, 4.21), ('dd', ['11.5Hz', '3.4Hz'], '1H', 3.94, 3.94), ('m', [], '1H', 3.9, 3.82), ('dd', ['11.5Hz', '9.6Hz'], '1H', 3.72, 3.72), ('m', [], '1H', 3.63, 3.51), ('m', [], '2H', 3.1, 2.93)] | 14 | 8 | 13 |
10.1021_acs.orglett.6b03807 | Clc1ccc(Cn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.15595129 0.1366211 0.29774817 0.19755861] | [0.14862133 0.11035157 0.84926471 0.29707032] | 13C NMR | 126 MHz | CDCl3 | 152.9, 135.1, 132.2, 129.4, 129.3, 69.4, 67.7, 50.8, 49.9, 45.2 | null | [(152.9, None, None), (135.1, None, None), (132.2, None, None), (129.4, None, None), (129.3, None, None), (69.4, None, None), (67.7, None, None), (50.8, None, None), (49.9, None, None), (45.2, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03807 | c1ccc(Cn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.16151196 0.36054688 0.27828586 0.42109376] | [0.14609375 0.30664064 0.84825374 0.46953128] | 1H NMR | 500 MHz | CDCl3 | 7.46-7.35 (m, 3H), 7.32-7.20 (m, 2H), 5.75 (d, J = 15.0 Hz, 2H), 4.20 (dd, J = 9.6, 3.4 Hz, 1H), 3.91-3.79 (m, 2H), 3.70 (dd, J = 11.5, 9.6 Hz, 1H), 3.62-3.50 (m, 1H), 3.11-2.97 (m, 2H) | null | [('m', [], '3H', 7.46, 7.35), ('m', [], '2H', 7.32, 7.2), ('d', ['15.0Hz'], '2H', 5.75, 5.75), ('dd', ['9.6Hz', '3.4Hz'], '1H', 4.2, 4.2), ('m', [], '2H', 3.91, 3.79), ('dd', ['11.5Hz', '9.6Hz'], '1H', 3.7, 3.7), ('m', [], '1H', 3.62, 3.5), ('m', [], '2H', 3.11, 2.97)] | 15 | 9 | 14 |
10.1021_acs.orglett.6b03807 | c1ccc(Cn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.16151196 0.36054688 0.27828586 0.42109376] | [0.14609375 0.30664064 0.84825374 0.46953128] | 13C NMR | 126 MHz | CDCl3 | 153.0, 133.7, 129.2, 129.0, 127.8, 69.4, 67.7, 51.4, 49.9, 45.2 | null | [(153.0, None, None), (133.7, None, None), (129.2, None, None), (129.0, None, None), (127.8, None, None), (69.4, None, None), (67.7, None, None), (51.4, None, None), (49.9, None, None), (45.2, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03807 | c1ccc(CCn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.16151196 0.52890627 0.28637409 0.58046877] | [0.14659928 0.47890627 0.84825374 0.64062504] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.20 (m, 3H), 7.08-6.93 (m, 2H), 4.81-4.62 (m, 2H), 3.85-3.67 (m, 2H), 3.64-3.43 (m, 3H), 3.26 (t, J = 6.8 Hz, 2H), 2.92-2.80 (m, 2H) | null | [('m', [], '3H', 7.36, 7.2), ('m', [], '2H', 7.08, 6.93), ('m', [], '2H', 4.81, 4.62), ('m', [], '2H', 3.85, 3.67), ('m', [], '3H', 3.64, 3.43), ('t', ['6.8Hz'], '2H', 3.26, 3.26), ('m', [], '2H', 2.92, 2.8)] | 17 | 10 | 16 |
10.1021_acs.orglett.6b03807 | c1ccc(CCn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.16151196 0.52890627 0.28637409 0.58046877] | [0.14659928 0.47890627 0.84825374 0.64062504] | 13C NMR | 126 MHz | CDCl3 | 153.4, 136.6, 129.0, 128.8, 127.4, 69.4, 67.6, 49.6, 49.2, 45.2, 36.4 | null | [(153.4, None, None), (136.6, None, None), (129.0, None, None), (128.8, None, None), (127.4, None, None), (69.4, None, None), (67.6, None, None), (49.6, None, None), (49.2, None, None), (45.2, None, None), (36.4, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.16277575 0.70546877 0.31493567 0.7648438 ] | [0.1476103 0.65156255 0.85128684 0.81328128] | 1H NMR | 500 MHz | CDCl3 | 7.27-7.16 (m, 2H), 6.96-6.82 (m, 2H), 5.63 (d, J = 14.9 Hz, 2H), 4.17 (dd, J = 9.6, 3.3 Hz, 1H), 3.88-3.80 (m, 2H), 3.78 (s, 3H), 3.70-3.60 (m, 1H), 3.60-3.49 (m, 1H), 3.07-2.92 (m, 2H) | null | [('m', [], '2H', 7.27, 7.16), ('m', [], '2H', 6.96, 6.82), ('d', ['14.9Hz'], '2H', 5.63, 5.63), ('dd', ['9.6Hz', '3.3Hz'], '1H', 4.17, 4.17), ('m', [], '2H', 3.88, 3.8), ('s', [], '3H', 3.78, 3.78), ('m', [], '1H', 3.7, 3.6), ('m', [], '1H', 3.6, 3.49), ('m', [], '2H', 3.07, 2.92)] | 17 | 9 | 16 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C2COCCN2)cc1 | 7 | 7 | [0.16277575 0.70546877 0.31493567 0.7648438 ] | [0.1476103 0.65156255 0.85128684 0.81328128] | 13C NMR | 126 MHz | CDCl3 | 160.0, 152.9, 129.4, 125.7, 114.5, 69.4, 67.7, 55.3, 51.0, 49.8, 45.2 | null | [(160.0, None, None), (152.9, None, None), (129.4, None, None), (125.7, None, None), (114.5, None, None), (69.4, None, None), (67.7, None, None), (55.3, None, None), (51.0, None, None), (49.8, None, None), (45.2, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03807 | C1CCC(n2nnnc2C2COCCN2)CC1 | 8 | 8 | [0.18400736 0.21757814 0.26994486 0.28320314] | [0.1476103 0.08525391 0.84825374 0.17431643] | 13C NMR | 126 MHz | CDCl3 | 153.0, 138.9, 130.7, 129.8, 127.7, 69.4, 67.7, 51.2, 49.8, 45.2, 21.1 | null | [(153.0, None, None), (138.9, None, None), (130.7, None, None), (129.8, None, None), (127.7, None, None), (69.4, None, None), (67.7, None, None), (51.2, None, None), (49.8, None, None), (45.2, None, None), (21.1, None, None)] | 11 | 9 | 11 |
10.1021_acs.orglett.6b03807 | C1CCC(n2nnnc2C2COCCN2)CC1 | 8 | 8 | [0.18400736 0.21757814 0.26994486 0.28320314] | [0.1476103 0.08525391 0.84825374 0.17431643] | 1H NMR | 500 MHz | CDCl3 | 4.58-4.41 (m, 1H), 4.17-4.02 (m, 2H), 3.97-3.82 (m, 3H), 2.73-2.52 (m, 3H), 2.08-1.91 (m, 6H), 1.83-1.71 (m, 1H), 1.51-1.29 (m, 3H) | null | [('m', [], '1H', 4.58, 4.41), ('m', [], '2H', 4.17, 4.02), ('m', [], '3H', 3.97, 3.82), ('m', [], '3H', 2.73, 2.52), ('m', [], '6H', 2.08, 1.91), ('m', [], '1H', 1.83, 1.71), ('m', [], '3H', 1.51, 1.29)] | 19 | 9 | 19 |
10.1021_acs.orglett.6b03807 | C1CCC(n2nnnc2C2COCCN2)CC1 | 8 | 8 | [0.18400736 0.21757814 0.26994486 0.28320314] | [0.1476103 0.08525391 0.84825374 0.17431643] | 13C NMR | 126 MHz | CDCl3 | 152.1, 60.2, 60.1, 59.3, 58.2, 49.7, 33.1, 32.9, 25.2, 24.7 | null | [(152.1, None, None), (60.2, None, None), (60.1, None, None), (59.3, None, None), (58.2, None, None), (49.7, None, None), (33.1, None, None), (32.9, None, None), (25.2, None, None), (24.7, None, None)] | 11 | 9 | 10 |
10.1021_acs.orglett.6b03807 | CC(C)(C)n1nnnc1C1COCCN1 | 8 | 8 | [0.18754596 0.39257816 0.27019763 0.44335941] | [0.14912685 0.35664063 0.8477482 0.37148439] | 1H NMR | 500 MHz | CDCl3 | 4.43 (dd, J = 10.1, 3.3 Hz, 1H), 4.05 (dd, J = 11.6, 3.3 Hz, 1H), 3.98-3.87 (m, 2H), 3.60 (td, J = 11.5, 3.2 Hz, 1H), 3.17-2.97 (m, 2H), 1.80 (s, 9H) | null | [('dd', ['10.1Hz', '3.3Hz'], '1H', 4.43, 4.43), ('dd', ['11.6Hz', '3.3Hz'], '1H', 4.05, 4.05), ('m', [], '2H', 3.98, 3.87), ('td', ['11.5Hz', '3.2Hz'], '1H', 3.6, 3.6), ('m', [], '2H', 3.17, 2.97), ('s', [], '9H', 1.8, 1.8)] | 17 | 6 | 16 |
10.1021_acs.orglett.6b03807 | CC(C)(C)n1nnnc1C1COCCN1 | 8 | 8 | [0.18754596 0.39257816 0.27019763 0.44335941] | [0.14912685 0.35664063 0.8477482 0.37148439] | 13C NMR | 126 MHz | CDCl3 | 152.8, 70.8, 68.0, 61.7, 51.0, 45.6, 29.9 | null | [(152.8, None, None), (70.8, None, None), (68.0, None, None), (61.7, None, None), (51.0, None, None), (45.6, None, None), (29.9, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.6b03807 | CC(C)(C)CC(C)(C)n1nnnc1C1COCCN1 | 8 | 8 | [0.16555608 0.54296879 0.27803311 0.59453128] | [0.13295038 0.51757816 0.84825374 0.66601562] | 1H NMR | 500 MHz | CDCl3 | 4.44 (dd, J = 9.8, 3.4 Hz, 1H), 4.04-3.85 (m, 3H), 3.60 (td, J = 11.2, 3.8 Hz, 1H), 3.14-2.98 (m, 2H), 2.17-1.96 (m, 2H), 1.89 (s, 3H), 1.85 (s, 3H), 0.78 (s, 9H) | null | [('dd', ['9.8Hz', '3.4Hz'], '1H', 4.44, 4.44), ('m', [], '3H', 4.04, 3.85), ('td', ['11.2Hz', '3.8Hz'], '1H', 3.6, 3.6), ('m', [], '2H', 3.14, 2.98), ('m', [], '2H', 2.17, 1.96), ('s', [], '3H', 1.89, 1.89), ('s', [], '3H', 1.85, 1.85), ('s', [], '9H', 0.78, 0.78)] | 25 | 8 | 24 |
10.1021_acs.orglett.6b03807 | CC(C)(C)CC(C)(C)n1nnnc1C1COCCN1 | 8 | 8 | [0.16555608 0.54296879 0.27803311 0.59453128] | [0.13295038 0.51757816 0.84825374 0.66601562] | 13C NMR | 126 MHz | CDCl3 | 153.1, 70.7, 67.9, 65.1, 53.5, 51.3, 45.5, 31.6, 30.6, 30.4, 30.1 | null | [(153.1, None, None), (70.7, None, None), (67.9, None, None), (65.1, None, None), (53.5, None, None), (51.3, None, None), (45.5, None, None), (31.6, None, None), (30.6, None, None), (30.4, None, None), (30.1, None, None)] | 13 | 10 | 11 |
10.1021_acs.orglett.6b03807 | CCCCn1nnnc1C1COCCN1 | 8 | 8 | [0.17465534 0.7179688 0.28435205 0.76953133] | [0.13446692 0.67656253 0.84825374 0.83828127] | 1H NMR | 500 MHz | CDCl3 | 4.56-4.41 (m, 2H), 4.32 (dd, J = 9.9, 3.3 Hz, 1H), 4.06 (dd, J = 11.5, 3.3 Hz, 1H), 3.97-3.88 (m, 1H), 3.83 (dd, J = 11.5, 9.9 Hz, 1H), 3.62 (td, J = 11.2, 2.9 Hz, 1H), 3.18-3.00 (m, 2H), 2.00-1.88 (m, 2H), 1.48-1.35 (m, 2H), 1.00 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 4.56, 4.41), ('dd', ['9.9Hz', '3.3Hz'], '1H', 4.32, 4.32), ('dd', ['11.5Hz', '3.3Hz'], '1H', 4.06, 4.06), ('m', [], '1H', 3.97, 3.88), ('dd', ['11.5Hz', '9.9Hz'], '1H', 3.83, 3.83), ('td', ['11.2Hz', '2.9Hz'], '1H', 3.62, 3.62), ('m', [], '2H', 3.18, 3.0), ('m', [], '2H', 2.0, 1.88), ('m', [], '2H', 1.... | 17 | 9 | 16 |
10.1021_acs.orglett.6b03807 | CCCCn1nnnc1C1COCCN1 | 8 | 8 | [0.17465534 0.7179688 0.28435205 0.76953133] | [0.13446692 0.67656253 0.84825374 0.83828127] | 13C NMR | 126 MHz | CDCl3 | 152.8, 69.9, 67.9, 49.9, 47.6, 45.4, 31.9, 19.7, 13.5 | null | [(152.8, None, None), (69.9, None, None), (67.9, None, None), (49.9, None, None), (47.6, None, None), (45.4, None, None), (31.9, None, None), (19.7, None, None), (13.5, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.6b03807 | C(CNC(CCl)c1nnnn1Cc1ccccc1)NC(=O)OC(C)(C)C | 9 | 9 | [0.16732538 0.11396485 0.32049635 0.16923829] | [0.14862133 0.08710938 0.84825374 0.29804688] | 1H NMR | 500 MHz | CDCl3 | 7.41-7.35 (m, 2H), 7.32-7.27 (m, 1H), 7.26-7.20 (m, 2H), 5.83-5.63 (m, 2H), 4.91 (s, 1H), 4.20 (t, J = 6.6, 1.0 Hz, 1H), 3.85 (dd, J = 11.2, 6.5 Hz, 1H), 3.74 (dd, J = 11.3, 6.7 Hz, 1H), 3.12-2.95 (m, 2H), 2.53-2.40 (m, 1H), 2.35-2.24 (m, 1H), 1.41 (s, 9H) | null | [('m', [], '2H', 7.41, 7.35), ('m', [], '1H', 7.32, 7.27), ('m', [], '2H', 7.26, 7.2), ('m', [], '2H', 5.83, 5.63), ('s', [], '1H', 4.91, 4.91), ('t', ['6.6Hz', '1.0Hz'], '1H', 4.2, 4.2), ('dd', ['11.2Hz', '6.5Hz'], '1H', 3.85, 3.85), ('dd', ['11.3Hz', '6.7Hz'], '1H', 3.74, 3.74), ('m', [], '2H', 3.12, 2.95), ('m', [],... | 25 | 11 | 24 |
10.1021_acs.orglett.6b03807 | C(CNC(CCl)c1nnnn1Cc1ccccc1)NC(=O)OC(C)(C)C | 9 | 9 | [0.16732538 0.11396485 0.32049635 0.16923829] | [0.14862133 0.08710938 0.84825374 0.29804688] | 13C NMR | 126 MHz | CDCl3 | 156.1, 154.2, 133.6, 129.2, 129.0, 127.7, 79.4, 53.8, 51.4, 45.9, 44.4, 40.1, 28.5 | null | [(156.1, None, None), (154.2, None, None), (133.6, None, None), (129.2, None, None), (129.0, None, None), (127.7, None, None), (79.4, None, None), (53.8, None, None), (51.4, None, None), (45.9, None, None), (44.4, None, None), (40.1, None, None), (28.5, None, None)] | 17 | 13 | 13 |
10.1021_acs.orglett.6b03807 | C(CNC(CCl)c1nnnn1C1CCCCC1)NC(=O)OC(C)(C)C | 9 | 9 | [0.17920498 0.60742191 0.31468293 0.67226564] | [0.14811582 0.45195316 0.84673713 0.51835941] | 13C NMR | 126 MHz | CDCl3 | 160.0, 156.1, 154.0, 129.3, 125.4, 114.6, 79.4, 55.3, 53.9, 51.0, 45.9, 44.5, 40.1, 28.4 | null | [(160.0, None, None), (156.1, None, None), (154.0, None, None), (129.3, None, None), (125.4, None, None), (114.6, None, None), (79.4, None, None), (55.3, None, None), (53.9, None, None), (51.0, None, None), (45.9, None, None), (44.5, None, None), (40.1, None, None), (28.4, None, None)] | 16 | 12 | 14 |
10.1021_acs.orglett.6b03807 | C(CNC(CCl)c1nnnn1C1CCCCC1)NC(=O)OC(C)(C)C | 9 | 9 | [0.17920498 0.60742191 0.31468293 0.67226564] | [0.14811582 0.45195316 0.84673713 0.51835941] | 1H NMR | 500 MHz | CDCl3 | 4.92 (s, 1H), 4.53-4.44 (m, 1H), 4.31 (t, J = 6.8 Hz, 1H), 4.02 (dd, J = 11.1, 6.5 Hz, 1H), 3.87 (dd, J = 11.1, 7.2 Hz, 1H), 3.26-3.08 (m, 2H), 2.70-2.60 (m, 1H), 2.59-2.49 (m, 1H), 2.05-1.90 (m, 7H), 1.81-1.71 (m, 1H), 1.41 (s, 12H) | null | [('s', [], '1H', 4.92, 4.92), ('m', [], '1H', 4.53, 4.44), ('t', ['6.8Hz'], '1H', 4.31, 4.31), ('dd', ['11.1Hz', '6.5Hz'], '1H', 4.02, 4.02), ('dd', ['11.1Hz', '7.2Hz'], '1H', 3.87, 3.87), ('m', [], '2H', 3.26, 3.08), ('m', [], '1H', 2.7, 2.6), ('m', [], '1H', 2.59, 2.49), ('m', [], '7H', 2.05, 1.9), ('m', [], '1H', 1.... | 29 | 11 | 29 |
10.1021_acs.orglett.6b03807 | C(CNC(CCl)c1nnnn1C1CCCCC1)NC(=O)OC(C)(C)C | 9 | 9 | [0.17920498 0.60742191 0.31468293 0.67226564] | [0.14811582 0.45195316 0.84673713 0.51835941] | 13C NMR | 126 MHz | CDCl3 | 156.0, 153.2, 79.5, 58.1, 54.1, 46.0, 44.7, 40.3, 33.3, 33.0, 28.4, 25.3, 24.8 | null | [(156.0, None, None), (153.2, None, None), (79.5, None, None), (58.1, None, None), (54.1, None, None), (46.0, None, None), (44.7, None, None), (40.3, None, None), (33.3, None, None), (33.0, None, None), (28.4, None, None), (25.3, None, None), (24.8, None, None)] | 16 | 12 | 13 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C(CCl)Nc2ccccc2NC(=O)OC(C)(C)C)cc1 | 10 | 10 | [0.14482997 0.45546877 0.36321234 0.51015627] | [0.37509193 0.45312504 0.8462317 0.51796877] | 1H NMR | 500 MHz | CDCl3 | 7.40 (d, J = 7.9 Hz, 1H), 7.09-7.01 (m, 2H), 6.96 (td, J = 7.7, 1.6 Hz, 1H), 6.89 (td, J = 7.7, 1.5 Hz, 1H), 6.83-6.77 (m, 2H), 6.58 (s, 1H), 6.45-6.36 (m, 1H), 5.56-5.35 (m, 2H), 4.90-4.77 (m, 1H), 4.64-4.54 (m, 1H), 3.89 (d, J = 6.4 Hz, 2H), 3.78 (s, 3H), 1.51 (s, 9H) | null | [('d', ['7.9Hz'], '1H', 7.4, 7.4), ('m', [], '2H', 7.09, 7.01), ('td', ['7.7Hz', '1.6Hz'], '1H', 6.96, 6.96), ('td', ['7.7Hz', '1.5Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 6.83, 6.77), ('s', [], '1H', 6.58, 6.58), ('m', [], '1H', 6.45, 6.36), ('m', [], '2H', 5.56, 5.35), ('m', [], '1H', 4.9, 4.77), ('m', [], '1H', 4.64... | 27 | 13 | 27 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C(CCl)Nc2ccccc2NC(=O)OC(C)(C)C)cc1 | 10 | 10 | [0.14482997 0.45546877 0.36321234 0.51015627] | [0.37509193 0.45312504 0.8462317 0.51796877] | 13C NMR | 126 MHz | CDCl3 | 160.0, 154.0, 153.8, 138.1, 129.3, 126.9, 126.3, 125.2, 125.0, 121.5, 115.5, 114.5, 80.9, 55.3, 51.8, 51.2, 44.6, 28.3 | null | [(160.0, None, None), (154.0, None, None), (153.8, None, None), (138.1, None, None), (129.3, None, None), (126.9, None, None), (126.3, None, None), (125.2, None, None), (125.0, None, None), (121.5, None, None), (115.5, None, None), (114.5, None, None), (80.9, None, None), (55.3, None, None), (51.8, None, None), (51.2, ... | 22 | 18 | 18 |
10.1021_acs.orglett.6b03807 | c1(NC(=O)OC(C)(C)C)ccccc1NC(CCl)c1nnnn1Cc1ccc(Cl)cc1 | 10 | 10 | [0.14533549 0.67968758 0.34349726 0.73203131] | [0.35411306 0.67343756 0.84724267 0.73906253] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.31 (m, 1H), 7.25-7.20 (m, 2H), 7.04-7.00 (m, 2H), 6.97 (td, J = 7.7, 1.6 Hz, 1H), 6.89 (td, J = 7.6, 1.4 Hz, 1H), 6.58 (s, 1H), 6.44-6.37 (m, 1H), 5.59-5.42 (m, 2H), 4.92-4.84 (m, 1H), 4.76-4.70 (m, 1H), 4.00-3.92 (m, 2H), 1.50 (s, 9H) | null | [('m', [], '1H', 7.37, 7.31), ('m', [], '2H', 7.25, 7.2), ('m', [], '2H', 7.04, 7.0), ('td', ['7.7Hz', '1.6Hz'], '1H', 6.97, 6.97), ('td', ['7.6Hz', '1.4Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 6.58, 6.58), ('m', [], '1H', 6.44, 6.37), ('m', [], '2H', 5.59, 5.42), ('m', [], '1H', 4.92, 4.84), ('m', [], '1H', 4.76, 4.7)... | 24 | 12 | 24 |
10.1021_acs.orglett.6b03807 | c1(NC(=O)OC(C)(C)C)ccccc1NC(CCl)c1nnnn1Cc1ccc(Cl)cc1 | 10 | 10 | [0.14533549 0.67968758 0.34349726 0.73203131] | [0.35411306 0.67343756 0.84724267 0.73906253] | 13C NMR | 126 MHz | CDCl3 | 154.1, 153.9, 138.3, 134.9, 131.7, 129.2, 129.2, 126.6, 126.5, 125.5, 121.4, 115.1, 81.0, 51.8, 50.8, 44.8, 28.3 | null | [(154.1, None, None), (153.9, None, None), (138.3, None, None), (134.9, None, None), (131.7, None, None), (129.2, None, None), (129.2, None, None), (126.6, None, None), (126.5, None, None), (125.5, None, None), (121.4, None, None), (115.1, None, None), (81.0, None, None), (51.8, None, None), (50.8, None, None), (44.8, ... | 21 | 17 | 17 |
10.1021_acs.orglett.6b03807 | c1(NC(=O)OC(C)(C)C)ccccc1NC(CCl)c1nnnn1C1CCCCC1 | 11 | 11 | [0.17516085 0.59765629 0.32833182 0.66171881] | [0.1476103 0.52890627 0.8477482 0.73984381] | 1H NMR | 500 MHz | CDCl3 | 7.41 (d, J = 8.0 Hz, 1H), 7.00 (td, J = 7.7, 1.5 Hz, 1H), 6.88 (td, J = 7.7, 1.4 Hz, 1H), 6.76 (s, 1H), 6.66-6.58 (m, 1H), 5.03-4.93 (m, 1H), 4.78-4.68 (m, 1H), 4.37-4.27 (m, 1H), 4.13-4.02 (m, 2H), 1.93-1.65 (m, 8H), 1.50 (s, 9H), 1.33-1.23 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 7.41, 7.41), ('td', ['7.7Hz', '1.5Hz'], '1H', 7.0, 7.0), ('td', ['7.7Hz', '1.4Hz'], '1H', 6.88, 6.88), ('s', [], '1H', 6.76, 6.76), ('m', [], '1H', 6.66, 6.58), ('m', [], '1H', 5.03, 4.93), ('m', [], '1H', 4.78, 4.68), ('m', [], '1H', 4.37, 4.27), ('m', [], '2H', 4.13, 4.02), ('m', [], '8H', 1.9... | 29 | 13 | 29 |
10.1021_acs.orglett.6b03807 | c1(NC(=O)OC(C)(C)C)ccccc1NC(CCl)c1nnnn1C1CCCCC1 | 11 | 11 | [0.17516085 0.59765629 0.32833182 0.66171881] | [0.1476103 0.52890627 0.8477482 0.73984381] | 13C NMR | 126 MHz | CDCl3 | 153.9, 153.1, 137.8, 127.2, 126.1, 124.9, 121.7, 116.1, 80.9, 58.4, 51.9, 45.4, 33.2, 33.0, 28.3, 25.1, 24.8 | null | [(153.9, None, None), (153.1, None, None), (137.8, None, None), (127.2, None, None), (126.1, None, None), (124.9, None, None), (121.7, None, None), (116.1, None, None), (80.9, None, None), (58.4, None, None), (51.9, None, None), (45.4, None, None), (33.2, None, None), (33.0, None, None), (28.3, None, None), (25.1, None... | 20 | 16 | 17 |
10.1021_acs.orglett.6b03807 | c1ccc(Cn2nnnc2C2CNCCN2)cc1 | 12 | 12 | [0.15013787 0.38496095 0.26514248 0.44453126] | [0.15064339 0.35664063 0.84825374 0.49414066] | 1H NMR | 500 MHz | CD3OD | 7.45-7.29 (m, 5H), 5.82 (q, J = 15.2 Hz, 2H), 4.45 (dd, J = 8.8, 3.6 Hz, 1H), 3.42-3.25 (m, 2H), 3.22-2.98 (m, 4H) | null | [('m', [], '5H', 7.45, 7.29), ('q', ['15.2Hz'], '2H', 5.82, 5.82), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.45, 4.45), ('m', [], '2H', 3.42, 3.25), ('m', [], '4H', 3.22, 2.98)] | 16 | 10 | 14 |
10.1021_acs.orglett.6b03807 | c1ccc(Cn2nnnc2C2CNCCN2)cc1 | 12 | 12 | [0.15013787 0.38496095 0.26514248 0.44453126] | [0.15064339 0.35664063 0.84825374 0.49414066] | 13C NMR | 126 MHz | CD3OD | 153.4, 134.1, 128.8, 128.5, 127.9, 51.0, 47.4, 46.0, 43.8, 42.1 | null | [(153.4, None, None), (134.1, None, None), (128.8, None, None), (128.5, None, None), (127.9, None, None), (51.0, None, None), (47.4, None, None), (46.0, None, None), (43.8, None, None), (42.1, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C2CNCCN2)cc1 | 12 | 12 | [0.13446692 0.54375003 0.28763787 0.60312502] | [0.14154413 0.50390629 0.84825374 0.69062505] | 1H NMR | 500 MHz | CDCl3 | 7.29-7.25 (m, 2H), 6.89-6.76 (m, 2H), 5.62 (s, 2H), 4.21 (dd, J = 9.5, 3.2 Hz, 1H), 3.74 (s, 3H), 3.37 (dd, J = 12.4, 3.3 Hz, 1H), 3.07-2.98 (m, 3H), 2.97-2.90 (m, 1H), 2.89-2.81 (m, 1H) | null | [('m', [], '2H', 7.29, 7.25), ('m', [], '2H', 6.89, 6.76), ('s', [], '2H', 5.62, 5.62), ('dd', ['9.5Hz', '3.2Hz'], '1H', 4.21, 4.21), ('s', [], '3H', 3.74, 3.74), ('dd', ['12.4Hz', '3.3Hz'], '1H', 3.37, 3.37), ('m', [], '3H', 3.07, 2.98), ('m', [], '1H', 2.97, 2.9), ('m', [], '1H', 2.89, 2.81)] | 18 | 10 | 16 |
10.1021_acs.orglett.6b03807 | COc1ccc(Cn2nnnc2C2CNCCN2)cc1 | 12 | 12 | [0.13446692 0.54375003 0.28763787 0.60312502] | [0.14154413 0.50390629 0.84825374 0.69062505] | 13C NMR | 126 MHz | CDCl3 | 165.5, 160.1, 130.0, 124.9, 114.3, 56.5, 55.2, 50.5, 48.3, 44.6, 44.1 | null | [(165.5, None, None), (160.1, None, None), (130.0, None, None), (124.9, None, None), (114.3, None, None), (56.5, None, None), (55.2, None, None), (50.5, None, None), (48.3, None, None), (44.6, None, None), (44.1, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b03807 | c1ccc(CCn2nnnc2C2CNc3ccccc3N2)cc1 | 14 | 14 | [0.16454505 0.31171878 0.31771601 0.37109379] | [0.14862133 0.25820314 0.84724267 0.44453126] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.18 (m, 3H), 7.03-6.87 (m, 3H), 6.76-6.58 (m, 3H), 4.80-4.69 (m, 1H), 4.69-4.56 (m, 1H), 3.87 (s, 2H), 3.32-3.16 (m, 2H), 2.70 (dd, J = 6.5, 3.3 Hz, 1H), 2.49-2.34 (m, 2H) | null | [('m', [], '3H', 7.34, 7.18), ('m', [], '3H', 7.03, 6.87), ('m', [], '3H', 6.76, 6.58), ('m', [], '1H', 4.8, 4.69), ('m', [], '1H', 4.69, 4.56), ('s', [], '2H', 3.87, 3.87), ('m', [], '2H', 3.32, 3.16), ('dd', ['6.5Hz', '3.3Hz'], '1H', 2.7, 2.7), ('m', [], '2H', 2.49, 2.34)] | 18 | 13 | 18 |
10.1021_acs.orglett.6b03807 | c1ccc(CCn2nnnc2C2CNc3ccccc3N2)cc1 | 14 | 14 | [0.16454505 0.31171878 0.31771601 0.37109379] | [0.14862133 0.25820314 0.84724267 0.44453126] | 13C NMR | 126 MHz | CDCl3 | 153.5, 140.7, 137.5, 136.5, 129.0, 128.8, 127.4, 124.7, 118.4, 115.4, 49.1, 36.3, 34.5, 30.6 | null | [(153.5, None, None), (140.7, None, None), (137.5, None, None), (136.5, None, None), (129.0, None, None), (128.8, None, None), (127.4, None, None), (124.7, None, None), (118.4, None, None), (115.4, None, None), (49.1, None, None), (36.3, None, None), (34.5, None, None), (30.6, None, None)] | 17 | 15 | 14 |
10.1021_acs.orglett.6b03807 | c1ccc2c(c1)NCC(c1nnnn1C1CCCCC1)N2 | 14 | 14 | [0.16454505 0.48554692 0.2810662 0.55039065] | [0.1476103 0.45546877 0.84825374 0.64140628] | 1H NMR | 500 MHz | CDCl3 | 6.95 (td, J = 7.6, 1.5 Hz, 1H), 6.83 (dd, J = 8.2, 1.5 Hz, 1H), 6.78-6.68 (m, 2H), 4.61-4.42 (m, 1H), 3.96 (s, 2H), 3.19-3.01 (m, 1H), 2.89 (s, 1H), 2.74 (d, J = 6.4 Hz, 1H), 2.14-1.92 (m, 6H), 1.83-1.69 (m, 1H), 1.49-1.26 (m, 3H) | null | [('td', ['7.6Hz', '1.5Hz'], '1H', 6.95, 6.95), ('dd', ['8.2Hz', '1.5Hz'], '1H', 6.83, 6.83), ('m', [], '2H', 6.78, 6.68), ('m', [], '1H', 4.61, 4.42), ('s', [], '2H', 3.96, 3.96), ('m', [], '1H', 3.19, 3.01), ('s', [], '1H', 2.89, 2.89), ('d', ['6.4Hz'], '1H', 2.74, 2.74), ('m', [], '6H', 2.14, 1.92), ('m', [], '1H', 1... | 20 | 12 | 20 |
10.1021_acs.orglett.6b03807 | c1ccc2c(c1)NCC(c1nnnn1C1CCCCC1)N2 | 14 | 14 | [0.16454505 0.48554692 0.2810662 0.55039065] | [0.1476103 0.45546877 0.84825374 0.64140628] | 13C NMR | 126 MHz | CDCl3 | 152.3, 140.9, 137.8, 124.7, 118.4, 118.3, 115.5, 58.2, 34.6, 33.2, 32.6, 31.0, 25.3, 25.2, 24.8 | null | [(152.3, None, None), (140.9, None, None), (137.8, None, None), (124.7, None, None), (118.4, None, None), (118.3, None, None), (115.5, None, None), (58.2, None, None), (34.6, None, None), (33.2, None, None), (32.6, None, None), (31.0, None, None), (25.3, None, None), (25.2, None, None), (24.8, None, None)] | 15 | 13 | 15 |
10.1021_acs.orglett.6b03807 | CC(C)(C)n1nnnc1C1CNc2ccccc2N1 | 14 | 14 | [0.15670957 0.68085942 0.26918661 0.74023445] | [0.14103861 0.65156255 0.84825374 0.81328128] | 1H NMR | 500 MHz | CDCl3 | 6.93 (td, J = 7.6, 1.5 Hz, 1H), 6.79 (dd, J = 7.7, 1.4 Hz, 1H), 6.75-6.64 (m, 2H), 4.29 (s, 2H), 3.06 (dd, J = 6.3, 3.5 Hz, 1H), 2.81 (dd, J = 6.3, 0.8 Hz, 1H), 2.72-2.60 (m, 1H), 1.77 (s, 9H) | null | [('td', ['7.6Hz', '1.5Hz'], '1H', 6.93, 6.93), ('dd', ['7.7Hz', '1.4Hz'], '1H', 6.79, 6.79), ('m', [], '2H', 6.75, 6.64), ('s', [], '2H', 4.29, 4.29), ('dd', ['6.3Hz', '3.5Hz'], '1H', 3.06, 3.06), ('dd', ['6.3Hz', '0.8Hz'], '1H', 2.81, 2.81), ('m', [], '1H', 2.72, 2.6), ('s', [], '9H', 1.77, 1.77)] | 18 | 9 | 18 |
10.1021_acs.orglett.6b03807 | CC(C)(C)n1nnnc1C1CNc2ccccc2N1 | 14 | 14 | [0.15670957 0.68085942 0.26918661 0.74023445] | [0.14103861 0.65156255 0.84825374 0.81328128] | 13C NMR | 126 MHz | CDCl3 | 153.1, 141.4, 137.3, 124.7, 118.1, 117.9, 115.1, 61.3, 35.3, 33.3, 29.8 | null | [(153.1, None, None), (141.4, None, None), (137.3, None, None), (124.7, None, None), (118.1, None, None), (117.9, None, None), (115.1, None, None), (61.3, None, None), (35.3, None, None), (33.3, None, None), (29.8, None, None)] | 13 | 11 | 11 |
10.1039_c2sc00923d | Cc1ccc(C(O)c2ccc(C)cc2-c2ccccn2)cc1 | 4 | 4 | [0.14967859 0.1819336 0.32200227 0.26953127] | [0.14912627 0.29179689 0.84836274 0.39921878] | 13C NMR | 100 MHz | CDCl3 | 159.8, 147.6, 141.2, 139.9, 139.5, 137.4, 137.3, 135.8, 131.4, 129.8, 129.6, 128.3, 126.3, 124.1, 122.0 | null | [(159.8, None, None), (147.6, None, None), (141.2, None, None), (139.9, None, None), (139.5, None, None), (137.4, None, None), (137.3, None, None), (135.8, None, None), (131.4, None, None), (129.8, None, None), (129.6, None, None), (128.3, None, None), (126.3, None, None), (124.1, None, None), (122.0, None, None)] | 20 | 18 | 15 |
10.1039_c2sc00923d | O(c1ccc(C(O)c2ccc(C)cc2-c2ccccn2)cc1)C | 4 | 4 | [0.15050707 0.42421876 0.35017058 0.51640628] | [0.14802163 0.53359376 0.84836274 0.63984379] | 1H NMR | 300 MHz | CDCl3 | 8.50-8.49 (m, 1H), 7.64 (td, J = 7.8, 1.8 Hz, 1H), 7.40 (d, J = 7.8 Hz, 1H), 7.22-7.06 (m, 7H), 6.72 (d, J = 8.7 Hz, 2H), 5.73 (s, 1H), 3.67 (s, 3H), 2.33 (s, 3H) | null | [('m', [], '1H', 8.5, 8.49), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.64, 7.64), ('d', ['7.8Hz'], '1H', 7.4, 7.4), ('m', [], '7H', 7.22, 7.06), ('d', ['8.7Hz'], '2H', 6.72, 6.72), ('s', [], '1H', 5.73, 5.73), ('s', [], '3H', 3.67, 3.67), ('s', [], '3H', 2.33, 2.33)] | 19 | 13 | 19 |
10.1039_c2sc00923d | O(c1ccc(C(O)c2ccc(C)cc2-c2ccccn2)cc1)C | 4 | 4 | [0.15050707 0.42421876 0.35017058 0.51640628] | [0.14802163 0.53359376 0.84836274 0.63984379] | 13C NMR | 100 MHz | CDCl3 | 159.5, 157.9, 147.3, 141.0, 139.4, 137.1, 137.0, 135.1, 131.1, 129.4, 129.3, 127.2, 123.9, 121.8, 112.9, 73.0, 54.9 | null | [(159.5, None, None), (157.9, None, None), (147.3, None, None), (141.0, None, None), (139.4, None, None), (137.1, None, None), (137.0, None, None), (135.1, None, None), (131.1, None, None), (129.4, None, None), (129.3, None, None), (127.2, None, None), (123.9, None, None), (121.8, None, None), (112.9, None, None), (73.... | 20 | 18 | 17 |
10.1039_c2sc00923d | Cc1ccc(CO)c(-c2ccccn2)c1 | 5 | 5 | [0.15078323 0.31835938 0.27560743 0.40507815] | [0.14802163 0.43906252 0.84946742 0.52890627] | 1H NMR | 400 MHz | CDCl3 | 8.62 (d, J = 3.6 Hz, 1H), 7.83 (t, J = 7.2 Hz, 1H), 7.61 (d, J = 7.6 Hz, 1H), 7.38-7.21 (m, 4H), 6.30 (br, 1H), 4.43 (s, 2H), 2.40 (s, 3H) | null | [('d', ['3.6Hz'], '1H', 8.62, 8.62), ('t', ['7.2Hz'], '1H', 7.83, 7.83), ('d', ['7.6Hz'], '1H', 7.61, 7.61), ('m', [], '4H', 7.38, 7.21), ('br', [], '1H', 6.3, 6.3), ('s', [], '2H', 4.43, 4.43), ('s', [], '3H', 2.4, 2.4)] | 13 | 10 | 13 |
10.1039_c2sc00923d | Cc1ccc(CO)c(-c2ccccn2)c1 | 5 | 5 | [0.15078323 0.31835938 0.27560743 0.40507815] | [0.14802163 0.43906252 0.84946742 0.52890627] | 13C NMR | 100 MHz | CDCl3 | 159.3, 147.9, 139.7, 137.7, 137.5, 137.4, 131.1, 130.8, 129.8, 123.7, 122.1, 64.2, 21.1 | null | [(159.3, None, None), (147.9, None, None), (139.7, None, None), (137.7, None, None), (137.5, None, None), (137.4, None, None), (131.1, None, None), (130.8, None, None), (129.8, None, None), (123.7, None, None), (122.1, None, None), (64.2, None, None), (21.1, None, None)] | 13 | 13 | 13 |
10.1039_c2sc00923d | COc1cccc(C(O)c2ccccc2)c1-c1ccccn1 | 6 | 6 | [0.15133554 0.08691407 0.33028706 0.17421876] | [0.14802163 0.19873049 0.84781045 0.30585938] | 1H NMR | 300 MHz | CDCl3 | 8.54-8.52 (m, 1H), 7.54 (td, J = 12.3, 1.8 Hz, 1H), 7.27 (t, J = 7.5 Hz, 2H), 7.19-7.07 (m, 6H), 6.88 (dd, J = 2.1, 6.3 Hz, 2H), 5.56 (s, 1H), 3.66 (s, 3H) | null | [('m', [], '1H', 8.54, 8.52), ('td', ['12.3Hz', '1.8Hz'], '1H', 7.54, 7.54), ('t', ['7.5Hz'], '2H', 7.27, 7.27), ('m', [], '6H', 7.19, 7.07), ('dd', ['2.1Hz', '6.3Hz'], '2H', 6.88, 6.88), ('s', [], '1H', 5.56, 5.56), ('s', [], '3H', 3.66, 3.66)] | 17 | 13 | 16 |
10.1039_c2sc00923d | COc1cccc(C(O)c2ccccc2)c1-c1ccccn1 | 6 | 6 | [0.15133554 0.08691407 0.33028706 0.17421876] | [0.14802163 0.19873049 0.84781045 0.30585938] | 13C NMR | 100 MHz | CDCl3 | 156.5, 155.4, 147.7, 145.0, 142.8, 135.4, 129.3, 128.3, 127.2, 126.9, 126.0, 125.8, 121.6, 121.1, 110.2, 73.1, 55.3 | null | [(156.5, None, None), (155.4, None, None), (147.7, None, None), (145.0, None, None), (142.8, None, None), (135.4, None, None), (129.3, None, None), (128.3, None, None), (127.2, None, None), (126.9, None, None), (126.0, None, None), (125.8, None, None), (121.6, None, None), (121.1, None, None), (110.2, None, None), (73.... | 19 | 17 | 17 |
10.1039_c2sc00923d | Cc1ccc(-c2ccc(C)cc2-c2ccccn2)cc1 | 9 | 9 | [0.15105939 0.1631836 0.31924067 0.25468751] | [0.14802163 0.2732422 0.84836274 0.38027345] | 1H NMR | 300 MHz | CDCl3 | 8.65(d, J = 4.2 Hz, 1H), 7.52 (s, 1H), 7.38 (td, J =7.8, 1.8 Hz, 1H), 7.33-7.25 (m, 2H), 7.11 (ddd, J =7.5, 5.1, 1.2 Hz, 1H), 7.02(s, 4H), 6.88 (d, J =7.8, 1H), 2.43 (s, 3H), 2.30 (s, 3H) | null | [('d', ['4.2Hz'], '1H', 8.65, 8.65), ('s', [], '1H', 7.52, 7.52), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.33, 7.25), ('ddd', ['7.5Hz', '5.1Hz', '1.2Hz'], '1H', 7.11, 7.11), ('s', [], '4H', 7.02, 7.02), ('d', "['7.8Hz']", '1H', 6.88, 6.88), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.3, 2.3)] | 17 | 11 | 17 |
10.1039_c2sc00923d | Cc1ccc(-c2ccc(C)cc2-c2ccccn2)cc1 | 9 | 9 | [0.15105939 0.1631836 0.31924067 0.25468751] | [0.14802163 0.2732422 0.84836274 0.38027345] | 13C NMR | 100 MHz | CDCl3 | 159.5, 149.3, 139.2, 138.3, 137.7, 137.1, 136.1, 135.0, 131.0, 130.4, 129.5, 129.2, 128.7, 125.4, 121.1, 21.0 (2C) | null | [(159.5, None, None), (149.3, None, None), (139.2, None, None), (138.3, None, None), (137.7, None, None), (137.1, None, None), (136.1, None, None), (135.0, None, None), (131.0, None, None), (130.4, None, None), (129.5, None, None), (129.2, None, None), (128.7, None, None), (125.4, None, None), (121.1, None, None), (21.... | 19 | 17 | 16 |
10.1039_c2sc00923d | O(c1cccc(-c2ccc(C)cc2-c2ccccn2)c1)C | 9 | 9 | [0.1516117 0.42265628 0.34713281 0.51484379] | [0.14802163 0.53359376 0.84836274 0.63984379] | 1H NMR | 300 MHz | CDCl3 | 8.63 (m, 1H), 7.52 (m, 1H), 7.40-7.33 (m, 2H), 7.28-7.25 (m, 1H), 7.15-7.07 (m, 2H), 6.89 (d, J = 5.1 Hz, 1H), 6.77-6.73 (m, 2H), 6.66 (m, 1H), 3.62 (s, 3H), 2.44 (s, 3H) | null | [('m', [], '1H', 8.63, 8.63), ('m', [], '1H', 7.52, 7.52), ('m', [], '2H', 7.4, 7.33), ('m', [], '1H', 7.28, 7.25), ('m', [], '2H', 7.15, 7.07), ('d', ['5.1Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 6.77, 6.73), ('m', [], '1H', 6.66, 6.66), ('s', [], '3H', 3.62, 3.62), ('s', [], '3H', 2.44, 2.44)] | 17 | 13 | 17 |
10.1039_c2sc00923d | COc1ccc(-c2ccc(C)cc2-c2ccccn2)cc1 | 9 | 9 | [0.15133554 0.68046878 0.34685664 0.77265629] | [0.14802163 0.7917969 0.84836274 0.89843757] | 1H NMR | 300 MHz | CDCl3 | 8.66 (d, J = 4.8, 1H), 7.53 (s, 1H), 7.39 (td, J = 7.8, 1.5Hz, 1H), 7.34-7.28 (m, 2H), 7.13-7.06 (m,3 H), 6.89 (d, J =7.8, 1H), 6.80-6.77 (m, 2H), 3.79 (s, 3H), 2.46 (s, 3H) | null | [('d', "['4.8Hz']", '1H', 8.66, 8.66), ('s', [], '1H', 7.53, 7.53), ('td', ['7.8Hz', '1.5Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.34, 7.28), ('m', [], '3H', 7.13, 7.06), ('d', "['7.8Hz']", '1H', 6.89, 6.89), ('m', [], '2H', 6.8, 6.77), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H', 2.46, 2.46)] | 17 | 11 | 17 |
10.1039_c2sc00923d | COc1ccc(-c2ccc(C)cc2-c2ccccn2)cc1 | 9 | 9 | [0.15133554 0.68046878 0.34685664 0.77265629] | [0.14802163 0.7917969 0.84836274 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 159.5, 158.4, 149.3, 139.1, 137.4, 136.9, 135.1, 133.7, 131.0, 130.7, 130.3, 129.2, 125.4, 121.1, 113.5, 55.1, 21.0 | null | [(159.5, None, None), (158.4, None, None), (149.3, None, None), (139.1, None, None), (137.4, None, None), (136.9, None, None), (135.1, None, None), (133.7, None, None), (131.0, None, None), (130.7, None, None), (130.3, None, None), (129.2, None, None), (125.4, None, None), (121.1, None, None), (113.5, None, None), (55.... | 19 | 17 | 17 |
10.1039_c2sc00923d | c1(-c2ccc(-c3ccc(C)cc3-c3ccccn3)cc2)ccccc1 | 10 | 10 | [0.15133554 0.38710939 0.33194403 0.47851566] | [0.14802163 0.49531254 0.84836274 0.60312502] | 1H NMR | 300 MHz | CDCl3 | 8.64 (d, J = 4.8 Hz, 1H), 7.59-7.54 (m, 3H), 7.48-7.29 (m, 8H), 7.22-7.19 (m, 2H), 7.08 (ddd, J = 7.5, 5.1, 1.2Hz, 1H), 6.93 (d, J = 7.8 Hz, 1H), 2.46 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 8.64, 8.64), ('m', [], '3H', 7.59, 7.54), ('m', [], '8H', 7.48, 7.29), ('m', [], '2H', 7.22, 7.19), ('ddd', ['7.5Hz', '5.1Hz', '1.2Hz'], '1H', 7.08, 7.08), ('d', ['7.8Hz'], '1H', 6.93, 6.93), ('s', [], '3H', 2.46, 2.46)] | 19 | 13 | 19 |
10.1039_c2sc00923d | c1(-c2ccc(-c3ccc(C)cc3-c3ccccn3)cc2)ccccc1 | 10 | 10 | [0.15133554 0.38710939 0.33194403 0.47851566] | [0.14802163 0.49531254 0.84836274 0.60312502] | 13C NMR | 100 MHz | CDCl3 | 159.4, 149.4, 140.6, 140.3, 139.3, 139.2, 137.5, 137.3, 135.2, 131.2, 130.4, 130.1, 129.3, 128.7, 127.2, 126.9, 126.7, 125.5, 121.3, 21.1 | null | [(159.4, None, None), (149.4, None, None), (140.6, None, None), (140.3, None, None), (139.3, None, None), (139.2, None, None), (137.5, None, None), (137.3, None, None), (135.2, None, None), (131.2, None, None), (130.4, None, None), (130.1, None, None), (129.3, None, None), (128.7, None, None), (127.2, None, None), (126... | 24 | 20 | 20 |
10.1039_c2sc00923d | Cc1ccc(-c2ccc3ccccc3c2)c(-c2ccccn2)c1 | 11 | 11 | [0.15105939 0.0875 0.33940034 0.17929688] | [0.14912627 0.20078125 0.84891508 0.32421875] | 1H NMR | 300 MHz | CDCl3 | 8.64 (d, J = 5.1 Hz, 1H), 7.77-7.73 (m, 3H), 7.63-7.57 (m, 2H), 7.44-7.40 (m, 3H), 7.32-7.23 (m, 2H), 7.14 (dd, J = 1.8, 8.4, 1H), 7.04 (ddd, J = 7.5, 1.8, 0.9, 1H), 6.87 (d, J = 7.8 Hz, 1H), 2.47 (s, 3H) | null | [('d', ['5.1Hz'], '1H', 8.64, 8.64), ('m', [], '3H', 7.77, 7.73), ('m', [], '2H', 7.63, 7.57), ('m', [], '3H', 7.44, 7.4), ('m', [], '2H', 7.32, 7.23), ('dd', "['1.8Hz', '8.4Hz']", '1H', 7.14, 7.14), ('ddd', "['7.5Hz', '1.8Hz', '0.9Hz']", '1H', 7.04, 7.04), ('d', ['7.8Hz'], '1H', 6.87, 6.87), ('s', [], '3H', 2.47, 2.47... | 17 | 15 | 17 |
10.1039_c2sc00923d | Cc1ccc(-c2ccc3ccccc3c2)c(-c2ccccn2)c1 | 11 | 11 | [0.15105939 0.0875 0.33940034 0.17929688] | [0.14912627 0.20078125 0.84891508 0.32421875] | 13C NMR | 100 MHz | CDCl3 | 159.2, 149.4, 139.3, 139.0, 137.6, 137.5, 135.2, 133.4, 132.0, 131.1, 130.8, 129.3, 128.3, 128.1, 127.5, 127.2, 125.9, 125.7, 125.4, 121.3, 21.1 | null | [(159.2, None, None), (149.4, None, None), (139.3, None, None), (139.0, None, None), (137.6, None, None), (137.5, None, None), (135.2, None, None), (133.4, None, None), (132.0, None, None), (131.1, None, None), (130.8, None, None), (129.3, None, None), (128.3, None, None), (128.1, None, None), (127.5, None, None), (127... | 22 | 22 | 21 |
10.1039_c2sc00923d | Cc1ccc(-c2cccc3ccccc23)c(-c2ccccn2)c1 | 11 | 11 | [0.15133554 0.35546879 0.31868836 0.44765626] | [0.14802163 0.47890626 0.85057205 0.60234378] | 1H NMR | 300 MHz | CDCl3 | 8.53 (d, J = 4.8Hz, 1H), 7.78 (d, J = 7.8Hz, 1H), 7.74 (d, J = 8.1Hz, 1H), 7.70-7.67 (m, 2H), 7.39-7.24 (m, 6H), 7.03 (td, J = 7.5, 1.8Hz, 1H), 6.87 (ddd, J = 7.5, 5.1, 1.2Hz, 1H), 6.65 (d, J = 7.8Hz, 1H), 2.51 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 8.53, 8.53), ('d', ['7.8Hz'], '1H', 7.78, 7.78), ('d', ['8.1Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.7, 7.67), ('m', [], '6H', 7.39, 7.24), ('td', ['7.5Hz', '1.8Hz'], '1H', 7.03, 7.03), ('ddd', ['7.5Hz', '5.1Hz', '1.2Hz'], '1H', 6.87, 6.87), ('d', ['7.8Hz'], '1H', 6.65, 6.65), ('s', [], '3H', ... | 17 | 15 | 17 |
10.1039_c2sc00923d | Cc1ccc(-c2cccc3ccccc23)c(-c2ccccn2)c1 | 11 | 11 | [0.15133554 0.35546879 0.31868836 0.44765626] | [0.14802163 0.47890626 0.85057205 0.60234378] | 13C NMR | 100 MHz | CDCl3 | 158.7, 149.2, 140.4, 139.3, 137.7, 135.9, 134.8, 133.5, 132.1, 131.5, 130.8, 129.0, 128.0, 127.9, 127.3, 126.2, 125.8, 125.5, 125.1, 124.2, 121.1, 21.2 | null | [(158.7, None, None), (149.2, None, None), (140.4, None, None), (139.3, None, None), (137.7, None, None), (135.9, None, None), (134.8, None, None), (133.5, None, None), (132.1, None, None), (131.5, None, None), (130.8, None, None), (129.0, None, None), (128.0, None, None), (127.9, None, None), (127.3, None, None), (126... | 22 | 22 | 22 |
10.1039_c2sc00923d | Cc1ccc(-c2cccs2)c(-c2ccccn2)c1 | 11 | 11 | [0.15105939 0.64296876 0.29300549 0.73515628] | [0.14912627 0.75507817 0.84836274 0.86093756] | 1H NMR | 300 MHz | CDCl3 | 8.65 (d, J = 4.8 Hz, 1H), 7.50-7.41 (m, 3H), 7.25-7.07 (m, 4H), 6.85 (dd, J = 3.6, 5.1 Hz, 1H), 6.65 (d, J = 2.7 Hz, 1H), 2.41 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 8.65, 8.65), ('m', [], '3H', 7.5, 7.41), ('m', [], '4H', 7.25, 7.07), ('dd', ['3.6Hz', '5.1Hz'], '1H', 6.85, 6.85), ('d', ['2.7Hz'], '1H', 6.65, 6.65), ('s', [], '3H', 2.41, 2.41)] | 13 | 11 | 13 |
10.1039_c2sc00923d | Cc1ccc(-c2cccs2)c(-c2ccccn2)c1 | 11 | 11 | [0.15105939 0.64296876 0.29300549 0.73515628] | [0.14912627 0.75507817 0.84836274 0.86093756] | 13C NMR | 100 MHz | CDCl3 | 159.3, 149.3, 142.9, 139.6, 137.9, 135.4, 131.1, 130.6, 130.2, 129.2, 127.0, 126.7, 125.3, 124.9, 121.6, 21.0 | null | [(159.3, None, None), (149.3, None, None), (142.9, None, None), (139.6, None, None), (137.9, None, None), (135.4, None, None), (131.1, None, None), (130.6, None, None), (130.2, None, None), (129.2, None, None), (127.0, None, None), (126.7, None, None), (125.3, None, None), (124.9, None, None), (121.6, None, None), (21.... | 16 | 16 | 16 |
10.1039_c2sc00923d | c1ccc(-c2ccc(-c3ccccc3)c(-c3ccccn3)c2)cc1 | 12 | 12 | [0.15133554 0.44375001 0.29438629 0.53750001] | [0.14802163 0.55156253 0.84836274 0.67656253] | 1H NMR | 300 MHz | CDCl3 | 8.66 (ddd, J = 5.1, 1.8, 1.2 Hz, 1H), 7.94 (d, J =2.1Hz, 1H), 7.72-7.69 (m, 3H), 7.52 (d, J = 7.8 Hz, 1H), 7.48-7.42 (m, 2H), 7.40-7.32 (m, 2H), 7.26-7.18 (m, 5H ), 7.12 (ddd, J = 7.5, 4.8, 1.6Hz, 1H), 6.94 (dt, J = 7.8, 0.9 Hz, 1H) | null | [('ddd', ['5.1Hz', '1.8Hz', '1.2Hz'], '1H', 8.66, 8.66), ('d', ['2.1Hz'], '1H', 7.94, 7.94), ('m', [], '3H', 7.72, 7.69), ('d', ['7.8Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.48, 7.42), ('m', [], '2H', 7.4, 7.32), ('m', [], '5H', 7.26, 7.18), ('ddd', ['7.5Hz', '4.8Hz', '1.6Hz'], '1H', 7.12, 7.12), ('dt', ['7.8Hz', '0.... | 17 | 13 | 17 |
10.1039_c2sc00923d | c1ccc(-c2ccc(-c3ccccc3)c(-c3ccccn3)c2)cc1 | 12 | 12 | [0.15133554 0.44375001 0.29438629 0.53750001] | [0.14802163 0.55156253 0.84836274 0.67656253] | 13C NMR | 100 MHz | CDCl3 | 159.2, 149.4, 141.0, 140.5, 140.4, 139.8, 139.6, 135.2, 131.0 , 129.6, 129.3 , 128.7, 128.0, 127.4, 127.1, 127.0, 126.7, 125.4, 121.4 | null | [(159.2, None, None), (149.4, None, None), (141.0, None, None), (140.5, None, None), (140.4, None, None), (139.8, None, None), (139.6, None, None), (135.2, None, None), (131.0, None, None), (129.6, None, None), (129.3, None, None), (128.7, None, None), (128.0, None, None), (127.4, None, None), (127.1, None, None), (127... | 23 | 19 | 19 |
10.1039_c2sc00923d | Fc1ccc(-c2ccccc2)c(-c2ccccn2)c1-c1ccccc1 | 13 | 13 | [0.1502309 0.10605469 0.32117378 0.19765626] | [0.14802163 0.21757814 0.84836274 0.3433594 ] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 6.4 Hz, 1H), 7.42 (dd, J = 5.2, 8.4 Hz, 1H), 7.29-7.25 (m, 2H), 7.19-7.10 (m, 8H), 7.08-7.06 (m, 2H), 6.89-6.86 (m, 1H), 6.83 (d, J = 7.6 Hz, 1H) | null | [('d', ['6.4Hz'], '1H', 8.27, 8.27), ('dd', ['5.2Hz', '8.4Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.29, 7.25), ('m', [], '8H', 7.19, 7.1), ('m', [], '2H', 7.08, 7.06), ('m', [], '1H', 6.89, 6.86), ('d', ['7.6Hz'], '1H', 6.83, 6.83)] | 16 | 12 | 16 |
10.1039_c2sc00923d | Fc1ccc(-c2ccccc2)c(-c2ccccn2)c1-c1ccccc1 | 13 | 13 | [0.1502309 0.10605469 0.32117378 0.19765626] | [0.14802163 0.21757814 0.84836274 0.3433594 ] | 13C NMR | 100 MHz | CDCl3 | 159.2 (d, J = 244.6 Hz), 157.7 (d, J = 2.6 Hz), 148.5, 140.9 (d, J = 2.7 Hz), 140.8, 137.7 (d, J = 3.6 Hz), 134.9, 134.2, 130.7, 130.5, 129.6, 129.2 (d, J = 16.1), 127.7, 127.5, 126.9, 126.5, 126.4, 121.1, 115.4 (d, J = 23.1 Hz) | null | [(159.2, 'd', 244.6), (157.7, 'd', 2.6), (148.5, None, None), (140.9, 'd', 2.7), (140.8, None, None), (137.7, 'd', 3.6), (134.9, None, None), (134.2, None, None), (130.7, None, None), (130.5, None, None), (129.6, None, None), (129.2, 'd', 16.1), (127.7, None, None), (127.5, None, None), (126.9, None, None), (126.5, Non... | 23 | 19 | 19 |
10.1039_c2sc00923d | O(c1cccc(-c2ccccc2)c1-c1ccccn1)C | 14 | 14 | [0.15133554 0.08769531 0.30902276 0.17480471] | [0.14912627 0.20078125 0.85057205 0.26914065] | 1H NMR | 300 MHz | CDCl3 | 8.57 (d, J = 4.8 Hz, 1H), 7.50-7.39 (m, 2H), 7.14-6.99 (m, 9H), 3.78 (s, 3H) | null | [('d', ['4.8Hz'], '1H', 8.57, 8.57), ('m', [], '2H', 7.5, 7.39), ('m', [], '9H', 7.14, 6.99), ('s', [], '3H', 3.78, 3.78)] | 15 | 11 | 15 |
10.1039_c2sc00923d | O(c1cccc(-c2ccccc2)c1-c1ccccn1)C | 14 | 14 | [0.15133554 0.08769531 0.30902276 0.17480471] | [0.14912627 0.20078125 0.85057205 0.26914065] | 13C NMR | 100 MHz | CDCl3 | 157.2, 156.8, 148.7, 142.7, 141.0, 135.3, 129.5, 129.1, 127.5, 126.3, 126.2, 122.4, 121.2, 110.0, 55.9 | null | [(157.2, None, None), (156.8, None, None), (148.7, None, None), (142.7, None, None), (141.0, None, None), (135.3, None, None), (129.5, None, None), (129.1, None, None), (127.5, None, None), (126.3, None, None), (126.2, None, None), (122.4, None, None), (121.2, None, None), (110.0, None, None), (55.9, None, None)] | 18 | 16 | 15 |
10.1002_anie.201207304 | OC(CF)(CF)c1ccccc1 | 1 | 1 | [0.45179734 0.19091799 0.54458703 0.21992188] | [0.14360308 0.25898438 0.85278131 0.37070315] | 1H NMR | 300 MHz | CDCl3 | 2.70 (brs, 1H), 4.64 (ddd, J = 48.9, 20.6, 9.3 Hz, 4H), 7.36-7.44 (m, 3H), 7.53 (d, J = 6.9 Hz, 2H) | null | [('brs', [], '1H', 2.7, 2.7), ('ddd', ['48.9Hz', '20.6Hz', '9.3Hz'], '4H', 4.64, 4.64), ('m', [], '3H', 7.44, 7.36), ('d', ['6.9Hz'], '2H', 7.53, 7.53)] | 10 | 5 | 10 |
10.1002_anie.201207304 | Cc1cccc(C(O)(CF)CF)c1 | 1 | 1 | [0.43136153 0.41953127 0.56391821 0.49296878] | [0.14249844 0.51171879 0.85278131 0.62421879] | 1H NMR | 300 MHz | CDCl3 | 2.38 (s, 3H), 2.67 (brs, 1H), 4.63 (ddd, J = 47.7, 20.7, 9.9, 4H), 7.15-7.18 (m, 1H), 7.29-7.34 (m, 3H) | null | [('s', [], '3H', 2.38, 2.38), ('brs', [], '1H', 2.67, 2.67), ('ddd', "['47.7Hz', '20.7Hz', '9.9Hz']", '4H', 4.63, 4.63), ('m', [], '1H', 7.18, 7.15), ('m', [], '3H', 7.34, 7.29)] | 12 | 7 | 12 |
10.1002_anie.201207304 | Cc1ccc(C(O)(CF)CF)cc1 | 1 | 1 | [0.44240792 0.6738282 0.55287182 0.74570318] | [0.14360308 0.78554689 0.85388599 0.86406253] | 1H NMR | 300 MHz | CDCl3 | 2.36 (s, 3H), 2.68 (brs, 1H), 4.62 (ddd, J = 48.9, 18.6, 9.6 Hz, 4H), 7.21 (d, J = 8.1 Hz, 2H), 7.40 (d, J = 7.8 Hz, 2H) | null | [('s', [], '3H', 2.36, 2.36), ('brs', [], '1H', 2.68, 2.68), ('ddd', ['48.9Hz', '18.6Hz', '9.6Hz'], '4H', 4.62, 4.62), ('d', ['8.1Hz'], '2H', 7.21, 7.21), ('d', ['7.8Hz'], '2H', 7.4, 7.4)] | 12 | 5 | 12 |
10.1002_anie.201207304 | OC(CF)(CF)c1ccc(F)cc1 | 2 | 2 | [0.44848346 0.47578129 0.54679634 0.54765628] | [0.14249844 0.58750002 0.85278131 0.71484382] | 1H NMR | 300 MHz | CDCl3 | 2.74 (brs, 1H), 4.60 (ddd, J = 48.6, 19.7, 9.9 Hz, 4H), 7.07 (d, J = 8.4 Hz, 1H), 7.10 (d, J = 8.4 Hz, 1H), 7.50 (d, J = 8.4 Hz, 1H), 7.52 (d, J = 8.4 Hz, 1H) | null | [('brs', [], '1H', 2.74, 2.74), ('ddd', ['48.6Hz', '19.7Hz', '9.9Hz'], '4H', 4.6, 4.6), ('d', ['8.4Hz'], '1H', 7.07, 7.07), ('d', ['8.4Hz'], '1H', 7.1, 7.1), ('d', ['8.4Hz'], '1H', 7.5, 7.5), ('d', ['8.4Hz'], '1H', 7.52, 7.52)] | 9 | 4 | 9 |
10.1002_anie.201207304 | OC(CF)(CF)c1cccc(Cl)c1 | 2 | 2 | [0.43412313 0.76328131 0.56115661 0.83828126] | [0.14305075 0.84296879 0.27063657 0.85703131] | 1H NMR | 300 MHz | CDCl3 | 2.81 (brs, 1H), 4.60 (ddd, J = 48.9, 20.1, 9.6 Hz, 4H), 7.33-7.41 (m, 3H), 7.56 (s, 1H) | null | [('brs', [], '1H', 2.81, 2.81), ('ddd', ['48.9Hz', '20.1Hz', '9.6Hz'], '4H', 4.6, 4.6), ('m', [], '3H', 7.41, 7.33), ('s', [], '1H', 7.56, 7.56)] | 9 | 6 | 9 |
10.1002_anie.201207304 | OC(CF)(CF)c1ccc(Cl)cc1 | 3 | 3 | [0.44737878 0.28671877 0.54955793 0.35859376] | [0.14194611 0.39921878 0.85222902 0.51015626] | 1H NMR | 300 MHz | CDCl3 | 2.78 (brs, 1H), 4.59 (ddd, J = 49.2, 19.5, 9.3 Hz, 4H), 7.34-7.38 (m, 2H), 7.45 (d, J = 9.0 Hz, 1H), 7.46 (d, J = 9.0Hz, 1H) | null | [('brs', [], '1H', 2.78, 2.78), ('ddd', ['49.2Hz', '19.5Hz', '9.3Hz'], '4H', 4.59, 4.59), ('m', [], '2H', 7.38, 7.34), ('d', ['9.0Hz'], '1H', 7.45, 7.45), ('d', ['9.0Hz'], '1H', 7.46, 7.46)] | 9 | 4 | 9 |
10.1002_anie.201207304 | OC(CF)(CF)c1cc(Cl)cc(Cl)c1 | 3 | 3 | [0.43357079 0.55976567 0.56170895 0.64414068] | [0.14360308 0.67070315 0.85333365 0.78164064] | 1H NMR | 300 MHz | CDCl3 | 2.76 (brs, 1H), 4.58 (ddd, J = 48.9, 20.4, 9.6 Hz, 4H), 7.36 (t, J = 1.8 Hz, 1H), 7.43 (s, 1H), 7.44 (s, 1H) | null | [('brs', [], '1H', 2.76, 2.76), ('ddd', ['48.9Hz', '20.4Hz', '9.6Hz'], '4H', 4.58, 4.58), ('t', ['1.8Hz'], '1H', 7.36, 7.36), ('s', [], '1H', 7.43, 7.43), ('s', [], '1H', 7.44, 7.44)] | 8 | 4 | 8 |
10.1002_anie.201207304 | OC(CF)(CF)c1ccc2ccccc2c1 | 4 | 4 | [0.43357079 0.12734376 0.56170895 0.19453126] | [0.14415539 0.23554688 0.85388599 0.36250001] | 1H NMR | 300 MHz | CDCl3 | 2.81 (brs, 1H), 4.73 (ddd, J = 47.9, 21.9, 9.6 Hz, 4H), 7.51 (d, J = 6.6 Hz, 1H), 7.52 (d, J = 6.0 Hz, 1H), 7.60-7.63 (m, 1H), 7.84-7.87 (m, 3H), 8.02 | null | [('brs', [], '1H', 2.81, 2.81), ('ddd', ['47.9Hz', '21.9Hz', '9.6Hz'], '4H', 4.73, 4.73), ('d', ['6.6Hz'], '1H', 7.51, 7.51), ('d', ['6.0Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.63, 7.6), ('m', [], '3H', 7.87, 7.84)] | 12 | 9 | 11 |
10.1002_anie.201207304 | OC(CF)(CF)c1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.43357079 0.41015629 0.56170895 0.51796876] | [0.14305075 0.54765628 0.85388599 0.66015625] | 1H NMR | 300 MHz | CDCl3 | 2.74 (brs, 1H), 4.67 (ddd, J = 48.0, 19.5, 9.6 Hz, 4H), 7.34-7.47(m, 3H), 7.57-7.65(m, 6H) | null | [('brs', [], '1H', 2.74, 2.74), ('ddd', ['48.0Hz', '19.5Hz', '9.6Hz'], '4H', 4.67, 4.67), ('m', [], '3H', 7.47, 7.34), ('m', [], '6H', 7.65, 7.57)] | 14 | 7 | 14 |
10.1002_anie.201207304 | c1(CCC(O)(CF)CF)ccccc1 | 4 | 4 | [0.44516952 0.70859381 0.55121485 0.75156256] | [0.14249844 0.79062506 0.85278131 0.87031254] | 1H NMR | 300 MHz | CDCl3 | 1.85 (d, J = 8.4 Hz, 1H), 1.88 (d, J = 8.7 Hz, 1H), 2.20 (brs, 1H), 2.76 (t, J = 8.4 Hz, 1H), 2.76 (dd, J = 12.0, 5.1 Hz, 1H), 4.40 (dddd, J = 47.1, 16.2, 9.3, 1.8 Hz, 4H), 7.18-7.22 (m, 3H), 7.26-7.32 (m, 2H) | null | [('d', ['8.4Hz'], '1H', 1.85, 1.85), ('d', ['8.7Hz'], '1H', 1.88, 1.88), ('brs', [], '1H', 2.2, 2.2), ('t', ['8.4Hz'], '1H', 2.76, 2.76), ('dd', ['12.0Hz', '5.1Hz'], '1H', 2.76, 2.76), ('dddd', ['47.1Hz', '16.2Hz', '9.3Hz', '1.8Hz'], '4H', 4.4, 4.4), ('m', [], '3H', 7.22, 7.18), ('m', [], '2H', 7.32, 7.26)] | 14 | 7 | 14 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(c2ccccc2)(CF)CF)cc1 | 5 | 5 | [0.45124506 0.22324219 0.56391821 0.30214845] | [0.14360308 0.32265626 0.85609524 0.44921879] | 1H NMR | 300 MHz | CDCl3 | 5.00 (ddd, J = 61.5, 49.2, 9.3 Hz, 4H), 6.86 (brs, 1H), 7.06 (dd, J = 6.9, 6.9 Hz, 1H), 7.25-7.46 (m, 9H) | null | [('ddd', ['61.5Hz', '49.2Hz', '9.3Hz'], '4H', 5.0, 5.0), ('brs', [], '1H', 6.86, 6.86), ('dd', ['6.9Hz', '6.9Hz'], '1H', 7.06, 7.06), ('m', [], '9H', 7.46, 7.25)] | 15 | 8 | 15 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(c2ccccc2)(CF)CF)cc1 | 5 | 5 | [0.45124506 0.22324219 0.56391821 0.30214845] | [0.14360308 0.32265626 0.85609524 0.44921879] | 19F NMR | 282 MHz | CDCl3 | -225.1 (t, J = 48.8 Hz, 2F) | null | [(-225.1, 't', 48.8)] | 2 | 1 | 1 |
10.1002_anie.201207304 | Cc1cccc(C(CF)(CF)OC(=O)Nc2ccccc2)c1 | 5 | 5 | [0.42970459 0.49882815 0.58435402 0.56054691] | [0.14360308 0.59765629 0.85278131 0.72578129] | 1H NMR | 300 MHz | CDCl3 | 2.37 (s, 3H), 5.00 (ddd, J = 60.0, 47.1, 9.9 Hz, 4H), 6.84 (brs, 1H), 7.06 (t, J = 6.6 Hz, 1H), 7.16-7.34 (m, 8H) | null | [('s', [], '3H', 2.37, 2.37), ('ddd', ['60.0Hz', '47.1Hz', '9.9Hz'], '4H', 5.0, 5.0), ('brs', [], '1H', 6.84, 6.84), ('t', ['6.6Hz'], '1H', 7.06, 7.06), ('m', [], '8H', 7.34, 7.16)] | 17 | 10 | 17 |
10.1002_anie.201207304 | Cc1cccc(C(CF)(CF)OC(=O)Nc2ccccc2)c1 | 5 | 5 | [0.42970459 0.49882815 0.58435402 0.56054691] | [0.14360308 0.59765629 0.85278131 0.72578129] | 13C NMR | 75.5 MHz | not_known | 81.6 (t, J = 17.7 Hz), 83.3 (dd, J = 180.4, 5.0 Hz), 118.6, 122.1, 123.8, 125.6, 128.7, 129.0, 129.6, 136.5, 137.3, 138.5, 151.0 | null | [(81.6, 't', 17.7), (83.3, 'dd', [180.4, 5.0]), (118.6, None, None), (122.1, None, None), (123.8, None, None), (125.6, None, None), (128.7, None, None), (129.0, None, None), (129.6, None, None), (136.5, None, None), (137.3, None, None), (138.5, None, None), (151.0, None, None)] | 17 | 14 | 13 |
10.1002_anie.201207304 | Cc1cccc(C(CF)(CF)OC(=O)Nc2ccccc2)c1 | 5 | 5 | [0.42970459 0.49882815 0.58435402 0.56054691] | [0.14360308 0.59765629 0.85278131 0.72578129] | 19F NMR | 282 MHz | CDCl3 | -224.9 (t, J = 48.5 Hz, 2F) | null | [(-224.9, 't', 48.5)] | 2 | 1 | 1 |
10.1002_anie.201207304 | COc1cccc(C(CF)(CF)OC(=O)Nc2ccccc2)c1 | 6 | 6 | [0.42362906 0.31914065 0.59263881 0.39765626] | [0.14249844 0.41796879 0.85278131 0.54531251] | 1H NMR | 300 MHz | CDCl3 | 3.79 (s, 3H), 4.78-5.19 (m, 4H), 6.84 (brs, 1H), 6.88 (dd, J = 8.1, 2.1 Hz, 1H), 6.99-7.08 (m, 3H), 7.24-7.34 (m, 5H) | null | [('s', [], '3H', 3.79, 3.79), ('m', [], '4H', 5.19, 4.78), ('brs', [], '1H', 6.84, 6.84), ('dd', ['8.1Hz', '2.1Hz'], '1H', 6.88, 6.88), ('m', [], '3H', 7.08, 6.99), ('m', [], '5H', 7.34, 7.24)] | 17 | 10 | 17 |
10.1002_anie.201207304 | COc1cccc(C(CF)(CF)OC(=O)Nc2ccccc2)c1 | 6 | 6 | [0.42362906 0.31914065 0.59263881 0.39765626] | [0.14249844 0.41796879 0.85278131 0.54531251] | 13C NMR | 75.5 MHz | not_known | 81.6 (t, J = 19.1 Hz), 83.3 (dd, J = 180.3, 5.0 Hz), 111.6, 113.5, 117.3, 118.7, 123.9, 129.0, 129.9, 137.2, 138.2, 150.9, 159.8 | null | [(81.6, 't', 19.1), (83.3, 'dd', [180.3, 5.0]), (111.6, None, None), (113.5, None, None), (117.3, None, None), (118.7, None, None), (123.9, None, None), (129.0, None, None), (129.9, None, None), (137.2, None, None), (138.2, None, None), (150.9, None, None), (159.8, None, None)] | 17 | 14 | 13 |
10.1002_anie.201207304 | COc1cccc(C(CF)(CF)OC(=O)Nc2ccccc2)c1 | 6 | 6 | [0.42362906 0.31914065 0.59263881 0.39765626] | [0.14249844 0.41796879 0.85278131 0.54531251] | 19F NMR | 282 MHz | CDCl3 | -224.8 (t, J = 48.8 Hz, 2F) | null | [(-224.8, 't', 48.8)] | 2 | 1 | 1 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2ccc(F)cc2)cc1 | 6 | 6 | [0.44737878 0.59453128 0.5694414 0.66953131] | [0.14249844 0.70312507 0.85388599 0.84687504] | 1H NMR | 300 MHz | CDCl3 | 4.97 (ddd, J = 61.8, 49.2, 9.6 Hz, 4H), 6.96 (brs, 1H), 7.05-7.11 (m, 3H), 7.25-7.31 (m, 4H), 7.40-7.45 (m, 2H) | null | [('ddd', ['61.8Hz', '49.2Hz', '9.6Hz'], '4H', 4.97, 4.97), ('brs', [], '1H', 6.96, 6.96), ('m', [], '3H', 7.11, 7.05), ('m', [], '4H', 7.31, 7.25), ('m', [], '2H', 7.45, 7.4)] | 14 | 7 | 14 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2ccc(F)cc2)cc1 | 6 | 6 | [0.44737878 0.59453128 0.5694414 0.66953131] | [0.14249844 0.70312507 0.85388599 0.84687504] | 13C NMR | 75.5 MHz | not_known | 81.2 (t, J = 16.5 Hz), 83.1 (dd, J = 180.4, 5.0 Hz), 115.9 (d, J = 21.5 Hz), 118.7, 124.0, 127.0 (d, J = 8.3 Hz), 129.1, 132.4, 137.1, 150.9, 162.7 (d, J = 248.4 Hz) | null | [(81.2, 't', 16.5), (83.1, 'dd', [180.4, 5.0]), (115.9, 'd', 21.5), (118.7, None, None), (124.0, None, None), (127.0, 'd', 8.3), (129.1, None, None), (132.4, None, None), (137.1, None, None), (150.9, None, None), (162.7, 'd', 248.4)] | 16 | 11 | 11 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2ccc(F)cc2)cc1 | 6 | 6 | [0.44737878 0.59453128 0.5694414 0.66953131] | [0.14249844 0.70312507 0.85388599 0.84687504] | 19F NMR | 282 MHz | CDCl3 | -113.3 (s, 1F),-225.0 (t, J = 48.5 Hz, 2F) | null | [(-113.3, 's', None), (-225.0, 't', 48.5)] | 3 | 2 | 2 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2cccc(Cl)c2)cc1 | 7 | 7 | [0.43357079 0.15937501 0.58048779 0.22109376] | [0.14360308 0.25898438 0.85388599 0.3855469 ] | 1H NMR | 300 MHz | CDCl3 | 4.98 (ddd, J = 60.9, 48.0, 9.6 Hz, 4H), 6.87 (brs, 1H), 7.07-7.10 (m, 1H), 7.26-7.34 (m, 7H), 7.44 (s, 1H) | null | [('ddd', ['60.9Hz', '48.0Hz', '9.6Hz'], '4H', 4.98, 4.98), ('brs', [], '1H', 6.87, 6.87), ('m', [], '1H', 7.1, 7.07), ('m', [], '7H', 7.34, 7.26), ('s', [], '1H', 7.44, 7.44)] | 14 | 9 | 14 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2cccc(Cl)c2)cc1 | 7 | 7 | [0.43357079 0.15937501 0.58048779 0.22109376] | [0.14360308 0.25898438 0.85388599 0.3855469 ] | 13C NMR | 75.5 MHz | not_known | 81.0 (t, J = 18.8 Hz), 83.0 (dd, J = 180.9, 5.0 Hz), 118.7, 123.3, 124.0, 125.4, 128.6, 129.0, 129.1, 129.8, 130.1, 134.9, 137.0, 138.0, 150.8 | null | [(81.0, 't', 18.8), (83.0, 'dd', [180.9, 5.0]), (118.7, None, None), (123.3, None, None), (124.0, None, None), (125.4, None, None), (128.6, None, None), (129.0, None, None), (129.1, None, None), (129.8, None, None), (130.1, None, None), (134.9, None, None), (137.0, None, None), (138.0, None, None), (150.8, None, None)] | 16 | 13 | 15 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2cccc(Cl)c2)cc1 | 7 | 7 | [0.43357079 0.15937501 0.58048779 0.22109376] | [0.14360308 0.25898438 0.85388599 0.3855469 ] | 19F NMR | 282 MHz | CDCl3 | -225.6 (t, J = 49.9 Hz, 2F) | null | [(-225.6, 't', 49.9)] | 2 | 1 | 1 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2ccc(Cl)cc2)cc1 | 7 | 7 | [0.44516952 0.43476563 0.5694414 0.50585941] | [0.14305075 0.52968751 0.23694506 0.54296879] | 1H NMR | 300 MHz | CDCl3 | 4.97 (ddd, J = 59.1, 49.4, 9.6 Hz, 4H), 6.89 (brs, 1H), 7.06-7.10 (m, 1H), 7.25-7.42 (m, 8H) | null | [('ddd', ['59.1Hz', '49.4Hz', '9.6Hz'], '4H', 4.97, 4.97), ('brs', [], '1H', 6.89, 6.89), ('m', [], '1H', 7.1, 7.06), ('m', [], '8H', 7.42, 7.25)] | 14 | 7 | 14 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2ccc(Cl)cc2)cc1 | 7 | 7 | [0.44516952 0.43476563 0.5694414 0.50585941] | [0.14305075 0.52968751 0.23694506 0.54296879] | 13C NMR | 75.5 MHz | not_known | 81.1 (t, J = 18.3 Hz), 83.0 (d, J = 180.9 Hz), 118.7, 124.0, 126.6, 129.1, 134.8, 135.2, 137.1, 151.0 | null | [(81.1, 't', 18.3), (83.0, 'd', 180.9), (118.7, None, None), (124.0, None, None), (126.6, None, None), (129.1, None, None), (134.8, None, None), (135.2, None, None), (137.1, None, None), (151.0, None, None)] | 16 | 11 | 10 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2ccc(Cl)cc2)cc1 | 7 | 7 | [0.44516952 0.43476563 0.5694414 0.50585941] | [0.14305075 0.52968751 0.23694506 0.54296879] | 19F NMR | 282 MHz | CDCl3 | -225.4 (t, J = 48.2 Hz, 2F) | null | [(-225.4, 't', 48.2)] | 2 | 1 | 1 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2cc(Cl)cc(Cl)c2)cc1 | 7 | 7 | [0.4357801 0.72109376 0.58435402 0.79296882] | [0.14387923 0.81562504 0.23666892 0.82812507] | 1H NMR | 300 MHz | CDCl3 | 4.95 (ddd, J = 61.2, 48.9, 9.6 Hz, 4H), 6.88 (brs, 1H), 7.10 (t, J = 4.8 Hz, 1H), 7.26-7.37 (m, 7H) | null | [('ddd', ['61.2Hz', '48.9Hz', '9.6Hz'], '4H', 4.95, 4.95), ('brs', [], '1H', 6.88, 6.88), ('t', ['4.8Hz'], '1H', 7.1, 7.1), ('m', [], '7H', 7.37, 7.26)] | 13 | 7 | 13 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2cc(Cl)cc(Cl)c2)cc1 | 7 | 7 | [0.4357801 0.72109376 0.58435402 0.79296882] | [0.14387923 0.81562504 0.23666892 0.82812507] | 13C NMR | 75.5 MHz | not_known | 80.6 (t, J = 19.4 Hz), 82.7 (dd, J = 181.5, 5.2 Hz), 118.8, 123.9, 124.3, 129.1, 129.2, 135.7, 136.8, 140.2, 150.6 | null | [(80.6, 't', 19.4), (82.7, 'dd', [181.5, 5.2]), (118.8, None, None), (123.9, None, None), (124.3, None, None), (129.1, None, None), (129.2, None, None), (135.7, None, None), (136.8, None, None), (140.2, None, None), (150.6, None, None)] | 16 | 11 | 11 |
10.1002_anie.201207304 | c1ccc(NC(=O)OC(CF)(CF)c2cc(Cl)cc(Cl)c2)cc1 | 7 | 7 | [0.4357801 0.72109376 0.58435402 0.79296882] | [0.14387923 0.81562504 0.23666892 0.82812507] | 19F NMR | 282 MHz | CDCl3 | -226.0 (t, J = 50.1 Hz, 2F) | null | [(-226.0, 't', 50.1)] | 2 | 1 | 1 |
10.1002_anie.201207304 | c1ccc(CCC(CF)(CF)OC(=O)Nc2ccccc2)cc1 | 8 | 8 | [0.44516952 0.28652345 0.57441231 0.34863285] | [0.14194611 0.38652347 0.85222902 0.49765627] | 1H NMR | 300 MHz | CDCl3 | 2.30 (dd, J = 9.3, 8.6 Hz, 2H), 2.76 (dd, J = 11.7, 6.3 Hz, 2H), 4.77 (ddd, J = 54.0, 47.1, 9.6 Hz, 4H), 6.58 (brs, 1H), 7.07-7.12 (m, 1H), 7.19-7.34 (m, 9H) | null | [('dd', ['9.3Hz', '8.6Hz'], '2H', 2.3, 2.3), ('dd', ['11.7Hz', '6.3Hz'], '2H', 2.76, 2.76), ('ddd', ['54.0Hz', '47.1Hz', '9.6Hz'], '4H', 4.77, 4.77), ('brs', [], '1H', 6.58, 6.58), ('m', [], '1H', 7.12, 7.07), ('m', [], '9H', 7.34, 7.19)] | 19 | 10 | 19 |
10.1002_anie.201207304 | c1ccc(CCC(CF)(CF)OC(=O)Nc2ccccc2)cc1 | 8 | 8 | [0.44516952 0.28652345 0.57441231 0.34863285] | [0.14194611 0.38652347 0.85222902 0.49765627] | 13C NMR | 75.5 MHz | not_known | 28.9, 31.7, 81.4 (dd, J = 175.7, 4.5 Hz), 81.7 (t, J = 18.3 Hz), 118.9, 123.9, 126.2, 128.3, 128.5, 129.1, 137.3, 140.9, 151.4 | null | [(28.9, None, None), (31.7, None, None), (81.4, 'dd', [175.7, 4.5]), (81.7, 't', 18.3), (118.9, None, None), (123.9, None, None), (126.2, None, None), (128.3, None, None), (128.5, None, None), (129.1, None, None), (137.3, None, None), (140.9, None, None), (151.4, None, None)] | 18 | 13 | 13 |
10.1002_anie.201207304 | c1ccc(CCC(CF)(CF)OC(=O)Nc2ccccc2)cc1 | 8 | 8 | [0.44516952 0.28652345 0.57441231 0.34863285] | [0.14194611 0.38652347 0.85222902 0.49765627] | 19F NMR | 282 MHz | CDCl3 | -233.0 (t, J = 47.1 Hz, 2F) | null | [(-233.0, 't', 47.1)] | 2 | 1 | 1 |
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