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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_anie.202414612 | CC(C)[Si](C(C)C)(C(C)C)C[C@@]1(C(C)=C)N=C(c2ccccc2)C=C1C | 53 | 53 | [0.45217701 0.18476563 0.54946694 0.23710939] | [0.08899817 0.25078126 0.90822354 0.28515627] | 13C NMR | 101 MHz | CDCl3 | 172.6, 170.9, 145.9, 134.6, 130.1, 128.6, 127.7, 121.0, 112.0, 87.3, 19.3, 19.3, 18.1, 14.1, 13.4, 11.9 | null | [(172.6, None, None), (170.9, None, None), (145.9, None, None), (134.6, None, None), (130.1, None, None), (128.6, None, None), (127.7, None, None), (121.0, None, None), (112.0, None, None), (87.3, None, None), (19.3, None, None), (19.3, None, None), (18.1, None, None), (14.1, None, None), (13.4, None, None), (11.9, Non... | 24 | 15 | 16 |
10.1002_anie.202414612 | c1(C[C@@]2(C(CC)=C)N=C(c3ccccc3)C=C2C)ccccc1 | 53 | 53 | [0.45272981 0.53125004 0.54449191 0.58281253] | [0.08844538 0.59726565 0.90767073 0.63007817] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.75 (m, 2H), 7.42-7.35 (m, 3H), 7.07-7.00 (m, 5H), 6.32 (q, J = 1.5 Hz, 1H), 5.44 (brs, 1H), 5.23 (t, J = 1.6 Hz, 1H), 3.69 (d, J = 12.8 Hz, 1H), 3.23 (d, J = 12.8 Hz, 1H), 2.04 (d, J = 1.5 Hz, 3H), 1.72 (dqt, J = 16.1, 7.4, 1.4 Hz, 1H), 1.51 (dqt, J = 16.0, 7.3, 1.4 Hz, 1H), 0.96 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.81, 7.75), ('m', [], '3H', 7.42, 7.35), ('m', [], '5H', 7.07, 7.0), ('q', ['1.5Hz'], '1H', 6.32, 6.32), ('brs', [], '1H', 5.44, 5.44), ('t', ['1.6Hz'], '1H', 5.23, 5.23), ('d', ['12.8Hz'], '1H', 3.69, 3.69), ('d', ['12.8Hz'], '1H', 3.23, 3.23), ('d', ['1.5Hz'], '3H', 2.04, 2.04), ('dqt', ['16.1Hz', '... | 23 | 12 | 23 |
10.1002_anie.202414612 | c1(C[C@@]2(C(CC)=C)N=C(c3ccccc3)C=C2C)ccccc1 | 53 | 53 | [0.45272981 0.53125004 0.54449191 0.58281253] | [0.08844538 0.59726565 0.90767073 0.63007817] | 13C NMR | 101 MHz | CDCl3 | 172.9, 168.6, 149.6, 136.3, 134.1, 130.2, 128.5, 127.6, 127.1, 126.2, 124.9, 110.2, 88.6, 39.7, 23.1, 13.9, 12.7 | null | [(172.9, None, None), (168.6, None, None), (149.6, None, None), (136.3, None, None), (134.1, None, None), (130.2, None, None), (128.5, None, None), (127.6, None, None), (127.1, None, None), (126.2, None, None), (124.9, None, None), (110.2, None, None), (88.6, None, None), (39.7, None, None), (23.1, None, None), (13.9, ... | 22 | 18 | 17 |
10.1002_anie.202414612 | COCOC(C)(C)CC1SCCCS1 | 54 | 54 | [0.45272981 0.41015629 0.54670302 0.47578129] | [0.08899817 0.48828129 0.39966256 0.50312504] | 1H NMR | 400 MHz | CDCl3 | 4.72 (s, 2H), 4.20 (t, J = 5.6 Hz, 1H), 3.38 (s, 3H), 2.94 (ddd, J = 14.6, 12.1, 2.5 Hz, 2H), 2.78 (ddd, J = 14.4, 4.4, 2.9 Hz, 2H), 2.08 (dtt, J = 14.3, 4.8, 2.6 Hz, 1H), 1.88 (d, J = 5.6 Hz, 2H), 1.87-1.77 (m, 1H), 1.31 (s, 6H) | null | [('s', [], '2H', 4.72, 4.72), ('t', ['5.6Hz'], '1H', 4.2, 4.2), ('s', [], '3H', 3.38, 3.38), ('ddd', ['14.6Hz', '12.1Hz', '2.5Hz'], '2H', 2.94, 2.94), ('ddd', ['14.4Hz', '4.4Hz', '2.9Hz'], '2H', 2.78, 2.78), ('dtt', ['14.3Hz', '4.8Hz', '2.6Hz'], '1H', 2.08, 2.08), ('d', ['5.6Hz'], '2H', 1.88, 1.88), ('m', [], '1H', 1.8... | 20 | 7 | 20 |
10.1002_anie.202414612 | COCOC(C)(C)CC1SCCCS1 | 54 | 54 | [0.45272981 0.41015629 0.54670302 0.47578129] | [0.08899817 0.48828129 0.39966256 0.50312504] | 13C NMR | 101 MHz | CDCl3 | 91.3, 75.9, 55.4, 47.8, 42.5, 31.3, 27.0, 25.5 | null | [(91.3, None, None), (75.9, None, None), (55.4, None, None), (47.8, None, None), (42.5, None, None), (31.3, None, None), (27.0, None, None), (25.5, None, None)] | 10 | 8 | 8 |
10.1002_anie.202414612 | COCOC(C)(C)CC(CC(=C(C)[Si](C)(C)C)C)=O | 55 | 55 | [0.42453783 0.71484382 0.57600057 0.75703129] | [0.08927456 0.77070317 0.42591981 0.78476568] | 1H NMR | 400 MHz | CDCl3 | 4.72 (s, 2H), 3.35 (s, 3H), 3.34 (brs, 2H), 2.63 (s, 2H), 1.71 (d, J = 1.0 Hz, 3H), 1.68 (d, J = 1.1 Hz, 3H), 1.35 (s, 6H), 0.11 (s, 9H) | null | [('s', [], '2H', 4.72, 4.72), ('s', [], '3H', 3.35, 3.35), ('brs', [], '2H', 3.34, 3.34), ('s', [], '2H', 2.63, 2.63), ('d', ['1.0Hz'], '3H', 1.71, 1.71), ('d', ['1.1Hz'], '3H', 1.68, 1.68), ('s', [], '6H', 1.35, 1.35), ('s', [], '9H', 0.11, 0.11)] | 30 | 8 | 30 |
10.1002_anie.202414612 | COCOC(C)(C)CC(CC(=C(C)[Si](C)(C)C)C)=O | 55 | 55 | [0.42453783 0.71484382 0.57600057 0.75703129] | [0.08927456 0.77070317 0.42591981 0.78476568] | 13C NMR | 101 MHz | CDCl3 | 207.7, 139.2, 133.1, 91.2, 75.8, 55.4, 55.0, 53.5, 26.4, 20.1, 18.3, 0.6 | null | [(207.7, None, None), (139.2, None, None), (133.1, None, None), (91.2, None, None), (75.8, None, None), (55.4, None, None), (55.0, None, None), (53.5, None, None), (26.4, None, None), (20.1, None, None), (18.3, None, None), (0.6, None, None)] | 15 | 12 | 12 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)C)=O | 6 | 6 | [0.18033232 0.74218757 0.27615977 0.78281256] | [0.14912627 0.80937503 0.84725811 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 9.32 (s, 1H), 5.80 (t, J = 1.2 Hz, 1H), 5.45 (dt, J = 1.6, 1.2 Hz, 1H), 1.95 (t, J = 1.2 Hz, 3H), 1.30 (s, 9H) | null | [('s', [], '1H', 9.32, 9.32), ('t', ['1.2Hz'], '1H', 5.8, 5.8), ('dt', ['1.6Hz', '1.2Hz'], '1H', 5.45, 5.45), ('t', ['1.2Hz'], '3H', 1.95, 1.95), ('s', [], '9H', 1.3, 1.3)] | 15 | 4 | 15 |
10.1002_anie.201906589 | CCC(=C)C(NOC(=O)C(C)(C)C)=O | 7 | 7 | [0.18226544 0.13251954 0.28444456 0.18349611] | [0.14802163 0.19794923 0.84836274 0.30664062] | 1H NMR | 400 MHz | CDCl3 | 9.01 (s, 1H), 5.76 (s, 1H), 5.43 (t, J = 1.6 Hz, 1H), 2.41-2.31 (m, 2H), 1.33 (s, 9H), 1.10 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 9.01, 9.01), ('s', [], '1H', 5.76, 5.76), ('t', ['1.6Hz'], '1H', 5.43, 5.43), ('m', [], '2H', 2.41, 2.31), ('s', [], '9H', 1.33, 1.33), ('t', ['7.2Hz'], '3H', 1.1, 1.1)] | 17 | 5 | 17 |
10.1002_anie.201906589 | CCC(=C)C(NOC(=O)C(C)(C)C)=O | 7 | 7 | [0.18226544 0.13251954 0.28444456 0.18349611] | [0.14802163 0.19794923 0.84836274 0.30664062] | 13C NMR | 101 MHz | CDCl3 | 176.86, 167.72, 143.42, 119.07, 38.32, 26.93, 25.01, 12.14 | null | [(176.86, None, None), (167.72, None, None), (143.42, None, None), (119.07, None, None), (38.32, None, None), (26.93, None, None), (25.01, None, None), (12.14, None, None)] | 10 | 8 | 8 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)C(C)C)=O | 7 | 7 | [0.18171311 0.35507815 0.29825254 0.40546876] | [0.14802163 0.42265628 0.84946742 0.52968751] | 1H NMR | 400 MHz | CDCl3 | 9.01 (s, 1H), 5.64 (s, 1H), 5.35 (s, 1H), 2.77 (hept, J = 6.4 Hz, 1H), 1.32 (s, 9H), 1.09 (d, J = 6.8 Hz, 6H) | null | [('s', [], '1H', 9.01, 9.01), ('s', [], '1H', 5.64, 5.64), ('s', [], '1H', 5.35, 5.35), ('hept', ['6.4Hz'], '1H', 2.77, 2.77), ('s', [], '9H', 1.32, 1.32), ('d', ['6.8Hz'], '6H', 1.09, 1.09)] | 19 | 5 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)C(C)C)=O | 7 | 7 | [0.18171311 0.35507815 0.29825254 0.40546876] | [0.14802163 0.42265628 0.84946742 0.52968751] | 13C NMR | 101 MHz | CDCl3 | 176.95, 168.51, 148.77, 116.65, 38.34, 30.01, 26.96, 21.08 | null | [(176.95, None, None), (168.51, None, None), (148.77, None, None), (116.65, None, None), (38.34, None, None), (30.01, None, None), (26.96, None, None), (21.08, None, None)] | 11 | 8 | 8 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)C1CCCC1)=O | 7 | 7 | [0.1811608 0.57656251 0.31206053 0.62890625] | [0.1474693 0.64140628 0.85001971 0.71484382] | 1H NMR | 400 MHz | CDCl3 | 9.45 (s, 1H), 5.61 (s, 1H), 5.34 (s, 1H), 2.78-2.75 (m, 1H), 1.90-1.74 (m, 2H), 1.73-1.49 (m, 4H), 1.48-1.31 (m, 2H), 1.26 (s, 9H) | null | [('s', [], '1H', 9.45, 9.45), ('s', [], '1H', 5.61, 5.61), ('s', [], '1H', 5.34, 5.34), ('m', [], '1H', 2.78, 2.75), ('m', [], '2H', 1.9, 1.74), ('m', [], '4H', 1.73, 1.49), ('m', [], '2H', 1.48, 1.31), ('s', [], '9H', 1.26, 1.26)] | 21 | 6 | 21 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(Cc1ccccc1)=C)=O | 7 | 7 | [0.18226544 0.76171882 0.28996775 0.81250007] | [0.14802163 0.83125004 0.85222902 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 9.02 (s, 1H), 7.35-7.29 (m, 2H), 7.27-7.23 (m, 1H), 7.23-7.19 (m, 2H), 5.93 (s, 1H), 5.36 (t, J = 1.2 Hz, 1H), 3.66 (s, 2H), 1.31 (s, 9H) | null | [('s', [], '1H', 9.02, 9.02), ('m', [], '2H', 7.35, 7.29), ('m', [], '1H', 7.27, 7.23), ('m', [], '2H', 7.23, 7.19), ('s', [], '1H', 5.93, 5.93), ('t', ['1.2Hz'], '1H', 5.36, 5.36), ('s', [], '2H', 3.66, 3.66), ('s', [], '9H', 1.31, 1.31)] | 19 | 7 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(Cc1ccccc1)=C)=O | 7 | 7 | [0.18226544 0.76171882 0.28996775 0.81250007] | [0.14802163 0.83125004 0.85222902 0.86250004] | 13C NMR | 101 MHz | CDCl3 | 176.68, 166.88, 140.98, 137.46, 128.96, 128.67, 126.73, 122.42, 38.32, 38.00, 26.92 | null | [(176.68, None, None), (166.88, None, None), (140.98, None, None), (137.46, None, None), (128.96, None, None), (128.67, None, None), (126.73, None, None), (122.42, None, None), (38.32, None, None), (38.0, None, None), (26.92, None, None)] | 15 | 11 | 11 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(COCC)=C)=O | 8 | 8 | [0.18281776 0.18828126 0.30239494 0.22734376] | [0.14802163 0.25429689 0.85112439 0.36132816] | 1H NMR | 400 MHz | CDCl3 | 10.40 (s, 1H), 6.35 (d, J = 1.2 Hz, 1H), 5.64 (d, J = 1.2Hz, 1H), 4.24 (d, J = 1.2 Hz, 2H), 3.56 (q, J = 7.2 Hz, 2H), 1.33 (s, 9H), 1.27 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.4, 10.4), ('d', ['1.2Hz'], '1H', 6.35, 6.35), ('d', ['1.2Hz'], '1H', 5.64, 5.64), ('d', ['1.2Hz'], '2H', 4.24, 4.24), ('q', ['7.2Hz'], '2H', 3.56, 3.56), ('s', [], '9H', 1.33, 1.33), ('t', ['7.2Hz'], '3H', 1.27, 1.27)] | 19 | 6 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(COCC)=C)=O | 8 | 8 | [0.18281776 0.18828126 0.30239494 0.22734376] | [0.14802163 0.25429689 0.85112439 0.36132816] | 13C NMR | 101 MHz | CDCl3 | 176.23, 163.99, 136.35, 127.10, 70.23, 65.85, 38.37, 27.02, 14.92 | null | [(176.23, None, None), (163.99, None, None), (136.35, None, None), (127.1, None, None), (70.23, None, None), (65.85, None, None), (38.37, None, None), (27.02, None, None), (14.92, None, None)] | 11 | 9 | 9 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)Cn1cccc1)=O | 8 | 8 | [0.18143696 0.41015629 0.31454596 0.46484379] | [0.14912627 0.47851566 0.84946742 0.6042969 ] | 1H NMR | 400 MHz | CDCl3 | 9.10 (s, 1H), 6.65 (t, J = 2.0 Hz, 2H), 6.19 (t, J = 2.0 Hz, 2H), 5.89 (d, J = 1.6 Hz, 1H), 5.22 (s, 1H), 4.76 (t, J = 1.6 Hz, 2H), 1.32 (s, 9H) | null | [('s', [], '1H', 9.1, 9.1), ('t', ['2.0Hz'], '2H', 6.65, 6.65), ('t', ['2.0Hz'], '2H', 6.19, 6.19), ('d', ['1.6Hz'], '1H', 5.89, 5.89), ('s', [], '1H', 5.22, 5.22), ('t', ['1.6Hz'], '2H', 4.76, 4.76), ('s', [], '9H', 1.32, 1.32)] | 18 | 6 | 18 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)Cn1cccc1)=O | 8 | 8 | [0.18143696 0.41015629 0.31454596 0.46484379] | [0.14912627 0.47851566 0.84946742 0.6042969 ] | 13C NMR | 101 MHz | CDCl3 | 176.64, 165.48, 138.97, 121.78, 121.12, 109.01, 49.94, 38.36, 26.93 | null | [(176.64, None, None), (165.48, None, None), (138.97, None, None), (121.78, None, None), (121.12, None, None), (109.01, None, None), (49.94, None, None), (38.36, None, None), (26.93, None, None)] | 13 | 9 | 9 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)Cn1c2c(cccc2)cc1)=O | 8 | 8 | [0.1811608 0.64921878 0.33857185 0.69140632] | [0.1474693 0.71953128 0.84891508 0.87421879] | 1H NMR | 400 MHz | CDCl3 | 9.19 (s, 1H), 7.64 (dt, J = 7.8, 1.2Hz, 1H), 7.27 (dd, J = 8.0, 1.2 Hz, 1H), 7.20 (ddd, J = 8.0, 6.8, 1.2 Hz, 1H), 7.12 (ddd, J = 8.0, 6.8, 1.2 Hz, 1H), 7.09 (d, J = 3.2 Hz, 1H), 6.55 (dd, J = 3.2, 0.8 Hz, 1H), 5.79 (d, J = 1.6 Hz, 1H), 5.04 (d, J = 2.0 Hz, 1H), 5.00 (t, J = 1.6 Hz, 2H), 1.33 (s, 9H) | null | [('s', [], '1H', 9.19, 9.19), ('dt', ['7.8Hz', '1.2Hz'], '1H', 7.64, 7.64), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.27, 7.27), ('ddd', ['8.0Hz', '6.8Hz', '1.2Hz'], '1H', 7.2, 7.2), ('ddd', ['8.0Hz', '6.8Hz', '1.2Hz'], '1H', 7.12, 7.12), ('d', ['3.2Hz'], '1H', 7.09, 7.09), ('dd', ['3.2Hz', '0.8Hz'], '1H', 6.55, 6.55), ('d', ... | 20 | 10 | 20 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)Cn1c2c(cccc2)cc1)=O | 8 | 8 | [0.1811608 0.64921878 0.33857185 0.69140632] | [0.1474693 0.71953128 0.84891508 0.87421879] | 13C NMR | 101 MHz | CDCl3 | 176.65, 165.67, 137.60, 135.90, 128.63, 128.28, 121.88, 121.05, 121.03, 119.72, 109.41, 102.18, 46.65, 38.35, 26.92 | null | [(176.65, None, None), (165.67, None, None), (137.6, None, None), (135.9, None, None), (128.63, None, None), (128.28, None, None), (121.88, None, None), (121.05, None, None), (121.03, None, None), (119.72, None, None), (109.41, None, None), (102.18, None, None), (46.65, None, None), (38.35, None, None), (26.92, None, N... | 17 | 15 | 15 |
10.1002_anie.201906589 | COC(=C)C(NOC(=O)C(C)(C)C)=O | 9 | 9 | [0.18198928 0.15058594 0.29852869 0.20410158] | [0.14857395 0.21914064 0.84946742 0.32539063] | 1H NMR | 400 MHz | CDCl3 | 9.62 (s, 1H), 5.39 (d, J = 2.8 Hz, 1H), 4.52 (d, J = 2.8 Hz, 1H), 3.65 (s, 3H), 1.31 (s, 9H) | null | [('s', [], '1H', 9.62, 9.62), ('d', ['2.8Hz'], '1H', 5.39, 5.39), ('d', ['2.8Hz'], '1H', 4.52, 4.52), ('s', [], '3H', 3.65, 3.65), ('s', [], '9H', 1.31, 1.31)] | 15 | 4 | 15 |
10.1002_anie.201906589 | COC(=C)C(NOC(=O)C(C)(C)C)=O | 9 | 9 | [0.18198928 0.15058594 0.29852869 0.20410158] | [0.14857395 0.21914064 0.84946742 0.32539063] | 13C NMR | 101 MHz | CDCl3 | 176.12, 159.78, 152.66, 91.52, 55.58, 38.34, 26.92 | null | [(176.12, None, None), (159.78, None, None), (152.66, None, None), (91.52, None, None), (55.58, None, None), (38.34, None, None), (26.92, None, None)] | 9 | 7 | 7 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(CC=C)=C)=O | 9 | 9 | [0.1811608 0.37265627 0.31123205 0.41289065] | [0.1474693 0.43984376 0.84836274 0.56640629] | 1H NMR | 400 MHz | CDCl3 | 9.17 (s, 1H), 5.92 (s, 1H), 5.85 (ddt, J = 16.4, 10.8, 6.8 Hz, 1H), 5.49 (s, 1H), 5.22-5.15 (m, 1H), 5.15 (t, J = 1.2 Hz, 1H), 3.09 (d, J = 6.8 Hz, 2H), 1.32 (s, 9H) | null | [('s', [], '1H', 9.17, 9.17), ('s', [], '1H', 5.92, 5.92), ('ddt', ['16.4Hz', '10.8Hz', '6.8Hz'], '1H', 5.85, 5.85), ('s', [], '1H', 5.49, 5.49), ('m', [], '1H', 5.22, 5.15), ('t', ['1.2Hz'], '1H', 5.15, 5.15), ('d', ['6.8Hz'], '2H', 3.09, 3.09), ('s', [], '9H', 1.32, 1.32)] | 17 | 6 | 17 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(CC=C)=C)=O | 9 | 9 | [0.1811608 0.37265627 0.31123205 0.41289065] | [0.1474693 0.43984376 0.84836274 0.56640629] | 13C NMR | 101 MHz | CDCl3 | 176.81, 166.84, 139.61, 134.43, 122.24, 117.87, 38.36, 36.12, 26.96 | null | [(176.81, None, None), (166.84, None, None), (139.61, None, None), (134.43, None, None), (122.24, None, None), (117.87, None, None), (38.36, None, None), (36.12, None, None), (26.96, None, None)] | 11 | 9 | 9 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)CC(OC)=O)=O | 9 | 9 | [0.18088464 0.61328125 0.32283075 0.65546879] | [0.14802163 0.68203126 0.84836274 0.78906257] | 1H NMR | 400 MHz | CDCl3 | 9.80 (s, 1H), 6.03 (s, 1H), 5.60 (t, J = 1.2 Hz, 1H), 3.70 (s, 3H), 3.38 (d, J = 1.2 Hz, 2H), 1.31 (s, 9H) | null | [('s', [], '1H', 9.8, 9.8), ('s', [], '1H', 6.03, 6.03), ('t', ['1.2Hz'], '1H', 5.6, 5.6), ('s', [], '3H', 3.7, 3.7), ('d', ['1.2Hz'], '2H', 3.38, 3.38), ('s', [], '9H', 1.31, 1.31)] | 17 | 5 | 17 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)CC(OC)=O)=O | 9 | 9 | [0.18088464 0.61328125 0.32283075 0.65546879] | [0.14802163 0.68203126 0.84836274 0.78906257] | 13C NMR | 101 MHz | CDCl3 | 176.39, 171.34, 166.28, 134.50, 125.16, 52.39, 38.32, 37.68, 26.95 | null | [(176.39, None, None), (171.34, None, None), (166.28, None, None), (134.5, None, None), (125.16, None, None), (52.39, None, None), (38.32, None, None), (37.68, None, None), (26.95, None, None)] | 11 | 9 | 9 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(C)=CC)=O | 10 | 10 | [0.18171311 0.09526367 0.28499687 0.14492188] | [0.14802163 0.16035157 0.84836274 0.21425783] | 1H NMR | 400 MHz | CDCl3 | 9.13 (s, 1H), 6.61-6.48 (m, 1H), 1.87-1.84 (m, 3H), 1.77 (dd, J = 7.2, 1.2 Hz, 3H), 1.31 (s, 9H) | null | [('s', [], '1H', 9.13, 9.13), ('m', [], '1H', 6.61, 6.48), ('m', [], '3H', 1.87, 1.84), ('dd', ['7.2Hz', '1.2Hz'], '3H', 1.77, 1.77), ('s', [], '9H', 1.31, 1.31)] | 17 | 5 | 17 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(=O)C1=CCCCC1 | 10 | 10 | [0.18060849 0.25937502 0.29825254 0.30781251] | [0.1474693 0.3277344 0.84891508 0.38085941] | 1H NMR | 400 MHz | CDCl3 | 8.92 (br s, 1H), 6.80-6.54 (m, 1H), 2.27-2.24 (m, 2H), 2.20-2.15 (m, 2H), 1.72-1.64 (m, 2H), 1.64-1.56 (m, 2H), 1.33 (s, 9H) | null | [('brs', [], '1H', 8.92, 8.92), ('m', [], '1H', 6.8, 6.54), ('m', [], '2H', 2.27, 2.24), ('m', [], '2H', 2.2, 2.15), ('m', [], '2H', 1.72, 1.64), ('m', [], '2H', 1.64, 1.56), ('s', [], '9H', 1.33, 1.33)] | 19 | 7 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccccc1)=O | 10 | 10 | [0.17177137 0.42031251 0.2874823 0.45937501] | [0.1474693 0.47539065 0.84946742 0.5652344 ] | 1H NMR | 400 MHz | CDCl3 | 8.81 (s, 1H), 7.49-7.44 (m, J = 6.4, 2H), 7.43-7.34 (m, 3H), 6.19 (d, J = 0.8 Hz, 1H), 5.77 (d, J = 0.8 Hz, 1H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.81, 8.81), ('m', "['6.4Hz']", '2H', 7.49, 7.44), ('m', [], '3H', 7.43, 7.34), ('d', ['0.8Hz'], '1H', 6.19, 6.19), ('d', ['0.8Hz'], '1H', 5.77, 5.77), ('s', [], '9H', 1.33, 1.33)] | 17 | 6 | 17 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccccc1)=O | 10 | 10 | [0.17177137 0.42031251 0.2874823 0.45937501] | [0.1474693 0.47539065 0.84946742 0.5652344 ] | 13C NMR | 100 MHz | CDCl3 | 176.58, 165.84, 141.51, 135.57, 128.85, 128.74, 127.78, 123.38, 38.32, 26.93 | null | [(176.58, None, None), (165.84, None, None), (141.51, None, None), (135.57, None, None), (128.85, None, None), (128.74, None, None), (127.78, None, None), (123.38, None, None), (38.32, None, None), (26.93, None, None)] | 14 | 10 | 10 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1c(F)cccc1)=O | 10 | 10 | [0.14967859 0.6121094 0.27229351 0.65429688] | [0.1474693 0.67968757 0.84891508 0.82656251] | 1H NMR | 400 MHz | CDCl3 | 9.35 (s, 1H), 7.42-7.22 (m, 2H), 7.12 (td, J = 7.2, 1.2 Hz, 1H), 7.08-7.01 (m, 1H), 6.27 (s, 1H), 5.77 (s, 1H), 1.27 (s, 9H) | null | [('s', [], '1H', 9.35, 9.35), ('m', [], '2H', 7.42, 7.22), ('td', ['7.2Hz', '1.2Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 7.08, 7.01), ('s', [], '1H', 6.27, 6.27), ('s', [], '1H', 5.77, 5.77), ('s', [], '9H', 1.27, 1.27)] | 16 | 7 | 16 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1c(F)cccc1)=O | 10 | 10 | [0.14967859 0.6121094 0.27229351 0.65429688] | [0.1474693 0.67968757 0.84891508 0.82656251] | 13C NMR | 101 MHz | CDCl3 | 176.26, 165.12, 159.67 (d, J = 249.4 Hz), 135.93, 130.69 (d, J = 2.9 Hz), 130.57 (d, J = 8.2 Hz), 126.33 (d, J = 2.7 Hz), 124.31 (d, J = 3.6 Hz), 123.53 (d, J = 14.4 Hz), 115.83 (d, J = 21.8 Hz), 38.18, 26.79 | null | [(176.26, None, None), (165.12, None, None), (159.67, 'd', 249.4), (135.93, None, None), (130.69, 'd', 2.9), (130.57, 'd', 8.2), (126.33, 'd', 2.7), (124.31, 'd', 3.6), (123.53, 'd', 14.4), (115.83, 'd', 21.8), (38.18, None, None), (26.79, None, None)] | 14 | 12 | 12 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1c(F)cccc1)=O | 10 | 10 | [0.14967859 0.6121094 0.27229351 0.65429688] | [0.1474693 0.67968757 0.84891508 0.82656251] | 19F NMR | 471 MHz | CDCl3 | -113.27 | null | [(-113.27, None, None)] | 1 | 1 | 1 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(OC)ccc1)=O | 11 | 11 | [0.15078323 0.08911134 0.3004618 0.12578126] | [0.14802163 0.14150391 0.84946742 0.26953127] | 1H NMR | 400 MHz | CDCl3 | 8.85 (s, 1H), 7.31 (t, J = 7.6 Hz, 1H), 7.04 (ddd, J = 7.6, 2.0, 0.8 Hz, 1H), 7.01 (dd, J = 2.4, 1.8 Hz, 1H), 6.92 (ddd, J = 8.4, 2.4, 0.8 Hz, 1H), 6.21 (d, J = 1.2 Hz, 1H), 5.75 (d, J = 1.2 Hz, 1H), 3.83 (s, 3H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.85, 8.85), ('t', ['7.6Hz'], '1H', 7.31, 7.31), ('ddd', ['7.6Hz', '2.0Hz', '0.8Hz'], '1H', 7.04, 7.04), ('dd', ['2.4Hz', '1.8Hz'], '1H', 7.01, 7.01), ('ddd', ['8.4Hz', '2.4Hz', '0.8Hz'], '1H', 6.92, 6.92), ('d', ['1.2Hz'], '1H', 6.21, 6.21), ('d', ['1.2Hz'], '1H', 5.75, 5.75), ('s', [], '3H', 3.83, 3.... | 19 | 8 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(OC)ccc1)=O | 11 | 11 | [0.15078323 0.08911134 0.3004618 0.12578126] | [0.14802163 0.14150391 0.84946742 0.26953127] | 13C NMR | 101 MHz | CDCl3 | 176.66, 165.52, 159.79, 141.39, 137.00, 129.92, 124.06, 120.24, 114.74, 113.33, 55.32, 38.37, 26.98 | null | [(176.66, None, None), (165.52, None, None), (159.79, None, None), (141.39, None, None), (137.0, None, None), (129.92, None, None), (124.06, None, None), (120.24, None, None), (114.74, None, None), (113.33, None, None), (55.32, None, None), (38.37, None, None), (26.98, None, None)] | 15 | 13 | 13 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(F)ccc1)=O | 11 | 11 | [0.15050707 0.31640625 0.2874823 0.35625003] | [0.14912627 0.38476566 0.85278131 0.53007815] | 1H NMR | 400 MHz | CDCl3 | 8.97 (s, 1H), 7.35 (td, J = 8.0, 5.6 Hz, 1H), 7.24 (t, J = 1.2 Hz, 1H), 7.18 (ddd, J = 9.6, 2.8, 1.6 Hz, 1H), 7.06 (tdd, J = 8.0, 2.8, 1.2 Hz, 1H), 6.13 (s, 1H), 5.80 (s, 1H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.97, 8.97), ('td', ['8.0Hz', '5.6Hz'], '1H', 7.35, 7.35), ('t', ['1.2Hz'], '1H', 7.24, 7.24), ('ddd', ['9.6Hz', '2.8Hz', '1.6Hz'], '1H', 7.18, 7.18), ('tdd', ['8.0Hz', '2.8Hz', '1.2Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 6.13, 6.13), ('s', [], '1H', 5.8, 5.8), ('s', [], '9H', 1.33, 1.33)] | 16 | 7 | 16 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(F)ccc1)=O | 11 | 11 | [0.15050707 0.31640625 0.2874823 0.35625003] | [0.14912627 0.38476566 0.85278131 0.53007815] | 13C NMR | 101 MHz | CDCl3 | 176.65, 165.58, 162.73 (d, J = 247.0 Hz), 140.58, 137.55 (d, J = 7.9 Hz), 130.34 (d, J = 8.4 Hz), 123.75, 123.44 (d, J = 3.0 Hz), 115.86 (d, J = 21.2 Hz), 114.79 (d, J = 22.5 Hz), 38.36, 26.94 | null | [(176.65, None, None), (165.58, None, None), (162.73, 'd', 247.0), (140.58, None, None), (137.55, 'd', 7.9), (130.34, 'd', 8.4), (123.75, None, None), (123.44, 'd', 3.0), (115.86, 'd', 21.2), (114.79, 'd', 22.5), (38.36, None, None), (26.94, None, None)] | 14 | 12 | 12 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(F)ccc1)=O | 11 | 11 | [0.15050707 0.31640625 0.2874823 0.35625003] | [0.14912627 0.38476566 0.85278131 0.53007815] | 19F NMR | 471 MHz | CDCl3 | -112.04 | null | [(-112.04, None, None)] | 1 | 1 | 1 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(C)ccc1)=O | 11 | 11 | [0.15105939 0.57578127 0.29880486 0.61640629] | [0.14857395 0.64218756 0.84836274 0.75156256] | 1H NMR | 400 MHz | CDCl3 | 8.91 (s, 1H), 7.32-7.24 (m, 3H), 7.19-7.14 (m, 1H), 6.16 (s, 1H), 5.73 (d, J = 0.8 Hz, 1H), 2.37 (s, 3H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.91, 8.91), ('m', [], '3H', 7.32, 7.24), ('m', [], '1H', 7.19, 7.14), ('s', [], '1H', 6.16, 6.16), ('d', ['0.8Hz'], '1H', 5.73, 5.73), ('s', [], '3H', 2.37, 2.37), ('s', [], '9H', 1.33, 1.33)] | 19 | 8 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(C)ccc1)=O | 11 | 11 | [0.15105939 0.57578127 0.29880486 0.61640629] | [0.14857395 0.64218756 0.84836274 0.75156256] | 13C NMR | 101 MHz | CDCl3 | 176.59, 165.79, 141.59, 138.52, 135.56, 129.63, 128.66, 128.52, 124.90, 123.46, 38.33, 26.95, 21.35 | null | [(176.59, None, None), (165.79, None, None), (141.59, None, None), (138.52, None, None), (135.56, None, None), (129.63, None, None), (128.66, None, None), (128.52, None, None), (124.9, None, None), (123.46, None, None), (38.33, None, None), (26.95, None, None), (21.35, None, None)] | 15 | 13 | 13 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(C(F)(F)F)ccc1)=O | 11 | 12 | [0.15050707 0.79804692 0.30543268 0.83906254] | [0.1474693 0.08632813 0.85001971 0.23261719] | 1H NMR | 400 MHz | CDCl3 | 8.96 (s, 1H), 7.72 (s, 1H), 7.67 (d, J = 7.6 Hz, 1H), 7.62 (d, J = 7.6 Hz, 1H), 7.51 (t, J = 7.6 Hz, 1H), 6.15 (s, 1H), 5.86 (s, 1H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.96, 8.96), ('s', [], '1H', 7.72, 7.72), ('d', ['7.6Hz'], '1H', 7.67, 7.67), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('t', ['7.6Hz'], '1H', 7.51, 7.51), ('s', [], '1H', 6.15, 6.15), ('s', [], '1H', 5.86, 5.86), ('s', [], '9H', 1.33, 1.33)] | 16 | 7 | 16 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(C(F)(F)F)ccc1)=O | 11 | 12 | [0.15050707 0.79804692 0.30543268 0.83906254] | [0.1474693 0.08632813 0.85001971 0.23261719] | 13C NMR | 101 MHz | CDCl3 | 176.67, 165.67, 140.61, 136.27, 131.55 (q, J = 32.7 Hz), 131.07, 129.25, 125.61 (q, J = 3.5 Hz), 124.47 (q, J = 3.6 Hz), 123.91, 123.78 (q, J = 272.6 Hz), 38.38, 26.94 | null | [(176.67, None, None), (165.67, None, None), (140.61, None, None), (136.27, None, None), (131.55, 'q', 32.7), (131.07, None, None), (129.25, None, None), (125.61, 'q', 3.5), (124.47, 'q', 3.6), (123.91, None, None), (123.78, 'q', 272.6), (38.38, None, None), (26.94, None, None)] | 15 | 13 | 13 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(C(F)(F)F)ccc1)=O | 11 | 12 | [0.15050707 0.79804692 0.30543268 0.83906254] | [0.1474693 0.08632813 0.85001971 0.23261719] | 19F NMR | 471 MHz | CDCl3 | -62.72 | null | [(-62.72, None, None)] | 3 | 1 | 1 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(Br)ccc1)=O | 12 | 12 | [0.15050707 0.27246096 0.29521478 0.31113283] | [0.14802163 0.32851564 0.84836274 0.43750004] | 1H NMR | 400 MHz | CDCl3 | 8.86 (s, 1H), 7.64-7.61 (m, 1H), 7.53-7.49 (m, 1H), 7.41 (dd, J = 7.6, 1.2 Hz, 1H), 7.25 (dt, J = 7.6, 6.0 Hz, 1H), 6.16 (s, 1H), 5.80 (s, 1H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.86, 8.86), ('m', [], '1H', 7.64, 7.61), ('m', [], '1H', 7.53, 7.49), ('dd', ['7.6Hz', '1.2Hz'], '1H', 7.41, 7.41), ('dt', ['7.6Hz', '6.0Hz'], '1H', 7.25, 7.25), ('s', [], '1H', 6.16, 6.16), ('s', [], '1H', 5.8, 5.8), ('s', [], '9H', 1.33, 1.33)] | 16 | 7 | 16 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc(Br)ccc1)=O | 12 | 12 | [0.15050707 0.27246096 0.29521478 0.31113283] | [0.14802163 0.32851564 0.84836274 0.43750004] | 13C NMR | 101 MHz | CDCl3 | 176.67, 140.40, 137.52, 131.97, 130.74, 130.26, 126.45, 124.13, 122.84, 38.39, 26.97 | null | [(176.67, None, None), (140.4, None, None), (137.52, None, None), (131.97, None, None), (130.74, None, None), (130.26, None, None), (126.45, None, None), (124.13, None, None), (122.84, None, None), (38.39, None, None), (26.97, None, None)] | 14 | 12 | 11 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(F)cc1)=O | 12 | 12 | [0.14995474 0.48437504 0.2874823 0.52812503] | [0.1474693 0.55000004 0.85057205 0.67812501] | 1H NMR | 400 MHz | CDCl3 | 8.89 (s, 1H), 7.50-7.39 (m, 2H), 7.07 (t, J = 8.8 Hz, 2H), 6.10 (s, 1H), 5.74 (s, 1H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.89, 8.89), ('m', [], '2H', 7.5, 7.39), ('t', ['8.8Hz'], '2H', 7.07, 7.07), ('s', [], '1H', 6.1, 6.1), ('s', [], '1H', 5.74, 5.74), ('s', [], '9H', 1.33, 1.33)] | 16 | 5 | 16 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(F)cc1)=O | 12 | 12 | [0.14995474 0.48437504 0.2874823 0.52812503] | [0.1474693 0.55000004 0.85057205 0.67812501] | 13C NMR | 101 MHz | CDCl3 | 176.70, 166.01, 163.07 (d, J = 248.9 Hz), 140.62, 131.58 (d, J = 3.5 Hz), 129.62 (d, J = 8.2 Hz), 122.83, 115.74 (d, J = 21.7 Hz), 38.35, 26.94 | null | [(176.7, None, None), (166.01, None, None), (163.07, 'd', 248.9), (140.62, None, None), (131.58, 'd', 3.5), (129.62, 'd', 8.2), (122.83, None, None), (115.74, 'd', 21.7), (38.35, None, None), (26.94, None, None)] | 14 | 10 | 10 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(F)cc1)=O | 12 | 12 | [0.14995474 0.48437504 0.2874823 0.52812503] | [0.1474693 0.55000004 0.85057205 0.67812501] | 19F NMR | 471 MHz | CDCl3 | -112.28 | null | [(-112.28, None, None)] | 1 | 1 | 1 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(C)cc1)=O | 13 | 13 | [0.15133554 0.18671876 0.30681348 0.23203125] | [0.14802163 0.25390627 0.84946742 0.36289065] | 1H NMR | 400 MHz | CDCl3 | 8.97 (s, 1H), 7.34 (d, J = 8.0 Hz, 2H), 7.18 (d, J = 8.0 Hz, 2H), 6.10 (s, 1H), 5.71 (s, 1H), 2.35 (s, 3H), 1.32 (s, 9H) | null | [('s', [], '1H', 8.97, 8.97), ('d', ['8.0Hz'], '2H', 7.34, 7.34), ('d', ['8.0Hz'], '2H', 7.18, 7.18), ('s', [], '1H', 6.1, 6.1), ('s', [], '1H', 5.71, 5.71), ('s', [], '3H', 2.35, 2.35), ('s', [], '9H', 1.32, 1.32)] | 19 | 6 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(C)cc1)=O | 13 | 13 | [0.15133554 0.18671876 0.30681348 0.23203125] | [0.14802163 0.25390627 0.84946742 0.36289065] | 13C NMR | 101 MHz | CDCl3 | 176.59, 165.96, 141.37, 138.84, 132.69, 129.41, 127.68, 122.74, 38.30, 26.92, 21.14 | null | [(176.59, None, None), (165.96, None, None), (141.37, None, None), (138.84, None, None), (132.69, None, None), (129.41, None, None), (127.68, None, None), (122.74, None, None), (38.3, None, None), (26.92, None, None), (21.14, None, None)] | 15 | 11 | 11 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(OC)cc1)=O | 13 | 13 | [0.1502309 0.40156251 0.31040356 0.44453126] | [0.14802163 0.45742189 0.84836274 0.56679689] | 1H NMR | 400 MHz | CDCl3 | 8.98 (s, 1H), 7.38 (d, J = 8.0 Hz, 2H), 6.99-6.83 (m, 2H), 6.01 (s, 1H), 5.66 (s, 1H), 3.80 (s, 3H), 1.32 (s, 9H) | null | [('s', [], '1H', 8.98, 8.98), ('d', ['8.0Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 6.99, 6.83), ('s', [], '1H', 6.01, 6.01), ('s', [], '1H', 5.66, 5.66), ('s', [], '3H', 3.8, 3.8), ('s', [], '9H', 1.32, 1.32)] | 19 | 6 | 19 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1ccc(OC)cc1)=O | 13 | 13 | [0.1502309 0.40156251 0.31040356 0.44453126] | [0.14802163 0.45742189 0.84836274 0.56679689] | 13C NMR | 101 MHz | CDCl3 | 176.61, 166.31, 160.05, 141.01, 129.03, 127.92, 121.57, 114.11, 55.25, 38.30, 26.93 | null | [(176.61, None, None), (166.31, None, None), (160.05, None, None), (141.01, None, None), (129.03, None, None), (127.92, None, None), (121.57, None, None), (114.11, None, None), (55.25, None, None), (38.3, None, None), (26.93, None, None)] | 15 | 11 | 11 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)c1cc2c(cccc2)cc1)=O | 14 | 14 | [0.14967859 0.09384766 0.30570885 0.13564454] | [0.14857395 0.16054689 0.85112439 0.27031251] | 13C NMR | 101 MHz | CDCl3 | 176.50, 166.06, 141.51, 133.14, 133.07, 132.76, 128.38, 128.30, 127.53, 127.21, 126.62, 126.47, 124.92, 123.05, 38.27, 26.91 | null | [(176.5, None, None), (166.06, None, None), (141.51, None, None), (133.14, None, None), (133.07, None, None), (132.76, None, None), (128.38, None, None), (128.3, None, None), (127.53, None, None), (127.21, None, None), (126.62, None, None), (126.47, None, None), (124.92, None, None), (123.05, None, None), (38.27, None,... | 18 | 16 | 16 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O)=O | 14 | 14 | [0.18102271 0.33457033 0.38772829 0.3919922 ] | [0.14691699 0.42031251 0.84946742 0.54843752] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 7.50 (s, 1H), 5.84 (s, 1H), 5.42 (s, 1H), 4.01 (t, J = 7.2 Hz, 2H), 3.95 (s, 3H), 3.52 (s, 3H), 2.39 (t, J = 7.6 Hz, 2H), 1.70 (p, J = 7.2 Hz, 2H), 1.53 (p, J = 7.6 Hz, 2H), 1.29 (s, 9H) | null | [('s', [], '1H', 9.6, 9.6), ('s', [], '1H', 7.5, 7.5), ('s', [], '1H', 5.84, 5.84), ('s', [], '1H', 5.42, 5.42), ('t', ['7.2Hz'], '2H', 4.01, 4.01), ('s', [], '3H', 3.95, 3.95), ('s', [], '3H', 3.52, 3.52), ('t', ['7.6Hz'], '2H', 2.39, 2.39), ('p', ['7.2Hz'], '2H', 1.7, 1.7), ('p', ['7.6Hz'], '2H', 1.53, 1.53), ('s', [... | 27 | 10 | 27 |
10.1002_anie.201906589 | CC(C)(C)C(=O)ONC(C(=C)CCCCn1c(=O)n(C)c2ncn(C)c2c1=O)=O | 14 | 14 | [0.18102271 0.33457033 0.38772829 0.3919922 ] | [0.14691699 0.42031251 0.84946742 0.54843752] | 13C NMR | 101 MHz | CDCl3 | 176.65, 166.97, 155.25, 151.59, 148.67, 141.47, 141.34, 121.48, 107.64, 40.57, 38.29, 33.51, 31.66, 29.63, 27.40, 26.97, 25.42 | null | [(176.65, None, None), (166.97, None, None), (155.25, None, None), (151.59, None, None), (148.67, None, None), (141.47, None, None), (141.34, None, None), (121.48, None, None), (107.64, None, None), (40.57, None, None), (38.29, None, None), (33.51, None, None), (31.66, None, None), (29.63, None, None), (27.4, None, Non... | 19 | 17 | 17 |
10.1002_anie.201906589 | [N+](=C1C(=O)Nc2ccccc21)=[N-] | 15 | 15 | [0.14967859 0.76015626 0.23252652 0.80859382] | [0.14912627 0.82812507 0.85278131 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 8.69 (s, 1H), 7.19 (dd, J = 7.6, 0.8 Hz, 1H), 7.16 (td, J = 7.6, 1.2 Hz, 1H), 7.08 (td, J = 7.6, 1.2 Hz, 1H), 6.99 | null | [('s', [], '1H', 8.69, 8.69), ('dd', ['7.6Hz', '0.8Hz'], '1H', 7.19, 7.19), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.16, 7.16), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.08, 7.08)] | 5 | 5 | 4 |
10.1002_anie.201906589 | Cc1ccc2c(c1)N(C)C(=O)C2=[N+]=[N-] | 16 | 17 | [0.14995474 0.79609379 0.25102922 0.84609376] | [0.14912627 0.08574219 0.84946742 0.14003907] | 1H NMR | 400 MHz | CDCl3 | 7.08 (d, J = 7.6 Hz, 1H), 6.91 (d, J = 7.6 Hz, 1H), 6.75 (s, 1H), 3.31 (s, 3H), 2.41 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.08, 7.08), ('d', ['7.6Hz'], '1H', 6.91, 6.91), ('s', [], '1H', 6.75, 6.75), ('s', [], '3H', 3.31, 3.31), ('s', [], '3H', 2.41, 2.41)] | 9 | 5 | 9 |
10.1002_anie.201906589 | C(Oc1ccc2c(c1)C(=[N+]=[N-])C(=O)N2C)(F)(F)F | 17 | 17 | [0.15050707 0.18427735 0.28831078 0.23515626] | [0.14802163 0.25390627 0.84891508 0.36328129] | 1H NMR | 400 MHz | CDCl3 | 7.08-7.01 (m, 2H), 6.86 (d, J = 8.4 Hz, 1H), 3.30 (s, 3H) | null | [('m', [], '2H', 7.08, 7.01), ('d', ['8.4Hz'], '1H', 6.86, 6.86), ('s', [], '3H', 3.3, 3.3)] | 6 | 4 | 6 |
10.1002_anie.201906589 | C(Oc1ccc2c(c1)C(=[N+]=[N-])C(=O)N2C)(F)(F)F | 17 | 17 | [0.15050707 0.18427735 0.28831078 0.23515626] | [0.14802163 0.25390627 0.84891508 0.36328129] | 13C NMR | 101 MHz | CDCl3 | 166.21, 144.19, 132.93, 120.48 (q, J = 256.7 Hz), 118.58, 117.74, 111.69, 108.77, 26.85 | null | [(166.21, None, None), (144.19, None, None), (132.93, None, None), (120.48, 'q', 256.7), (118.58, None, None), (117.74, None, None), (111.69, None, None), (108.77, None, None), (26.85, None, None)] | 10 | 10 | 9 |
10.1002_anie.201906589 | C(Oc1ccc2c(c1)C(=[N+]=[N-])C(=O)N2C)(F)(F)F | 17 | 17 | [0.15050707 0.18427735 0.28831078 0.23515626] | [0.14802163 0.25390627 0.84891508 0.36328129] | 19F NMR | 471 MHz | CDCl3 | -58.31 | null | [(-58.31, None, None)] | 3 | 1 | 1 |
10.1002_anie.201906589 | CC1=CC2(C(=O)N1)C(=O)N(C)c1ccccc12 | 17 | 17 | [0.14967859 0.70234379 0.23694506 0.76875004] | [0.14802163 0.79296882 0.84946742 0.88515626] | 1H NMR | 500 MHz | DMSO-d6 | 9.84 (s, 1H), 7.33 (td, J = 8.0, 2.0 Hz, 1H), 7.05 (d, J = 8.0 Hz, 1H), 7.03-6.99 (m, 2H), 4.98-4.90 (m, 1H), 3.14 (s, 3H), 2.00 (d, J = 1.6 Hz, 3H) | null | [('s', [], '1H', 9.84, 9.84), ('td', ['8.0Hz', '2.0Hz'], '1H', 7.33, 7.33), ('d', ['8.0Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 7.03, 6.99), ('m', [], '1H', 4.98, 4.9), ('s', [], '3H', 3.14, 3.14), ('d', ['1.6Hz'], '3H', 2.0, 2.0)] | 12 | 8 | 12 |
10.1002_anie.201906589 | CC1=CC2(C(=O)N1)C(=O)N(C)c1ccccc12 | 17 | 17 | [0.14967859 0.70234379 0.23694506 0.76875004] | [0.14802163 0.79296882 0.84946742 0.88515626] | 13C NMR | 126 MHz | DMSO-d6 | 175.63, 171.96, 144.67, 143.67, 128.89, 127.24, 123.05, 122.55, 108.94, 102.69, 63.88, 26.46, 13.85 | null | [(175.63, None, None), (171.96, None, None), (144.67, None, None), (143.67, None, None), (128.89, None, None), (127.24, None, None), (123.05, None, None), (122.55, None, None), (108.94, None, None), (102.69, None, None), (63.88, None, None), (26.46, None, None), (13.85, None, None)] | 13 | 13 | 13 |
10.1002_anie.201906589 | CCC1=CC2(C(=O)N1)C(=O)N(C)c1ccccc12 | 18 | 18 | [0.14940243 0.18330079 0.25489544 0.25195314] | [0.14857395 0.27421876 0.84946742 0.39765626] | 1H NMR | 400 MHz | DMSO-d6 | 9.87 (s, 1H), 7.33 (t, J = 7.2 Hz, 1H), 7.10-6.93 (m, 3H), 4.93 (s, 1H), 3.15 (s, 3H), 2.32 (q, J = 7.2 Hz, 2H), 1.14 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 9.87, 9.87), ('t', ['7.2Hz'], '1H', 7.33, 7.33), ('m', [], '3H', 7.1, 6.93), ('s', [], '1H', 4.93, 4.93), ('s', [], '3H', 3.15, 3.15), ('q', ['7.2Hz'], '2H', 2.32, 2.32), ('t', ['7.2Hz'], '3H', 1.14, 1.14)] | 14 | 9 | 14 |
10.1002_anie.201906589 | CCC1=CC2(C(=O)N1)C(=O)N(C)c1ccccc12 | 18 | 18 | [0.14940243 0.18330079 0.25489544 0.25195314] | [0.14857395 0.27421876 0.84946742 0.39765626] | 13C NMR | 101 MHz | DMSO-d6 | 175.62, 171.94, 149.35, 144.64, 128.84, 127.25, 122.96, 122.50, 108.89, 101.04, 63.52, 26.44, 21.05, 10.85 | null | [(175.62, None, None), (171.94, None, None), (149.35, None, None), (144.64, None, None), (128.84, None, None), (127.25, None, None), (122.96, None, None), (122.5, None, None), (108.89, None, None), (101.04, None, None), (63.52, None, None), (26.44, None, None), (21.05, None, None), (10.85, None, None)] | 14 | 14 | 14 |
10.1002_anie.201906589 | CC(C)C1=CC2(C(=O)N1)C(=O)N(C)c1ccccc12 | 18 | 18 | [0.14967859 0.43906252 0.25351465 0.51328127] | [0.14802163 0.53437504 0.84946742 0.65937504] | 1H NMR | 400 MHz | DMSO-d6 | 9.91 (s, 1H), 7.33 (td, J = 7.6, 1.6 Hz, 1H), 7.09-7.00 (m, 2H), 6.97 (dd, J = 7.6, 1.4 Hz, 1H), 4.90 (t, J = 1.6 Hz, 1H), 3.15 (s, 3H), 2.57 (pd, J = 6.8, 1.6 Hz, 1H), 1.16 (dd, J = 6.8, 3.2 Hz, 6H) | null | [('s', [], '1H', 9.91, 9.91), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.09, 7.0), ('dd', ['7.6Hz', '1.4Hz'], '1H', 6.97, 6.97), ('t', ['1.6Hz'], '1H', 4.9, 4.9), ('s', [], '3H', 3.15, 3.15), ('pd', ['6.8Hz', '1.6Hz'], '1H', 2.57, 2.57), ('dd', ['6.8Hz', '3.2Hz'], '6H', 1.16, 1.16)] | 16 | 9 | 16 |
10.1002_anie.201906589 | CC(C)C1=CC2(C(=O)N1)C(=O)N(C)c1ccccc12 | 18 | 18 | [0.14967859 0.43906252 0.25351465 0.51328127] | [0.14802163 0.53437504 0.84946742 0.65937504] | 13C NMR | 101 MHz | DMSO-d6 | 175.75, 171.93, 153.68, 144.63, 128.85, 127.24, 122.87, 122.51, 108.91, 99.88, 63.35, 27.22, 26.44, 20.15, 19.86 | null | [(175.75, None, None), (171.93, None, None), (153.68, None, None), (144.63, None, None), (128.85, None, None), (127.24, None, None), (122.87, None, None), (122.51, None, None), (108.91, None, None), (99.88, None, None), (63.35, None, None), (27.22, None, None), (26.44, None, None), (20.15, None, None), (19.86, None, No... | 15 | 14 | 15 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(C3CCCC3)NC2=O)c2ccccc21 | 18 | 18 | [0.14967859 0.69921882 0.26069481 0.78515632] | [0.14857395 0.79335939 0.84946742 0.88437506] | 1H NMR | 400 MHz | DMSO-d6 | 9.88 (s, 1H), 7.33 (td, J = 7.6, 1.2 Hz, 1H), 7.04 (dd, J = 14.2, 7.6 Hz, 2H), 6.96 (d, J = 6.8 Hz, 1H), 4.94 (s, 1H), 3.14 (s, 3H), 2.73 (p, J = 7.6 Hz, 1H), 1.98-1.81 (m, 2H), 1.75-1.48 (m, 6H) | null | [('s', [], '1H', 9.88, 9.88), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.33, 7.33), ('dd', ['14.2Hz', '7.6Hz'], '2H', 7.04, 7.04), ('d', ['6.8Hz'], '1H', 6.96, 6.96), ('s', [], '1H', 4.94, 4.94), ('s', [], '3H', 3.14, 3.14), ('p', ['7.6Hz'], '1H', 2.73, 2.73), ('m', [], '2H', 1.98, 1.81), ('m', [], '6H', 1.75, 1.48)] | 18 | 10 | 18 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(C3CCCC3)NC2=O)c2ccccc21 | 18 | 18 | [0.14967859 0.69921882 0.26069481 0.78515632] | [0.14857395 0.79335939 0.84946742 0.88437506] | 13C NMR | 101 MHz | DMSO-d6 | 175.73, 171.97, 151.33, 144.62, 128.84, 127.28, 122.88, 122.52, 108.90, 100.28, 63.40, 38.21, 30.30, 29.80, 26.43, 24.64, 24.60 | null | [(175.73, None, None), (171.97, None, None), (151.33, None, None), (144.62, None, None), (128.84, None, None), (127.28, None, None), (122.88, None, None), (122.52, None, None), (108.9, None, None), (100.28, None, None), (63.4, None, None), (38.21, None, None), (30.3, None, None), (29.8, None, None), (26.43, None, None)... | 17 | 15 | 17 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(Cc3ccccc3)NC2=O)c2ccccc21 | 19 | 19 | [0.14967859 0.19960939 0.28775847 0.26953127] | [0.14802163 0.29296877 0.84836274 0.43671876] | 1H NMR | 400 MHz | DMSO-d6 | 9.96 (s, 1H), 7.40-7.33 (m, 4H), 7.33 (dd, J = 7.6, 1.2 Hz, 1H), 7.27 (tt, J = 5.6, 3.2 Hz, 1H), 7.08-7.01 (m, 2H), 6.98 (dd, J = 7.6, 1.2 Hz, 1H), 4.93 (d, J = 1.2 Hz, 1H), 3.68 (s, 2H), 3.14 (s, 3H) | null | [('s', [], '1H', 9.96, 9.96), ('m', [], '4H', 7.4, 7.33), ('dd', ['7.6Hz', '1.2Hz'], '1H', 7.33, 7.33), ('tt', ['5.6Hz', '3.2Hz'], '1H', 7.27, 7.27), ('m', [], '2H', 7.08, 7.01), ('dd', ['7.6Hz', '1.2Hz'], '1H', 6.98, 6.98), ('d', ['1.2Hz'], '1H', 4.93, 4.93), ('s', [], '2H', 3.68, 3.68), ('s', [], '3H', 3.14, 3.14)] | 16 | 11 | 16 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(Cc3ccccc3)NC2=O)c2ccccc21 | 19 | 19 | [0.14967859 0.19960939 0.28775847 0.26953127] | [0.14802163 0.29296877 0.84836274 0.43671876] | 13C NMR | 101 MHz | DMSO-d6 | 175.69, 171.84, 146.85, 144.79, 136.61, 129.02, 128.83, 128.53, 127.17, 126.75, 123.02, 122.66, 109.08, 103.85, 63.80, 33.97, 26.57 | null | [(175.69, None, None), (171.84, None, None), (146.85, None, None), (144.79, None, None), (136.61, None, None), (129.02, None, None), (128.83, None, None), (128.53, None, None), (127.17, None, None), (126.75, None, None), (123.02, None, None), (122.66, None, None), (109.08, None, None), (103.85, None, None), (63.8, None... | 19 | 17 | 17 |
10.1002_anie.201906589 | CN1C(=O)C2(C/C(=C\c3ccccc3)NC2=O)c2ccccc21 | 19 | 19 | [0.14967859 0.48125003 0.28720615 0.55312501] | [0.14802163 0.57109378 0.84946742 0.71562503] | 1H NMR | 400 MHz | DMSO-d6 | 10.83 (s, 1H), 7.40-7.30 (m, 2H), 7.28 (d, J = 6.4 Hz, 4H), 7.12 (ddd, J = 6.4, 5.6, 2.4 Hz, 1H), 7.08 (t, J = 7.2 Hz, 2H), 5.99 (t, J = 2.0 Hz, 1H), 3.46 (dd, J = 17.2, 2.0 Hz, 1H), 3.39 (dd, J = 17.2, 2.0 Hz, 1H), 3.15 (s, 3H) | null | [('s', [], '1H', 10.83, 10.83), ('m', [], '2H', 7.4, 7.3), ('d', ['6.4Hz'], '4H', 7.28, 7.28), ('ddd', ['6.4Hz', '5.6Hz', '2.4Hz'], '1H', 7.12, 7.12), ('t', ['7.2Hz'], '2H', 7.08, 7.08), ('t', ['2.0Hz'], '1H', 5.99, 5.99), ('dd', ['17.2Hz', '2.0Hz'], '1H', 3.46, 3.46), ('dd', ['17.2Hz', '2.0Hz'], '1H', 3.39, 3.39), ('s... | 16 | 11 | 16 |
10.1002_anie.201906589 | CN1C(=O)C2(C/C(=C\c3ccccc3)NC2=O)c2ccccc21 | 19 | 19 | [0.14967859 0.48125003 0.28720615 0.55312501] | [0.14802163 0.57109378 0.84946742 0.71562503] | 13C NMR | 101 MHz | DMSO-d6 | 174.32, 171.79, 144.36, 138.22, 136.38, 129.25, 129.06, 128.50, 127.20, 125.27, 122.93, 122.80, 108.80, 103.50, 57.48, 35.86, 26.42 | null | [(174.32, None, None), (171.79, None, None), (144.36, None, None), (138.22, None, None), (136.38, None, None), (129.25, None, None), (129.06, None, None), (128.5, None, None), (127.2, None, None), (125.27, None, None), (122.93, None, None), (122.8, None, None), (108.8, None, None), (103.5, None, None), (57.48, None, No... | 19 | 17 | 17 |
10.1002_anie.201906589 | O(CC)CC1NC(=O)C2(C3C(=CC=CC=3)N(C)C2=O)C=1 | 19 | 19 | [0.14967859 0.75859378 0.27671208 0.83671878] | [0.18778864 0.84843753 0.85388599 0.88437506] | 1H NMR | 400 MHz | DMSO-d6 | 10.01 (s, 1H), 7.35 (td, J = 7.6, 1.6 Hz, 1H), 7.10-7.02 (m, 2H), 6.99 (dd, J = 7.6, 1.6 Hz, 1H), 5.21 (d, J = 1.6 Hz, 1H), 4.19 (t, J = 1.2 Hz, 2H), 3.54 (q, J = 7.2 Hz, 2H), 3.16 (s, 3H), 1.17 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 10.01, 10.01), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.35, 7.35), ('m', [], '2H', 7.1, 7.02), ('dd', ['7.6Hz', '1.6Hz'], '1H', 6.99, 6.99), ('d', ['1.6Hz'], '1H', 5.21, 5.21), ('t', ['1.2Hz'], '2H', 4.19, 4.19), ('q', ['7.2Hz'], '2H', 3.54, 3.54), ('s', [], '3H', 3.16, 3.16), ('t', ['7.2Hz'], '3H', 1.17, 1.... | 16 | 10 | 16 |
10.1002_anie.201906589 | O(CC)CC1NC(=O)C2(C3C(=CC=CC=3)N(C)C2=O)C=1 | 19 | 19 | [0.14967859 0.75859378 0.27671208 0.83671878] | [0.18778864 0.84843753 0.85388599 0.88437506] | 13C NMR | 101 MHz | DMSO-d6 | 175.33, 171.46, 144.71, 144.62, 128.98, 126.76, 122.99, 122.58, 109.00, 104.79, 65.03, 64.55, 63.51, 26.49, 14.96 | null | [(175.33, None, None), (171.46, None, None), (144.71, None, None), (144.62, None, None), (128.98, None, None), (126.76, None, None), (122.99, None, None), (122.58, None, None), (109.0, None, None), (104.79, None, None), (65.03, None, None), (64.55, None, None), (63.51, None, None), (26.49, None, None), (14.96, None, No... | 15 | 15 | 15 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(Cn3cccc3)NC2=O)c2ccccc21 | 20 | 20 | [0.14995474 0.24062501 0.27974982 0.31953126] | [0.14912627 0.33046876 0.85167668 0.47187504] | 1H NMR | 400 MHz | DMSO-d6 | 10.10 (S, 1H), 7.34 (td, J = 7.6, 1.2 Hz, 1H), 7.08-7.01 (m, 2H), 6.97 (dd, J = 7.6, 1.2 Hz, 1H), 6.86 (t, J = 2.0 Hz, 2H), 6.05 (t, J = 2.0 Hz, 2H), 5.00 (d, J = 1.6 Hz, 1H), 4.85 (t, J = 1.6 Hz, 2H), 3.14 (s, 3H) | null | [('s', [], '1H', 10.1, 10.1), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.34, 7.34), ('m', [], '2H', 7.08, 7.01), ('dd', ['7.6Hz', '1.2Hz'], '1H', 6.97, 6.97), ('t', ['2.0Hz'], '2H', 6.86, 6.86), ('t', ['2.0Hz'], '2H', 6.05, 6.05), ('d', ['1.6Hz'], '1H', 5.0, 5.0), ('t', ['1.6Hz'], '2H', 4.85, 4.85), ('s', [], '3H', 3.14, 3.14)... | 15 | 10 | 15 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(Cn3cccc3)NC2=O)c2ccccc21 | 20 | 20 | [0.14995474 0.24062501 0.27974982 0.31953126] | [0.14912627 0.33046876 0.85167668 0.47187504] | 13C NMR | 101 MHz | DMSO-d6 | 175.34, 171.33, 144.78, 144.69, 129.04, 126.60, 122.91, 122.58, 121.10, 109.05, 107.99, 104.56, 63.48, 45.69, 26.49 | null | [(175.34, None, None), (171.33, None, None), (144.78, None, None), (144.69, None, None), (129.04, None, None), (126.6, None, None), (122.91, None, None), (122.58, None, None), (121.1, None, None), (109.05, None, None), (107.99, None, None), (104.56, None, None), (63.48, None, None), (45.69, None, None), (26.49, None, N... | 17 | 15 | 15 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(Cn3ccc4ccccc43)NC2=O)c2ccccc21 | 20 | 20 | [0.14940243 0.51562504 0.31123205 0.58906254] | [0.14802163 0.60781255 0.85057205 0.77031253] | 1H NMR | 400 MHz | DMSO-d6 | 10.14 (s, 1H), 7.58 (t, J = 7.6 Hz, 2H), 7.47 (d, J = 3.2 Hz, 1H), 7.32 (td, J = 7.6, 1.2 Hz, 1H), 7.16 (ddd, J = 8.4, 7.2, 1.2 Hz, 1H), 7.08-6.98 (m, 3H), 6.90 (dd, J = 7.6, 1.2 Hz, 1H), 6.50 (dd, J = 3.2, 0.8 Hz, 1H), 5.23-5.10 (m, 2H), 4.93 (d, J = 1.6 Hz, 1H), 3.12 (s, 3H) | null | [('s', [], '1H', 10.14, 10.14), ('t', ['7.6Hz'], '2H', 7.58, 7.58), ('d', ['3.2Hz'], '1H', 7.47, 7.47), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.32, 7.32), ('ddd', ['8.4Hz', '7.2Hz', '1.2Hz'], '1H', 7.16, 7.16), ('m', [], '3H', 7.08, 6.98), ('dd', ['7.6Hz', '1.2Hz'], '1H', 6.9, 6.9), ('dd', ['3.2Hz', '0.8Hz'], '1H', 6.5, 6.5... | 17 | 14 | 17 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(Cn3ccc4ccccc43)NC2=O)c2ccccc21 | 20 | 20 | [0.14940243 0.51562504 0.31123205 0.58906254] | [0.14802163 0.60781255 0.85057205 0.77031253] | 13C NMR | 101 MHz | DMSO-d6 | 175.36, 171.30, 144.68, 143.69, 135.85, 129.04, 128.26, 126.57, 122.83, 122.53, 121.19, 120.43, 119.31, 110.17, 109.04, 104.60, 101.12, 63.47, 43.08, 26.48 | null | [(175.36, None, None), (171.3, None, None), (144.68, None, None), (143.69, None, None), (135.85, None, None), (129.04, None, None), (128.26, None, None), (126.57, None, None), (122.83, None, None), (122.53, None, None), (121.19, None, None), (120.43, None, None), (119.31, None, None), (110.17, None, None), (109.04, Non... | 21 | 21 | 20 |
10.1002_anie.201906589 | CN1C(=O)C2(CC(=O)NC2=O)c2ccccc21 | 21 | 21 | [0.1502309 0.09277345 0.24743914 0.16816407] | [0.14857395 0.18164064 0.84891508 0.3980469 ] | 1H NMR | 400 MHz | DMSO-d6 | 11.85 (s, 1H), 7.53 (d, J = 7.2 Hz, 1H), 7.39 (td, J = 7.6, 1.2 Hz, 1H), 7.10 (t, J = 7.6 Hz, 2H), 3.16 (s, 3H), 3.16 (d, J = 18.0 Hz, 1H), 3.01 (d, J = 18.0 Hz, 1H) | null | [('s', [], '1H', 11.85, 11.85), ('d', ['7.2Hz'], '1H', 7.53, 7.53), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.39, 7.39), ('t', ['7.6Hz'], '2H', 7.1, 7.1), ('s', [], '3H', 3.16, 3.16), ('d', ['18.0Hz'], '1H', 3.16, 3.16), ('d', ['18.0Hz'], '1H', 3.01, 3.01)] | 10 | 7 | 10 |
10.1002_anie.201906589 | CN1C(=O)C2(CC(=O)NC2=O)c2ccccc21 | 21 | 21 | [0.1502309 0.09277345 0.24743914 0.16816407] | [0.14857395 0.18164064 0.84891508 0.3980469 ] | 13C NMR | 101 MHz | DMSO-d6 | 176.55, 174.84, 173.32, 144.50, 129.45, 127.19, 123.77, 122.96, 109.03, 57.83, 39.20, 26.59 | null | [(176.55, None, None), (174.84, None, None), (173.32, None, None), (144.5, None, None), (129.45, None, None), (127.19, None, None), (123.77, None, None), (122.96, None, None), (109.03, None, None), (57.83, None, None), (39.2, None, None), (26.59, None, None)] | 12 | 12 | 12 |
10.1002_anie.201906589 | CC1=C(C)C2(C(=O)N1)C(=O)N(C)c1ccccc12 | 22 | 22 | [0.14967859 0.46601563 0.23584043 0.53554689] | [0.14857395 0.55234377 0.85001971 0.67890629] | 1H NMR | 400 MHz | CDCl3 | 7.33 (td, J = 7.6, 1.6 Hz, 1H), 7.18 (s, 1H), 7.06 (td, J = 7.6, 1.2Hz, 1H), 7.02 (dd, J = 7.6, 1.6 Hz, 1H), 6.89 (d, J = 7.6 Hz, 1H), 3.26 (s, 3H), 2.00 (d, J = 1.2 Hz, 3H), 1.42 (d, J = 1.2 Hz, 3H) | null | [('td', ['7.6Hz', '1.6Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 7.18, 7.18), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.06, 7.06), ('dd', ['7.6Hz', '1.6Hz'], '1H', 7.02, 7.02), ('d', ['7.6Hz'], '1H', 6.89, 6.89), ('s', [], '3H', 3.26, 3.26), ('d', ['1.2Hz'], '3H', 2.0, 2.0), ('d', ['1.2Hz'], '3H', 1.42, 1.42)] | 14 | 8 | 14 |
10.1002_anie.201906589 | CC1=C(C)C2(C(=O)N1)C(=O)N(C)c1ccccc12 | 22 | 22 | [0.14967859 0.46601563 0.23584043 0.53554689] | [0.14857395 0.55234377 0.85001971 0.67890629] | 13C NMR | 125 MHz | DMSO-d6 | 174.65, 171.79, 145.03, 135.74, 129.00, 126.54, 122.89, 122.71, 109.47, 108.99, 66.48, 26.46, 10.82, 8.71 | null | [(174.65, None, None), (171.79, None, None), (145.03, None, None), (135.74, None, None), (129.0, None, None), (126.54, None, None), (122.89, None, None), (122.71, None, None), (109.47, None, None), (108.99, None, None), (66.48, None, None), (26.46, None, None), (10.82, None, None), (8.71, None, None)] | 14 | 14 | 14 |
10.1002_anie.201906589 | CN1C(=O)C2(C(=O)NC3=C2CCCC3)c2ccccc21 | 22 | 22 | [0.14967859 0.72109376 0.25406699 0.80000004] | [0.14802163 0.81171879 0.85057205 0.88359378] | 1H NMR | 400 MHz | CDCl3 | 7.98 (s, 1H), 7.31 (td, J = 7.6, 1.6 Hz, 1H), 7.10-6.96 (m, 2H), 6.87 (d, J = 7.8 Hz, 1H), 3.25 (s, 3H), 2.42-2.15 (m, 2H), 1.84-1.65 (m, 4H), 1.61 (m, 2H) | null | [('s', [], '1H', 7.98, 7.98), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 7.1, 6.96), ('d', ['7.8Hz'], '1H', 6.87, 6.87), ('s', [], '3H', 3.25, 3.25), ('m', [], '2H', 2.42, 2.15), ('m', [], '4H', 1.84, 1.65), ('m', [], '2H', 1.61, 1.61)] | 16 | 10 | 16 |
10.1002_anie.201906589 | CN1C(=O)C2(C(=O)NC3=C2CCCC3)c2ccccc21 | 22 | 22 | [0.14967859 0.72109376 0.25406699 0.80000004] | [0.14802163 0.81171879 0.85057205 0.88359378] | 13C NMR | 101 MHz | CDCl3 | 176.48, 172.18, 145.06, 139.20, 129.02, 126.27, 123.29, 122.97, 114.36, 108.62, 65.64, 26.74, 22.27, 22.18, 21.97, 20.26 | null | [(176.48, None, None), (172.18, None, None), (145.06, None, None), (139.2, None, None), (129.02, None, None), (126.27, None, None), (123.29, None, None), (122.97, None, None), (114.36, None, None), (108.62, None, None), (65.64, None, None), (26.74, None, None), (22.27, None, None), (22.18, None, None), (21.97, None, No... | 16 | 16 | 16 |
10.1002_anie.201906589 | c1(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)ccccc1 | 23 | 23 | [0.14995474 0.20195314 0.25213385 0.27148439] | [0.14857395 0.29257815 0.85057205 0.43554691] | 1H NMR | 500 MHz | DMSO-d6 | 10.62 (s, 1H), 7.76-7.73 (m, 2H), 7.50-7.42 (m, 3H), 7.38 (td, J = 7.6, 1.6 Hz, 1H), 7.12 (d, J = 7.6 Hz, 1H), 7.10-7.07 (m, 1H), 7.05 (t, J = 7.2 Hz, 1H), 5.87 (d, J = 1.6 Hz, 1H), 3.20 (s, 3H) | null | [('s', [], '1H', 10.62, 10.62), ('m', [], '2H', 7.76, 7.73), ('m', [], '3H', 7.5, 7.42), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.38, 7.38), ('d', ['7.6Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 7.1, 7.07), ('t', ['7.2Hz'], '1H', 7.05, 7.05), ('d', ['1.6Hz'], '1H', 5.87, 5.87), ('s', [], '3H', 3.2, 3.2)] | 14 | 10 | 14 |
10.1002_anie.201906589 | c1(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)ccccc1 | 23 | 23 | [0.14995474 0.20195314 0.25213385 0.27148439] | [0.14857395 0.29257815 0.85057205 0.43554691] | 13C NMR | 126 MHz | DMSO-d6 | 175.85, 171.58, 145.15, 144.72, 129.52, 129.18, 129.15, 128.83, 126.99, 125.17, 123.40, 122.77, 109.14, 102.91, 64.15, 26.60 | null | [(175.85, None, None), (171.58, None, None), (145.15, None, None), (144.72, None, None), (129.52, None, None), (129.18, None, None), (129.15, None, None), (128.83, None, None), (126.99, None, None), (125.17, None, None), (123.4, None, None), (122.77, None, None), (109.14, None, None), (102.91, None, None), (64.15, None... | 18 | 16 | 16 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(c3ccccc3F)NC2=O)c2ccccc21 | 23 | 23 | [0.14940243 0.47695314 0.26097098 0.55039065] | [0.14802163 0.57109378 0.85167668 0.75156256] | 1H NMR | 400 MHz | DMSO-d6 | 10.56 (s, 1H), 7.75 (td, J = 7.6, 1.6 Hz, 1H), 7.50 (tdd, J = 7.2, 5.2, 1.7 Hz, 1H), 7.40-7.35 (m, 2H), 7.33 (d, J = 6.8 Hz, 1H), 7.14-7.08 (m, 2H), 7.06 (t, J = 7.2 Hz, 1H), 5.79 (t, J = 2.0 Hz, 1H), 3.20 (s, 3H) | null | [('s', [], '1H', 10.56, 10.56), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.75, 7.75), ('tdd', ['7.2Hz', '5.2Hz', '1.7Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.4, 7.35), ('d', ['6.8Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.14, 7.08), ('t', ['7.2Hz'], '1H', 7.06, 7.06), ('t', ['2.0Hz'], '1H', 5.79, 5.79), ('s', [], '3H', 3.2, 3.... | 13 | 11 | 13 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(c3ccccc3F)NC2=O)c2ccccc21 | 23 | 23 | [0.14940243 0.47695314 0.26097098 0.55039065] | [0.14802163 0.57109378 0.85167668 0.75156256] | 13C NMR | 101 MHz | DMSO-d6 | 175.22 , 171.23 , 159.83 (d, J = 251.9 Hz), 144.77 , 139.69 , 131.23 (d, J = 8.9 Hz), 129.19 , 127.86 , 126.69 , 124.83 (d, J = 3.5 Hz), 123.30 , 122.72 , 117.28 (d, J = 11.1 Hz), 116.39 (d, J = 21.7 Hz), 109.13 , 107.87 (d, J = 12.9 Hz), 64.22 , 26.61 | null | [(175.22, None, None), (171.23, None, None), (159.83, 'd', 251.9), (144.77, None, None), (139.69, None, None), (131.23, 'd', 8.9), (129.19, None, None), (127.86, None, None), (126.69, None, None), (124.83, 'd', 3.5), (123.3, None, None), (122.72, None, None), (117.28, 'd', 11.1), (116.39, 'd', 21.7), (109.13, None, Non... | 18 | 18 | 18 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(c3ccccc3F)NC2=O)c2ccccc21 | 23 | 23 | [0.14940243 0.47695314 0.26097098 0.55039065] | [0.14802163 0.57109378 0.85167668 0.75156256] | 19F NMR | 471 MHz | CDCl3 | -113.27 | null | [(-113.27, None, None)] | 1 | 1 | 1 |
10.1002_anie.201906589 | O(c1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1)C | 24 | 24 | [0.14940243 0.08828126 0.29852869 0.17031251] | [0.14802163 0.18212892 0.84836274 0.30703126] | 1H NMR | 400 MHz | DMSO-d6 | 10.61 (s, 1H), 7.40-7.35 (m, 2H), 7.35-7.30 (m, 2H), 7.14-7.02 (m, 3H), 7.00 (ddd, J = 8.0, 2.4, 1.2 Hz, 1H), 5.90 (d, J = 2.0 Hz, 1H), 3.81 (s, 3H), 3.20 (s, 3H) | null | [('s', [], '1H', 10.61, 10.61), ('m', [], '2H', 7.4, 7.35), ('m', [], '2H', 7.35, 7.3), ('m', [], '3H', 7.14, 7.02), ('ddd', ['8.0Hz', '2.4Hz', '1.2Hz'], '1H', 7.0, 7.0), ('d', ['2.0Hz'], '1H', 5.9, 5.9), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.2, 3.2)] | 16 | 12 | 16 |
10.1002_anie.201906589 | O(c1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1)C | 24 | 24 | [0.14940243 0.08828126 0.29852869 0.17031251] | [0.14802163 0.18212892 0.84836274 0.30703126] | 13C NMR | 101 MHz | DMSO-d6 | 175.71, 171.50, 159.53, 145.01, 144.67, 130.43, 129.87, 129.13, 126.92, 123.37, 122.72, 117.49, 115.36, 110.41, 109.08, 103.26, 64.12, 55.27, 26.56 | null | [(175.71, None, None), (171.5, None, None), (159.53, None, None), (145.01, None, None), (144.67, None, None), (130.43, None, None), (129.87, None, None), (129.13, None, None), (126.92, None, None), (123.37, None, None), (122.72, None, None), (117.49, None, None), (115.36, None, None), (110.41, None, None), (109.08, Non... | 19 | 19 | 19 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(c3cccc(F)c3)NC2=O)c2ccccc21 | 24 | 24 | [0.14967859 0.34843753 0.28416839 0.42343752] | [0.14802163 0.44140629 0.85057205 0.6039063 ] | 1H NMR | 400 MHz | DMSO-d6 | 10.66 (s, 1H), 7.68-7.58 (m, 2H), 7.52 (td, J = 8.0, 6.0 Hz, 1H), 7.38 (td, J = 7.6, 1.6 Hz, 1H), 7.28 (td, J = 8.4, 2.4 Hz, 1H), 7.16-6.99 (m, 3H), 5.99 (s, 1H), 3.20 (s, 3H) | null | [('s', [], '1H', 10.66, 10.66), ('m', [], '2H', 7.68, 7.58), ('td', ['8.0Hz', '6.0Hz'], '1H', 7.52, 7.52), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.38, 7.38), ('td', ['8.4Hz', '2.4Hz'], '1H', 7.28, 7.28), ('m', [], '3H', 7.16, 6.99), ('s', [], '1H', 5.99, 5.99), ('s', [], '3H', 3.2, 3.2)] | 13 | 11 | 13 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(c3cccc(F)c3)NC2=O)c2ccccc21 | 24 | 24 | [0.14967859 0.34843753 0.28416839 0.42343752] | [0.14802163 0.44140629 0.85057205 0.6039063 ] | 13C NMR | 101 MHz | DMSO-d6 | 175.65, 171.34, 162.39 (d, J = 243.6 Hz), 144.70, 144.07 (d, J = 2.9 Hz), 131.43 (d, J = 8.4 Hz), 130.94 (d, J = 8.6 Hz), 129.26, 126.72, 123.46, 122.81, 121.35, 116.24 (d, J = 21.3 Hz), 112.04 (d, J = 23.5 Hz), 109.18, 104.48, 64.17, 26.62 | null | [(175.65, None, None), (171.34, None, None), (162.39, 'd', 243.6), (144.7, None, None), (144.07, 'd', 2.9), (131.43, 'd', 8.4), (130.94, 'd', 8.6), (129.26, None, None), (126.72, None, None), (123.46, None, None), (122.81, None, None), (121.35, None, None), (116.24, 'd', 21.3), (112.04, 'd', 23.5), (109.18, None, None)... | 18 | 18 | 18 |
10.1002_anie.201906589 | CN1C(=O)C2(C=C(c3cccc(F)c3)NC2=O)c2ccccc21 | 24 | 24 | [0.14967859 0.34843753 0.28416839 0.42343752] | [0.14802163 0.44140629 0.85057205 0.6039063 ] | 19F NMR | 471 MHz | CDCl3 | -111.54 | null | [(-111.54, None, None)] | 1 | 1 | 1 |
10.1002_anie.201906589 | Cc1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1 | 24 | 24 | [0.14940243 0.64570317 0.28389222 0.71835943] | [0.14802163 0.73750004 0.85057205 0.88437506] | 1H NMR | 400 MHz | DMSO-d6 | 10.55 (s, 1H), 7.58 (s, 1H), 7.52 (d, J = 7.6 Hz, 1H), 7.43-7.31 (m, 2H), 7.25 (d, J = 7.6 Hz, 1H), 7.11 (d, J = 7.6 Hz, 1H), 7.09-7.02 (m, 2H), 5.81 (d, J = 1.6Hz, 1H), 3.19 (s, 3H), 2.35 (s, 3H) | null | [('s', [], '1H', 10.55, 10.55), ('s', [], '1H', 7.58, 7.58), ('d', ['7.6Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.43, 7.31), ('d', ['7.6Hz'], '1H', 7.25, 7.25), ('d', ['7.6Hz'], '1H', 7.11, 7.11), ('m', [], '2H', 7.09, 7.02), ('d', ['1.6Hz'], '1H', 5.81, 5.81), ('s', [], '3H', 3.19, 3.19), ('s', [], '3H', 2.35, 2.35)] | 16 | 12 | 16 |
10.1002_anie.201906589 | Cc1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1 | 24 | 24 | [0.14940243 0.64570317 0.28389222 0.71835943] | [0.14802163 0.73750004 0.85057205 0.88437506] | 13C NMR | 101 MHz | DMSO-d6 | 175.76, 171.57, 145.25, 144.69, 138.03, 130.11, 129.12, 129.08, 128.67, 127.01, 125.75, 123.32, 122.72, 122.34, 109.10, 102.67, 64.12, 26.58, 20.98 | null | [(175.76, None, None), (171.57, None, None), (145.25, None, None), (144.69, None, None), (138.03, None, None), (130.11, None, None), (129.12, None, None), (129.08, None, None), (128.67, None, None), (127.01, None, None), (125.75, None, None), (123.32, None, None), (122.72, None, None), (122.34, None, None), (109.1, Non... | 19 | 19 | 19 |
10.1002_anie.201906589 | C(c1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1)(F)(F)F | 25 | 25 | [0.14995474 0.16171875 0.29631941 0.23730471] | [0.14802163 0.25585939 0.85057205 0.41835939] | 1H NMR | 400 MHz | DMSO-d6 | 10.78 (s, 1H), 8.13 (s, 1H), 8.06 (d, J = 7.6 Hz, 1H), 7.80 (d, J = 7.6 Hz, 1H), 7.72 (t, J = 7.6 Hz, 1H), 7.39 (td, J = 7.6, 1.2 Hz, 1H), 7.15-7.09 (m, 2H), 7.06 (t, J = 7.6 Hz, 1H), 6.11 (s, 1H), 3.21 (s, 3H) | null | [('s', [], '1H', 10.78, 10.78), ('s', [], '1H', 8.13, 8.13), ('d', ['7.6Hz'], '1H', 8.06, 8.06), ('d', ['7.6Hz'], '1H', 7.8, 7.8), ('t', ['7.6Hz'], '1H', 7.72, 7.72), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.15, 7.09), ('t', ['7.6Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 6.11, 6.11), ('s', [], '3H... | 13 | 11 | 13 |
10.1002_anie.201906589 | C(c1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1)(F)(F)F | 25 | 25 | [0.14995474 0.16171875 0.29631941 0.23730471] | [0.14802163 0.25585939 0.85057205 0.41835939] | 13C NMR | 101 MHz | DMSO-d6 | 175.73, 171.36, 144.75, 143.93, 130.20, 130.08, 129.86 (q, J = 32.0 Hz), 129.37, 129.17, 126.70, 126.00 (q, J = 3.3 Hz), 124.05 (q, J = 272.7 Hz), 123.56, 122.90, 121.89 (q, J = 3.3 Hz), 109.26, 105.09, 64.27, 26.69 | null | [(175.73, None, None), (171.36, None, None), (144.75, None, None), (143.93, None, None), (130.2, None, None), (130.08, None, None), (129.86, 'q', 32.0), (129.37, None, None), (129.17, None, None), (126.7, None, None), (126.0, 'q', 3.3), (124.05, 'q', 272.7), (123.56, None, None), (122.9, None, None), (121.89, 'q', 3.3)... | 19 | 19 | 19 |
10.1002_anie.201906589 | C(c1cccc(C2=CC3(C(=O)N2)C(=O)N(C)c2ccccc23)c1)(F)(F)F | 25 | 25 | [0.14995474 0.16171875 0.29631941 0.23730471] | [0.14802163 0.25585939 0.85057205 0.41835939] | 19F NMR | 471 MHz | DMSO-d6 | -61.20 | null | [(-61.2, None, None)] | 3 | 1 | 1 |
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