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_ja1000642 | Cc1ccccc1C(=CB1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1 | 5 | 5 | [0.40408484 0.59453128 0.59424244 0.69140632] | [0.14206539 0.72226568 0.85792021 0.88437506] | 1H NMR | not_known | CDCl3 | 1.36 (s, 12H), 2.29 (s, 3H), 6.22 (s, 1H), 6.31 (d, J = 7.5 Hz, 2H), 6.82 (br s, 2H), 7.00 (d, J = 8.0 Hz, 2H), 7.09-7.19 (m, 6H) | null | [('s', [], '12H', 1.36, 1.36), ('s', [], '3H', 2.29, 2.29), ('s', [], '1H', 6.22, 6.22), ('d', ['7.5Hz'], '2H', 6.31, 6.31), ('brs', [], '2H', 6.82, 6.82), ('d', ['8.0Hz'], '2H', 7.0, 7.0), ('m', [], '6H', 7.19, 7.09)] | 28 | 11 | 28 |
10.1021_ja1000642 | Cc1ccccc1C(=CB1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1 | 5 | 5 | [0.40408484 0.59453128 0.59424244 0.69140632] | [0.14206539 0.72226568 0.85792021 0.88437506] | 13C NMR | not_known | CDCl3 | 20.8, 25.4, 84.8, 106.0, 117.7, 120.6, 126.4, 127.3, 128.1, 128.6, 130.1, 134.8, 137.0, 142.2, 147.0 | null | [(20.8, None, None), (25.4, None, None), (84.8, None, None), (106.0, None, None), (117.7, None, None), (120.6, None, None), (126.4, None, None), (127.3, None, None), (128.1, None, None), (128.6, None, None), (130.1, None, None), (134.8, None, None), (137.0, None, None), (142.2, None, None), (147.0, None, None)] | 25 | 17 | 15 |
10.1021_ja1000642 | Cc1ccccc1C(=CB1Nc2cccc3cccc(c23)N1)B1OC(C)(C)C(C)(C)O1 | 5 | 5 | [0.40408484 0.59453128 0.59424244 0.69140632] | [0.14206539 0.72226568 0.85792021 0.88437506] | 11B NMR | not_known | CDCl3 | 30.2 | null | [(30.2, None, None)] | 2 | 2 | 1 |
10.1021_ja1000642 | O(c1ccc(/C(=C/B2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1)C | 6 | 6 | [0.37976236 0.14316407 0.61967045 0.24472658] | [0.14151261 0.27070313 0.85792021 0.43632815] | 1H NMR | not_known | CDCl3 | 1.40 (s, 12H), 3.83 (s, 3H), 6.30 (d, J = 7.0 Hz, 2H), 6.43 (s, 1H), 6.56 (br s, 2H), 6.88 (dd, J = 7.0, 2.0 Hz, 2H), 7.00 (d, J = 8.0 Hz, 2H), 7.10 (dd, J = 8.0, 7.0 Hz, 2H), 7.39 (dd, J = 7.0, 2.0 Hz, 2H) | null | [('s', [], '12H', 1.4, 1.4), ('s', [], '3H', 3.83, 3.83), ('d', ['7.0Hz'], '2H', 6.3, 6.3), ('s', [], '1H', 6.43, 6.43), ('brs', [], '2H', 6.56, 6.56), ('dd', ['7.0Hz', '2.0Hz'], '2H', 6.88, 6.88), ('d', ['8.0Hz'], '2H', 7.0, 7.0), ('dd', ['8.0Hz', '7.0Hz'], '2H', 7.1, 7.1), ('dd', ['7.0Hz', '2.0Hz'], '2H', 7.39, 7.39)... | 28 | 9 | 28 |
10.1021_ja1000642 | O(c1ccc(/C(=C/B2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1)C | 6 | 6 | [0.37976236 0.14316407 0.61967045 0.24472658] | [0.14151261 0.27070313 0.85792021 0.43632815] | 13C NMR | not_known | CDCl3 | 25.5, 55.8, 84.9, 106.0, 114.2, 117.7, 120.5, 128.1, 128.6, 136.9, 137.3, 142.1, 159.7 | null | [(25.5, None, None), (55.8, None, None), (84.9, None, None), (106.0, None, None), (114.2, None, None), (117.7, None, None), (120.5, None, None), (128.1, None, None), (128.6, None, None), (136.9, None, None), (137.3, None, None), (142.1, None, None), (159.7, None, None)] | 25 | 15 | 13 |
10.1021_ja1000642 | O(c1ccc(/C(=C/B2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1)C | 6 | 6 | [0.37976236 0.14316407 0.61967045 0.24472658] | [0.14151261 0.27070313 0.85792021 0.43632815] | 11B NMR | not_known | CDCl3 | 31.2 | null | [(31.2, None, None)] | 2 | 2 | 1 |
10.1021_ja1000642 | C(c1ccc(/C(=C/B2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1)(OCC)=O | 6 | 6 | [0.37257619 0.46171878 0.62464553 0.56640629] | [0.14151261 0.59218751 0.85792021 0.77812503] | 1H NMR | not_known | CDCl3 | 1.39 (s, 12H), 1.40 (t, J = 6.8 Hz, 3H), 4.38 (q, J = 7.2 Hz, 2H), 6.31 (dd, J = 7.2, 0.8 Hz, 2H), 6.55 (s, 1H), 6.62 (br s, 2H), 7.01 (dd, J = 8.4, 0.8 Hz, 2H), 7.11 (dd, J = 8.4, 7.2 Hz, 2H), 7.46-7.49 (m, 2H), 8.00-8.03 (m, 2H) | null | [('s', [], '12H', 1.39, 1.39), ('t', ['6.8Hz'], '3H', 1.4, 1.4), ('q', ['7.2Hz'], '2H', 4.38, 4.38), ('dd', ['7.2Hz', '0.8Hz'], '2H', 6.31, 6.31), ('s', [], '1H', 6.55, 6.55), ('brs', [], '2H', 6.62, 6.62), ('dd', ['8.4Hz', '0.8Hz'], '2H', 7.01, 7.01), ('dd', ['8.4Hz', '7.2Hz'], '2H', 7.11, 7.11), ('m', [], '2H', 7.49,... | 30 | 10 | 30 |
10.1021_ja1000642 | C(c1ccc(/C(=C/B2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1)(OCC)=O | 6 | 6 | [0.37257619 0.46171878 0.62464553 0.56640629] | [0.14151261 0.59218751 0.85792021 0.77812503] | 13C NMR | not_known | CDCl3 | 14.8, 25.4, 61.4, 85.1, 106.1, 117.9, 120.6, 127.5, 128.1, 129.6, 130.0, 136.9, 141.9, 142.3, 149.6, 167.0 | null | [(14.8, None, None), (25.4, None, None), (61.4, None, None), (85.1, None, None), (106.1, None, None), (117.9, None, None), (120.6, None, None), (127.5, None, None), (128.1, None, None), (129.6, None, None), (130.0, None, None), (136.9, None, None), (141.9, None, None), (142.3, None, None), (149.6, None, None), (167.0, ... | 27 | 17 | 16 |
10.1021_ja1000642 | C(c1ccc(/C(=C/B2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1)(OCC)=O | 6 | 6 | [0.37257619 0.46171878 0.62464553 0.56640629] | [0.14151261 0.59218751 0.85792021 0.77812503] | 11B NMR | not_known | CDCl3 | 31.4 | null | [(31.4, None, None)] | 2 | 2 | 1 |
10.1021_ja1000642 | CC(=O)c1ccc(C(=CB2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1 | 7 | 7 | [0.38529019 0.12363282 0.61524817 0.24140626] | [0.14095983 0.25000002 0.85957857 0.41601566] | 1H NMR | not_known | CDCl3 | 1.40 (s, 12H), 2.60 (s, 3H), 6.31 (dd, J = 7.6, 0.8 Hz, 2H), 6.56 (s, 1H), 6.64 (br s, 2H), 7.02 (dd, J = 8.4, 0.8 Hz, 2H), 7.11 (dd, J = 8.4, 7.6 Hz, 2H), 7.49-7.51 (m, 2H), 7.92-7.94 (m, 2H) | null | [('s', [], '12H', 1.4, 1.4), ('s', [], '3H', 2.6, 2.6), ('dd', ['7.6Hz', '0.8Hz'], '2H', 6.31, 6.31), ('s', [], '1H', 6.56, 6.56), ('brs', [], '2H', 6.64, 6.64), ('dd', ['8.4Hz', '0.8Hz'], '2H', 7.02, 7.02), ('dd', ['8.4Hz', '7.6Hz'], '2H', 7.11, 7.11), ('m', [], '2H', 7.51, 7.49), ('m', [], '2H', 7.94, 7.92)] | 28 | 9 | 28 |
10.1021_ja1000642 | CC(=O)c1ccc(C(=CB2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1 | 7 | 7 | [0.38529019 0.12363282 0.61524817 0.24140626] | [0.14095983 0.25000002 0.85957857 0.41601566] | 13C NMR | not_known | CDCl3 | 25.4, 27.1, 85.2, 106.1, 117.9, 120.6, 127.7, 128.1, 128.9, 136.2, 136.9, 141.9, 149.9, 198.3 | null | [(25.4, None, None), (27.1, None, None), (85.2, None, None), (106.1, None, None), (117.9, None, None), (120.6, None, None), (127.7, None, None), (128.1, None, None), (128.9, None, None), (136.2, None, None), (136.9, None, None), (141.9, None, None), (149.9, None, None), (198.3, None, None)] | 26 | 16 | 14 |
10.1021_ja1000642 | CC(=O)c1ccc(C(=CB2Nc3cccc4cccc(c34)N2)B2OC(C)(C)C(C)(C)O2)cc1 | 7 | 7 | [0.38529019 0.12363282 0.61524817 0.24140626] | [0.14095983 0.25000002 0.85957857 0.41601566] | 11B NMR | not_known | CDCl3 | 30.5 | null | [(30.5, None, None)] | 2 | 2 | 1 |
10.1021_ja1000642 | CC1(C)OB(C(=CB2Nc3cccc4cccc(c34)N2)c2ccc(Br)cc2)OC1(C)C | 7 | 7 | [0.38805411 0.44296877 0.61082594 0.54375003] | [0.14151261 0.54921876 0.85792021 0.71484382] | 1H NMR | not_known | CDCl3 | 1.39 (s, 12H), 6.31 (d, J = 7.5 Hz, 2H), 6.47 (s, 1H), 6.59 (br s, 2H), 7.02 (d, J = 8.5 Hz, 2H), 7.11 (dd, J = 8.5, 7.5 Hz, 2H), 7.30 (d, J = 8.5 Hz, 2H), 7.47 (d, J = 8.5 Hz, 2H) | null | [('s', [], '12H', 1.39, 1.39), ('d', ['7.5Hz'], '2H', 6.31, 6.31), ('s', [], '1H', 6.47, 6.47), ('brs', [], '2H', 6.59, 6.59), ('d', ['8.5Hz'], '2H', 7.02, 7.02), ('dd', ['8.5Hz', '7.5Hz'], '2H', 7.11, 7.11), ('d', ['8.5Hz'], '2H', 7.3, 7.3), ('d', ['8.5Hz'], '2H', 7.47, 7.47)] | 25 | 8 | 25 |
10.1021_ja1000642 | CC1(C)OB(C(=CB2Nc3cccc4cccc(c34)N2)c2ccc(Br)cc2)OC1(C)C | 7 | 7 | [0.38805411 0.44296877 0.61082594 0.54375003] | [0.14151261 0.54921876 0.85792021 0.71484382] | 13C NMR | not_known | CDCl3 | 25.4, 85.1, 106.1, 117.9, 120.5, 121.9, 128.1, 129.2, 131.8, 136.9, 141.9, 144.0 | null | [(25.4, None, None), (85.1, None, None), (106.1, None, None), (117.9, None, None), (120.5, None, None), (121.9, None, None), (128.1, None, None), (129.2, None, None), (131.8, None, None), (136.9, None, None), (141.9, None, None), (144.0, None, None)] | 24 | 14 | 12 |
10.1021_ja1000642 | CC1(C)OB(C(=CB2Nc3cccc4cccc(c34)N2)c2ccc(Br)cc2)OC1(C)C | 7 | 7 | [0.38805411 0.44296877 0.61082594 0.54375003] | [0.14151261 0.54921876 0.85792021 0.71484382] | 11B NMR | not_known | CDCl3 | 31.0 | null | [(31.0, None, None)] | 2 | 2 | 1 |
10.1021_ja1000642 | CC1(C)OB(C(=CB2Nc3cccc4cccc(c34)N2)c2cccc(Br)c2)OC1(C)C | 7 | 8 | [0.40408484 0.74375006 0.59313683 0.86250004] | [0.14261818 0.12324219 0.85792021 0.30800783] | 1H NMR | not_known | CDCl3 | 1.40 (s, 12H), 6.31 (d, J = 7.5 Hz, 2H), 6.48 (s, 1H), 6.60 (br s, 2H), 7.01 (d, J = 8.0 Hz, 2H), 7.11 (dd, J = 8.0, 7.5 Hz, 2H), 7.20 (t, J = 8.0 Hz, 1H), 7.33 (d, J = 8.0 Hz, 1H), 7.40 (d, J = 8.0 Hz, 1H), 7.58 (t, J = 2.0 Hz, 1H) | null | [('s', [], '12H', 1.4, 1.4), ('d', ['7.5Hz'], '2H', 6.31, 6.31), ('s', [], '1H', 6.48, 6.48), ('brs', [], '2H', 6.6, 6.6), ('d', ['8.0Hz'], '2H', 7.01, 7.01), ('dd', ['8.0Hz', '7.5Hz'], '2H', 7.11, 7.11), ('t', ['8.0Hz'], '1H', 7.2, 7.2), ('d', ['8.0Hz'], '1H', 7.33, 7.33), ('d', ['8.0Hz'], '1H', 7.4, 7.4), ('t', ['2.0... | 25 | 10 | 25 |
10.1021_ja1000642 | CC1(C)OB(C(=CB2Nc3cccc4cccc(c34)N2)c2cccc(Br)c2)OC1(C)C | 7 | 8 | [0.40408484 0.74375006 0.59313683 0.86250004] | [0.14261818 0.12324219 0.85792021 0.30800783] | 13C NMR | not_known | CDCl3 | 25.4, 85.1, 106.1, 117.9, 120.6, 122.9, 126.2, 128.1, 130.5, 130.6, 136.9, 141.9, 147.2 | null | [(25.4, None, None), (85.1, None, None), (106.1, None, None), (117.9, None, None), (120.6, None, None), (122.9, None, None), (126.2, None, None), (128.1, None, None), (130.5, None, None), (130.6, None, None), (136.9, None, None), (141.9, None, None), (147.2, None, None)] | 24 | 16 | 13 |
10.1021_ja1000642 | CC1(C)OB(C(=CB2Nc3cccc4cccc(c34)N2)c2cccc(Br)c2)OC1(C)C | 7 | 8 | [0.40408484 0.74375006 0.59313683 0.86250004] | [0.14261818 0.12324219 0.85792021 0.30800783] | 11B NMR | not_known | CDCl3 | 31.1 | null | [(31.1, None, None)] | 2 | 2 | 1 |
10.1021_jacs.0c01114 | BrCC1C=CC(C[N+]2C=CC(C3=NN=C(C4C=C[N+](CC5C=CC(CBr)=CC=5)=CC=4)N=N3)=CC=2)=CC=1.[P-](F)(F)(F)(F)(F)F | 3 | 3 | [0.61528393 0.16484376 0.84504885 0.24335938] | [0.14691699 0.30781251 0.84946742 0.89921878] | 1H NMR | 500 MHz | CD3CN | 9.17 (d, J = 6.46 Hz, 4H), 9.10 (d, J = 6.46 Hz, 4H), 7.60 (d, J = 8.02 Hz, 4H), 7.55 (d, J = 8.02 Hz, 4H), 5.91 (s, 4H), 4.65 (s, 4H) | null | [('d', ['6.46Hz'], '4H', 9.17, 9.17), ('d', ['6.46Hz'], '4H', 9.1, 9.1), ('d', ['8.02Hz'], '4H', 7.6, 7.6), ('d', ['8.02Hz'], '4H', 7.55, 7.55), ('s', [], '4H', 5.91, 5.91), ('s', [], '4H', 4.65, 4.65)] | 24 | 6 | 24 |
10.1021_jacs.0c01114 | BrCC1C=CC(C[N+]2C=CC(C3=NN=C(C4C=C[N+](CC5C=CC(CBr)=CC=5)=CC=4)N=N3)=CC=2)=CC=1.[P-](F)(F)(F)(F)(F)F | 3 | 3 | [0.61528393 0.16484376 0.84504885 0.24335938] | [0.14691699 0.30781251 0.84946742 0.89921878] | 13C NMR | 125 MHz | CD3CN | 162.3, 147.6, 146.8, 141.1, 133.0, 130.8, 130.5, 127.5, 65.1, 33.1 | null | [(162.3, None, None), (147.6, None, None), (146.8, None, None), (141.1, None, None), (133.0, None, None), (130.8, None, None), (130.5, None, None), (127.5, None, None), (65.1, None, None), (33.1, None, None)] | 28 | 10 | 10 |
10.1021_acs.orglett.6b02998 | C(=O)(Nc1ccc([N+](=O)[O-])cc1)C(C)(C)C | 11 | 11 | [0.61362696 0.64726565 0.77159035 0.6980469 ] | [0.06959226 0.76132818 0.92016427 0.92656253] | 1H NMR | 400 MHz | CDCl3 | 1.37 (s, 9H), 7.17 (dt, J1 = 8.4 Hz, J2 = 1.2 Hz, 1H), 7.65 (dt, J1 = 8.4 Hz, J2 = 1.2 Hz, 1H), 8.22 (dd, J1 = 8.4 Hz, J2 = 1.6 Hz, 1H), 8.83 (dd, J1 = 8.4 Hz, J2 = 1.2 Hz, 1H), 10.74 (br s, 1H) | null | [('s', [], '9H', 1.37, 1.37), ('dt', "['8.4Hz', '1.2Hz']", '1H', 7.17, 7.17), ('dt', "['8.4Hz', '1.2Hz']", '1H', 7.65, 7.65), ('dd', "['8.4Hz', '1.6Hz']", '1H', 8.22, 8.22), ('dd', "['8.4Hz', '1.2Hz']", '1H', 8.83, 8.83), ('brs', [], '1H', 10.74, 10.74)] | 14 | 4 | 14 |
10.1021_acs.orglett.6b02998 | C(=O)(Nc1ccc([N+](=O)[O-])cc1)C(C)(C)C | 11 | 11 | [0.61362696 0.64726565 0.77159035 0.6980469 ] | [0.06959226 0.76132818 0.92016427 0.92656253] | 13C NMR | 150 MHz | CDCl3 | 27.4, 40.6, 122.1, 123.0, 125.8, 135.4, 136.0, 136.3, 177.9 | null | [(27.4, None, None), (40.6, None, None), (122.1, None, None), (123.0, None, None), (125.8, None, None), (135.4, None, None), (136.0, None, None), (136.3, None, None), (177.9, None, None)] | 11 | 7 | 9 |
10.1021_acs.orglett.6b02998 | C(=O)(Nc1ccc([N+](=O)[O-])c2cccnc12)C(C)(C)C | 12 | 12 | [0.3032234 0.51953129 0.42749531 0.56640629] | [0.0706969 0.11425782 0.92789673 0.20527344] | 1H NMR | 400 MHz | CDCl3 | 1.35 (s, 9H), 7.75 (d, J = 9.2 Hz, 2H), 7.76 (s, 1H), 8.19 (d, J = 9.2 Hz, 2H) | null | [('s', [], '9H', 1.35, 1.35), ('d', ['9.2Hz'], '2H', 7.75, 7.75), ('s', [], '1H', 7.76, 7.76), ('d', ['9.2Hz'], '2H', 8.19, 8.19)] | 15 | 7 | 14 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccccc2Cl)s1 | 3 | 3 | [0.44019867 0.13964845 0.58932493 0.18593751] | [0.14802163 0.19902345 0.84836274 0.23886721] | 13C NMR | 126 MHz | CDCl3 | 139.7, 135.4, 132.8, 132.7, 130.1, 129.9, 129.3, 127.7, 127.0, 125.3, 119.8, 37.8, 34.5, 15.4 | null | [(139.7, None, None), (135.4, None, None), (132.8, None, None), (132.7, None, None), (130.1, None, None), (129.9, None, None), (129.3, None, None), (127.7, None, None), (127.0, None, None), (125.3, None, None), (119.8, None, None), (37.8, None, None), (34.5, None, None), (15.4, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | [C@@H](C#N)(Cc1cccs1)c1ccccc1Cl | 3 | 3 | [0.45952985 0.58437501 0.57662157 0.62968753] | [0.14802163 0.64414068 0.84891508 0.68476567] | 13C NMR | 126 MHz | CDCl3 | 137.7, 132.9, 132.6, 130.2, 130.0, 129.4, 127.7, 127.3, 127.2, 125.2, 119.7, 37.7, 34.2 | null | [(137.7, None, None), (132.9, None, None), (132.6, None, None), (130.2, None, None), (130.0, None, None), (129.4, None, None), (127.7, None, None), (127.3, None, None), (127.2, None, None), (125.2, None, None), (119.7, None, None), (37.7, None, None), (34.2, None, None)] | 13 | 13 | 13 |
10.1021_jacs.3c07146 | [C@@H](C#N)(Cc1ccc(Br)s1)c1ccccc1Cl | 4 | 4 | [0.44627415 0.72968754 0.58932493 0.77500006] | [0.14912627 0.78906257 0.84836274 0.82968756] | 13C NMR | 126 MHz | CDCl3 | 139.3, 132.8, 132.2, 130.2 (2C), 130.1, 129.3, 127.8, 127.7, 119.4, 111.5, 37.4, 34.4 | null | [(139.3, None, None), (132.8, None, None), (132.2, None, None), (130.2, None, None), (130.1, None, None), (129.3, None, None), (127.8, None, None), (127.7, None, None), (119.4, None, None), (111.5, None, None), (37.4, None, None), (34.4, None, None)] | 13 | 13 | 12 |
10.1021_jacs.3c07146 | [C@@H](C#N)(Cc1ccc(Cl)s1)c1ccccc1Cl | 5 | 5 | [0.44682649 0.42382816 0.5882203 0.46992192] | [0.14857395 0.48320315 0.84836274 0.52460942] | 13C NMR | 126 MHz | CDCl3 | 136.4, 132.8, 132.2, 130.2 (2C), 129.4, 129.3, 127.8, 126.7, 126.3, 119.4, 37.4, 34.5 | null | [(136.4, None, None), (132.8, None, None), (132.2, None, None), (130.2, None, None), (129.4, None, None), (129.3, None, None), (127.8, None, None), (126.7, None, None), (126.3, None, None), (119.4, None, None), (37.4, None, None), (34.5, None, None)] | 13 | 13 | 12 |
10.1021_jacs.3c07146 | Cc1sc(C[C@@H](C#N)c2ccccc2Cl)cc1Br | 6 | 6 | [0.44296026 0.55585942 0.59263881 0.61601565] | [0.14857395 0.63203129 0.85001971 0.67265628] | 13C NMR | 126 MHz | CDCl3 | 135.0, 134.1, 132.8, 132.3, 130.3, 130.1, 129.7, 129.3, 127.8, 119.5, 108.9, 37.5, 34.3, 14.8 | null | [(135.0, None, None), (134.1, None, None), (132.8, None, None), (132.3, None, None), (130.3, None, None), (130.1, None, None), (129.7, None, None), (129.3, None, None), (127.8, None, None), (119.5, None, None), (108.9, None, None), (37.5, None, None), (34.3, None, None), (14.8, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | c1(C)cc(C[C@H](C#N)c2ccccc2Cl)sc1Br | 7 | 7 | [0.44627415 0.20351564 0.58987721 0.26367189] | [0.14912627 0.27871095 0.85057205 0.32011722] | 13C NMR | 126 MHz | CDCl3 | 137.4, 137.2, 132.8, 132.3, 130.3, 130.1, 129.3, 129.3, 127.8, 119.5, 108.4, 37.4, 34.6, 15.3 | null | [(137.4, None, None), (137.2, None, None), (132.8, None, None), (132.3, None, None), (130.3, None, None), (130.1, None, None), (129.3, None, None), (129.3, None, None), (127.8, None, None), (119.5, None, None), (108.4, None, None), (37.4, None, None), (34.6, None, None), (15.3, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | Cc1cc(Br)c(C[C@@H](C#N)c2ccccc2Cl)s1 | 7 | 7 | [0.44240792 0.66953131 0.59263881 0.72421881] | [0.14912627 0.74296878 0.84946742 0.78359376] | 1H NMR | 500 MHz | CDCl3 | 7.55-7.48 (m, 1H), 7.43-7.37 (m, 1H), 7.34-7.27 (m, 2H), 6.59 (d, J = 1.3 Hz, 1H), 4.62 (dd, J = 7.8, 6.6 Hz, 1H), 3.34-3.30 (m, 1H), 3.30-3.26 (m, 1H), 2.42 (d, J = 1.1 Hz, 3H) | null | [('m', [], '1H', 7.55, 7.48), ('m', [], '1H', 7.43, 7.37), ('m', [], '2H', 7.34, 7.27), ('d', ['1.3Hz'], '1H', 6.59, 6.59), ('dd', ['7.8Hz', '6.6Hz'], '1H', 4.62, 4.62), ('m', [], '1H', 3.34, 3.3), ('m', [], '1H', 3.3, 3.26), ('d', ['1.1Hz'], '3H', 2.42, 2.42)] | 11 | 8 | 11 |
10.1021_jacs.3c07146 | Cc1cc(Br)c(C[C@@H](C#N)c2ccccc2Cl)s1 | 7 | 7 | [0.44240792 0.66953131 0.59263881 0.72421881] | [0.14912627 0.74296878 0.84946742 0.78359376] | 13C NMR | 126 MHz | CDCl3 | 139.8, 133.2, 132.4, 130.2, 130.0, 129.7, 129.4, 128.1, 127.8, 119.5, 110.6, 36.0, 33.4, 15.5 | null | [(139.8, None, None), (133.2, None, None), (132.4, None, None), (130.2, None, None), (130.0, None, None), (129.7, None, None), (129.4, None, None), (128.1, None, None), (127.8, None, None), (119.5, None, None), (110.6, None, None), (36.0, None, None), (33.4, None, None), (15.5, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | C(#N)[C@@H](Cc1cccn1C(=O)OC(C)(C)C)c1ccccc1Cl | 8 | 9 | [0.45400665 0.81328128 0.58214476 0.86015628] | [0.14802163 0.09418946 0.84725811 0.16289064] | 13C NMR | 126 MHz | CDCl3 | 149.4, 133.5, 133.4, 129.9, 129.6, 129.4, 129.3, 127.7, 122.2, 120.3, 114.6, 110.3, 84.1, 34.4, 33.4, 28.1 | null | [(149.4, None, None), (133.5, None, None), (133.4, None, None), (129.9, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (127.7, None, None), (122.2, None, None), (120.3, None, None), (114.6, None, None), (110.3, None, None), (84.1, None, None), (34.4, None, None), (33.4, None, None), (28.1, ... | 18 | 16 | 16 |
10.1021_jacs.3c07146 | Cn1cccc1C[C@@H](C#N)c1ccccc1Cl | 9 | 9 | [0.45676825 0.53437504 0.57883082 0.58125004] | [0.14857395 0.59414064 0.84946742 0.66367193] | 13C NMR | 126 MHz | CDCl3 | 133.1, 132.8, 130.1, 129.9, 129.4, 127.8, 126.8, 122.7, 120.0, 109.2, 107.4, 36.3, 33.7, 30.8 | null | [(133.1, None, None), (132.8, None, None), (130.1, None, None), (129.9, None, None), (129.4, None, None), (127.8, None, None), (126.8, None, None), (122.7, None, None), (120.0, None, None), (109.2, None, None), (107.4, None, None), (36.3, None, None), (33.7, None, None), (30.8, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | C(#N)[C@@H](Cc1cccn1-c1ccccc1)c1ccccc1Cl | 10 | 10 | [0.45897751 0.25683596 0.57551694 0.30371096] | [0.14857395 0.31640625 0.85167668 0.38593751] | 13C NMR | 126 MHz | CDCl3 | 139.7, 133.0, 132.8, 130.0, 129.7, 129.5, 129.2, 127.8, 127.6, 127.5, 126.7, 123.3, 120.0, 110.2, 108.6, 36.0, 30.8 | null | [(139.7, None, None), (133.0, None, None), (132.8, None, None), (130.0, None, None), (129.7, None, None), (129.5, None, None), (129.2, None, None), (127.8, None, None), (127.6, None, None), (127.5, None, None), (126.7, None, None), (123.3, None, None), (120.0, None, None), (110.2, None, None), (108.6, None, None), (36.... | 19 | 17 | 17 |
10.1021_jacs.3c07146 | C(#N)[C@@H](Cc1cccn1Cc1ccco1)c1ccccc1Cl | 13 | 13 | [0.43909399 0.09619142 0.59595275 0.15048829] | [0.14857395 0.16796877 0.85112439 0.23750001] | 13C NMR | 126 MHz | CDCl3 | 150.8, 142.8, 133.2, 132.8, 130.1, 129.9, 129.4, 127.9, 126.7, 122.1, 120.0, 110.6, 109.7, 108.1, 107.9, 43.7, 36.2, 30.8 | null | [(150.8, None, None), (142.8, None, None), (133.2, None, None), (132.8, None, None), (130.1, None, None), (129.9, None, None), (129.4, None, None), (127.9, None, None), (126.7, None, None), (122.1, None, None), (120.0, None, None), (110.6, None, None), (109.7, None, None), (108.1, None, None), (107.9, None, None), (43.... | 18 | 18 | 18 |
10.1021_jacs.3c07146 | C(#N)[C@@H](Cc1cnc2cccnn12)c1ccccc1Cl | 13 | 13 | [0.45842517 0.60625003 0.57551694 0.67656253] | [0.14912627 0.68671879 0.84836274 0.72890626] | 13C NMR | 101 MHz | CDCl3 | 143.0, 139.5, 133.3, 133.2, 132.6, 130.1, 130.0, 129.1, 127.8, 125.9, 123.3, 119.6, 116.8, 33.4, 28.3 | null | [(143.0, None, None), (139.5, None, None), (133.3, None, None), (133.2, None, None), (132.6, None, None), (130.1, None, None), (130.0, None, None), (129.1, None, None), (127.8, None, None), (125.9, None, None), (123.3, None, None), (119.6, None, None), (116.8, None, None), (33.4, None, None), (28.3, None, None)] | 15 | 15 | 15 |
10.1021_jacs.3c07146 | c1(-c2ccccc2)nc2ccccn2c1C[C@H](C#N)c1ccccc1Cl | 14 | 14 | [0.45621591 0.30957031 0.57883082 0.37988285] | [0.14912627 0.39121096 0.84725811 0.43203126] | 13C NMR | 101 MHz | CDCl3 | 145.6, 145.3, 134.0, 132.8, 132.0, 130.2, 130.1, 129.3, 128.6, 128.0, 127.9, 124.8, 123.1, 119.6, 118.0, 114.5, 112.8, 33.6, 28.6 | null | [(145.6, None, None), (145.3, None, None), (134.0, None, None), (132.8, None, None), (132.0, None, None), (130.2, None, None), (130.1, None, None), (129.3, None, None), (128.6, None, None), (128.0, None, None), (127.9, None, None), (124.8, None, None), (123.1, None, None), (119.6, None, None), (118.0, None, None), (114... | 22 | 20 | 19 |
10.1021_jacs.3c07146 | c1(-c2ccccc2)nc2sc3ccccc3n2c1C[C@H](C#N)c1ccccc1Cl | 14 | 15 | [0.44572186 0.80312501 0.59042955 0.86875006] | [0.14857395 0.09414063 0.76717179 0.13535157] | 13C NMR | 126 MHz | CDCl3 | 148.2, 147.4, 133.7, 133.2, 133.0, 131.6, 130.7, 130.2, 130.0, 129.3, 128.5, 128.2, 127.8, 127.7, 126.4, 124.9 (2C), 119.4, 118.4, 112.6, 34.1, 29.9 | null | [(148.2, None, None), (147.4, None, None), (133.7, None, None), (133.2, None, None), (133.0, None, None), (131.6, None, None), (130.7, None, None), (130.2, None, None), (130.0, None, None), (129.3, None, None), (128.5, None, None), (128.2, None, None), (127.8, None, None), (127.7, None, None), (126.4, None, None), (124... | 24 | 22 | 21 |
10.1021_jacs.3c07146 | O(C)c1ccc(C[C@@H](C#N)c2ccccc2Cl)c(OC)n1 | 15 | 15 | [0.43633239 0.50546877 0.59871435 0.55546878] | [0.14802163 0.56640629 0.84725811 0.60781255] | 13C NMR | 126 MHz | CDCl3 | 162.8, 160.9, 142.2, 133.5, 133.1, 130.1, 129.6, 129.3, 127.6, 120.2, 109.3, 100.6, 53.7, 53.4, 34.9, 34.2 | null | [(162.8, None, None), (160.9, None, None), (142.2, None, None), (133.5, None, None), (133.1, None, None), (130.1, None, None), (129.6, None, None), (129.3, None, None), (127.6, None, None), (120.2, None, None), (109.3, None, None), (100.6, None, None), (53.7, None, None), (53.4, None, None), (34.9, None, None), (34.2, ... | 16 | 16 | 16 |
10.1021_jacs.3c07146 | COc1cc(Cl)c(C[C@@H](C#N)c2ccccc2Cl)c(OC)c1 | 16 | 16 | [0.43688473 0.1513672 0.59816201 0.20566407] | [0.14857395 0.22402345 0.84725811 0.2654297 ] | 13C NMR | 126 MHz | CDCl3 | 160.1, 159.7, 136.0, 133.9, 133.2, 130.0, 129.7, 129.6, 127.6, 120.2, 115.6, 106.0, 97.7, 55.8, 55.7, 33.9, 31.3 | null | [(160.1, None, None), (159.7, None, None), (136.0, None, None), (133.9, None, None), (133.2, None, None), (130.0, None, None), (129.7, None, None), (129.6, None, None), (127.6, None, None), (120.2, None, None), (115.6, None, None), (106.0, None, None), (97.7, None, None), (55.8, None, None), (55.7, None, None), (33.9, ... | 17 | 17 | 17 |
10.1021_jacs.3c07146 | O(C)c1cc(OC)c(C[C@@H](C#N)c2ccccc2Cl)c(OC)c1 | 16 | 16 | [0.41644892 0.64296876 0.5777262 0.69609378] | [0.14857395 0.71484382 0.84836274 0.75625001] | 13C NMR | 126 MHz | CDCl3 | 160.8, 159.5, 134.6, 133.2, 129.8, 129.6, 129.2, 127.3, 120.8, 105.4, 90.5, 55.7, 55.4, 34.2, 27.6 | null | [(160.8, None, None), (159.5, None, None), (134.6, None, None), (133.2, None, None), (129.8, None, None), (129.6, None, None), (129.2, None, None), (127.3, None, None), (120.8, None, None), (105.4, None, None), (90.5, None, None), (55.7, None, None), (55.4, None, None), (34.2, None, None), (27.6, None, None)] | 18 | 15 | 15 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccccc2)s1 | 17 | 17 | [0.44296026 0.31289064 0.59319115 0.35937504] | [0.14857395 0.37265627 0.84725811 0.41250001] | 13C NMR | 126 MHz | CDCl3 | 139.5, 135.7, 135.0, 129.2, 128.4, 127.6, 126.9, 125.2, 120.3, 40.2, 36.6, 15.4 | null | [(139.5, None, None), (135.7, None, None), (135.0, None, None), (129.2, None, None), (128.4, None, None), (127.6, None, None), (126.9, None, None), (125.2, None, None), (120.3, None, None), (40.2, None, None), (36.6, None, None), (15.4, None, None)] | 14 | 12 | 12 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccccc2Br)s1 | 17 | 17 | [0.44240792 0.72890626 0.59263881 0.77578126] | [0.1502309 0.78906257 0.84946742 0.82968756] | 13C NMR | 126 MHz | CDCl3 | 139.7, 135.4, 134.4, 133.5, 130.1, 129.3, 128.3, 127.0, 125.3, 123.1, 119.9, 40.3, 34.8, 15.4 | null | [(139.7, None, None), (135.4, None, None), (134.4, None, None), (133.5, None, None), (130.1, None, None), (129.3, None, None), (128.3, None, None), (127.0, None, None), (125.3, None, None), (123.1, None, None), (119.9, None, None), (40.3, None, None), (34.8, None, None), (15.4, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccccc2C)s1 | 18 | 18 | [0.44296026 0.42421876 0.59319115 0.47031252] | [0.14857395 0.48320315 0.84725811 0.52460942] | 13C NMR | 126 MHz | CDCl3 | 139.6, 136.1, 135.3, 133.5, 131.1, 128.5, 127.7, 127.0, 126.8, 125.3, 120.7, 37.2, 35.3, 19.2, 15.4 | null | [(139.6, None, None), (136.1, None, None), (135.3, None, None), (133.5, None, None), (131.1, None, None), (128.5, None, None), (127.7, None, None), (127.0, None, None), (126.8, None, None), (125.3, None, None), (120.7, None, None), (37.2, None, None), (35.3, None, None), (19.2, None, None), (15.4, None, None)] | 15 | 15 | 15 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2cccc(Cl)c2)s1 | 19 | 19 | [0.42970459 0.09057618 0.60589451 0.13671876] | [0.14912627 0.14951172 0.85057205 0.19091799] | 13C NMR | 126 MHz | CDCl3 | 139.8, 136.9, 135.1 (2C), 130.4, 128.8, 127.8, 127.1, 125.8, 125.3, 119.7, 39.8, 36.3, 15.4 | null | [(139.8, None, None), (136.9, None, None), (135.1, None, None), (130.4, None, None), (128.8, None, None), (127.8, None, None), (127.1, None, None), (125.8, None, None), (125.3, None, None), (119.7, None, None), (39.8, None, None), (36.3, None, None), (15.4, None, None)] | 14 | 14 | 13 |
10.1021_jacs.3c07146 | COC(=O)c1cccc([C@H](C#N)Cc2ccc(C)s2)c1 | 20 | 20 | [0.41589658 0.20117189 0.6197025 0.24804689] | [0.14912627 0.26093751 0.85057205 0.30156251] | 13C NMR | 126 MHz | CDCl3 | 166.5, 139.8, 135.4, 135.2, 132.1, 131.2, 129.7, 129.3, 128.7, 127.1, 125.3, 119.9, 52.5, 40.0, 36.4, 15.4 | null | [(166.5, None, None), (139.8, None, None), (135.4, None, None), (135.2, None, None), (132.1, None, None), (131.2, None, None), (129.7, None, None), (129.3, None, None), (128.7, None, None), (127.1, None, None), (125.3, None, None), (119.9, None, None), (52.5, None, None), (40.0, None, None), (36.4, None, None), (15.4, ... | 16 | 16 | 16 |
10.1021_jacs.3c07146 | C(F)(F)(F)c1ccc([C@H](C#N)Cc2ccc(C)s2)cc1 | 20 | 20 | [0.42804762 0.64414068 0.60810377 0.69414065] | [0.14857395 0.70546876 0.84946742 0.74687503] | 13C NMR | 126 MHz | CDCl3 | 140.0, 138.9, 134.9, 130.9 (q, J = 32.8 Hz), 128.1, 127.3, 126.2 (q, J = 3.7 Hz), 125.3, 123.9 (q, J = 272.0 Hz), 119.6, 40.0, 36.3, 15.4 | null | [(140.0, None, None), (138.9, None, None), (134.9, None, None), (130.9, 'q', 32.8), (128.1, None, None), (127.3, None, None), (126.2, 'q', 3.7), (125.3, None, None), (123.9, 'q', 272.0), (119.6, None, None), (40.0, None, None), (36.3, None, None), (15.4, None, None)] | 15 | 13 | 13 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccc(F)cc2)s1 | 21 | 21 | [0.43412313 0.36601565 0.6009236 0.4136719 ] | [0.14802163 0.42734377 0.84946742 0.46875004] | 13C NMR | 126 MHz | CDCl3 | 162.7 (d, J = 247.9 Hz), 139.7, 135.3, 130.8 (d, J = 3.3 Hz), 129.4 (d, J = 8.2 Hz), 127.1, 125.2, 120.2, 116.2 (d, J = 21.9 Hz), 39.4, 36.6, 15.4 | null | [(162.7, 'd', 247.9), (139.7, None, None), (135.3, None, None), (130.8, 'd', 3.3), (129.4, 'd', 8.2), (127.1, None, None), (125.2, None, None), (120.2, None, None), (116.2, 'd', 21.9), (39.4, None, None), (36.6, None, None), (15.4, None, None)] | 14 | 12 | 12 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccc(CCl)cc2)s1 | 21 | 22 | [0.42141977 0.81250007 0.61528393 0.85937507] | [0.14802163 0.09414063 0.85609524 0.13535157] | 13C NMR | 126 MHz | CDCl3 | 139.7, 137.9, 135.5, 135.2, 129.4, 128.0, 127.0, 125.2, 120.1, 45.6, 39.9, 36.5, 15.4 | null | [(139.7, None, None), (137.9, None, None), (135.5, None, None), (135.2, None, None), (129.4, None, None), (128.0, None, None), (127.0, None, None), (125.2, None, None), (120.1, None, None), (45.6, None, None), (39.9, None, None), (36.5, None, None), (15.4, None, None)] | 15 | 13 | 13 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)s1 | 22 | 22 | [0.41147804 0.45546876 0.62356872 0.53203128] | [0.1474693 0.54765628 0.81964214 0.58984379] | 13C NMR | 126 MHz | CDCl3 | 139.6, 137.9, 135.6 (2C), 127.0, 126.9, 125.2, 120.2, 84.1, 40.4, 36.5, 25.0, 15.4 | null | [(139.6, None, None), (137.9, None, None), (135.6, None, None), (127.0, None, None), (126.9, None, None), (125.2, None, None), (120.2, None, None), (84.1, None, None), (40.4, None, None), (36.5, None, None), (25.0, None, None), (15.4, None, None)] | 20 | 14 | 12 |
10.1021_jacs.3c07146 | c1(NC(C)=O)ccc([C@H](C#N)Cc2ccc(OC)s2)cc1 | 23 | 23 | [0.41534426 0.1178711 0.62025479 0.1647461 ] | [0.14912627 0.17753907 0.84836274 0.21894532] | 1H NMR | 400 MHz | CD3COCD3 | 9.25 (brs, 1H), 7.76-7.61 (m, 2H), 7.39-7.27 (m, 2H), 6.51 (dd, J = 3.8, 1.0 Hz, 1H), 6.05 (d, J = 3.8 Hz, 1H), 4.27 (dd, J = 7.9, 6.5 Hz, 1H), 3.82 (s, 3H), 3.35-3.19 (m, 2H), 2.08 (s, 3H) | null | [('brs', [], '1H', 9.25, 9.25), ('m', [], '2H', 7.76, 7.61), ('m', [], '2H', 7.39, 7.27), ('dd', ['3.8Hz', '1.0Hz'], '1H', 6.51, 6.51), ('d', ['3.8Hz'], '1H', 6.05, 6.05), ('dd', ['7.9Hz', '6.5Hz'], '1H', 4.27, 4.27), ('s', [], '3H', 3.82, 3.82), ('m', [], '2H', 3.35, 3.19), ('s', [], '3H', 2.08, 2.08)] | 16 | 9 | 16 |
10.1021_jacs.3c07146 | c1(NC(C)=O)ccc([C@H](C#N)Cc2ccc(OC)s2)cc1 | 23 | 23 | [0.41534426 0.1178711 0.62025479 0.1647461 ] | [0.14912627 0.17753907 0.84836274 0.21894532] | 13C NMR | 101 MHz | CD3COCD3 | 169.0, 166.2, 140.4, 131.0, 128.8, 125.4, 125.3, 121.2, 120.1, 120.0, 103.7, 60.3, 39.3, 36.8, 24.2 | null | [(169.0, None, None), (166.2, None, None), (140.4, None, None), (131.0, None, None), (128.8, None, None), (125.4, None, None), (125.3, None, None), (121.2, None, None), (120.1, None, None), (120.0, None, None), (103.7, None, None), (60.3, None, None), (39.3, None, None), (36.8, None, None), (24.2, None, None)] | 16 | 14 | 15 |
10.1021_jacs.3c07146 | O(C)c1ccc(F)c([C@H](C#N)Cc2ccc(C)s2)c1 | 24 | 24 | [0.44240792 0.25820314 0.59263881 0.32070314] | [0.14912627 0.33515626 0.84836274 0.37656252] | 1H NMR | 500 MHz | CDCl3 | 7.01 (t, J = 9.2 Hz, 1H), 6.87 (dd, J = 6.0, 3.1 Hz, 1H), 6.82 (ddd, J = 9.0, 4.0, 3.1 Hz, 1H), 6.66 (d, J = 3.4 Hz, 1H), 6.57 (dd, J = 3.4, 1.3 Hz, 1H), 4.29 (t, J = 7.0 Hz, 1H), 3.76 (s, 3H), 3.29 (d, J = 7.0 Hz, 2H), 2.42 (d, J = 1.1 Hz, 3H) | null | [('t', ['9.2Hz'], '1H', 7.01, 7.01), ('dd', ['6.0Hz', '3.1Hz'], '1H', 6.87, 6.87), ('ddd', ['9.0Hz', '4.0Hz', '3.1Hz'], '1H', 6.82, 6.82), ('d', ['3.4Hz'], '1H', 6.66, 6.66), ('dd', ['3.4Hz', '1.3Hz'], '1H', 6.57, 6.57), ('t', ['7.0Hz'], '1H', 4.29, 4.29), ('s', [], '3H', 3.76, 3.76), ('d', ['7.0Hz'], '2H', 3.29, 3.29)... | 14 | 9 | 14 |
10.1021_jacs.3c07146 | O(C)c1ccc(F)c([C@H](C#N)Cc2ccc(C)s2)c1 | 24 | 24 | [0.44240792 0.25820314 0.59263881 0.32070314] | [0.14912627 0.33515626 0.84836274 0.37656252] | 13C NMR | 126 MHz | CDCl3 | 156.1 (d, JC-F = 2.0 Hz), 154.2 (d, J = 240.2 Hz), 139.7, 135.4, 127.0, 125.3, 122.8 (d, JC-F = 15.8 Hz), 119.4, 116.6 (d, JC-F = 23.2 Hz), 115.5 (d, JC-F = 8.1 Hz), 114.0 (d, JC-F = 3.0 Hz), 56.0, 34.3 (d, JC-F = 2.5 Hz), 15.4 | null | [(156.1, 'd', 2.0), (154.2, 'd', 240.2), (139.7, None, None), (135.4, None, None), (127.0, None, None), (125.3, None, None), (122.8, 'd', 15.8), (119.4, None, None), (116.6, 'd', 23.2), (115.5, 'd', 8.1), (114.0, 'd', 3.0), (56.0, None, None), (34.3, 'd', 2.5), (15.4, None, None)] | 15 | 15 | 14 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C#N)c2scnc2C)s1 | 24 | 24 | [0.44351255 0.77812503 0.59263881 0.82031257] | [0.14912627 0.83593757 0.84781045 0.87656256] | 13C NMR | 126 MHz | CDCl3 | 151.6, 151.5, 140.3, 134.6, 127.3, 125.4, 124.9, 119.0, 36.1, 32.1, 15.4, 15.2 | null | [(151.6, None, None), (151.5, None, None), (140.3, None, None), (134.6, None, None), (127.3, None, None), (125.4, None, None), (124.9, None, None), (119.0, None, None), (36.1, None, None), (32.1, None, None), (15.4, None, None), (15.2, None, None)] | 12 | 12 | 12 |
10.1021_jacs.3c07146 | COc1ccc(C[C@@H](C#N)c2ccc(C)s2)s1 | 25 | 25 | [0.43412313 0.39882814 0.60147594 0.45820313] | [0.14912627 0.47343753 0.84946742 0.51562504] | 13C NMR | 126 MHz | CDCl3 | 165.8, 140.8, 134.1, 126.7, 125.2, 124.8, 123.8, 119.5, 103.5, 60.4, 37.1, 35.5, 15.5 | null | [(165.8, None, None), (140.8, None, None), (134.1, None, None), (126.7, None, None), (125.2, None, None), (124.8, None, None), (123.8, None, None), (119.5, None, None), (103.5, None, None), (60.4, None, None), (37.1, None, None), (35.5, None, None), (15.5, None, None)] | 13 | 13 | 13 |
10.1021_jacs.3c07146 | Cc1ccc(C[C@@H](C(N)=O)c2ccccc2Cl)s1 | 28 | 28 | [0.44296026 0.13398438 0.59263881 0.19140627] | [0.14802163 0.20820313 0.84836274 0.38789063] | 13C NMR | 101 MHz | CDCl3 | 174.0, 139.2, 138.3, 136.7, 133.8, 129.8, 128.9, 128.8, 127.6, 125.6, 124.8, 50.2, 32.6, 15.3 | null | [(174.0, None, None), (139.2, None, None), (138.3, None, None), (136.7, None, None), (133.8, None, None), (129.8, None, None), (128.9, None, None), (128.8, None, None), (127.6, None, None), (125.6, None, None), (124.8, None, None), (50.2, None, None), (32.6, None, None), (15.3, None, None)] | 14 | 14 | 14 |
10.1021_jacs.3c07146 | COC(=O)[C@H](Cc1ccc(C)s1)c1ccccc1Cl | 28 | 28 | [0.44296026 0.76406251 0.59319115 0.82031257] | [0.14802163 0.83437501 0.84946742 0.91250001] | 13C NMR | 101 MHz | CDCl3 | 173.2, 138.8, 138.5, 136.3, 134.2, 130.0, 128.9, 128.8, 127.3, 125.7, 124.8, 52.4, 49.9, 33.2, 15.4 | null | [(173.2, None, None), (138.8, None, None), (138.5, None, None), (136.3, None, None), (134.2, None, None), (130.0, None, None), (128.9, None, None), (128.8, None, None), (127.3, None, None), (125.7, None, None), (124.8, None, None), (52.4, None, None), (49.9, None, None), (33.2, None, None), (15.4, None, None)] | 15 | 15 | 15 |
10.1021_jacs.3c07146 | C(=C)(CC(Cc1ccc(C)s1)c1ccccc1Cl)C(=O)OC | 31 | 31 | [0.75557311 0.09277345 0.87929265 0.18945314] | [0.14857395 0.24238282 0.84504885 0.28339844] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.29 (m, 1H), 7.23-7.17 (m, 2H), 7.13-7.08 (m, 1H), 6.48 (s, 2H), 6.05 (d, J = 1.3 Hz, 1H), 5.31 (d, J = 1.5 Hz, 1H), 3.88-3.78 (m, 1H), 3.69 (s, 3H), 3.14-2.99 (m, 2H), 2.82 (dd, J = 14.3, 5.2 Hz, 1H), 2.60 (dd, J = 14.5, 9.4 Hz, 1H), 2.38 (s, 3H) | null | [('m', [], '1H', 7.33, 7.29), ('m', [], '2H', 7.23, 7.17), ('m', [], '1H', 7.13, 7.08), ('s', [], '2H', 6.48, 6.48), ('d', ['1.3Hz'], '1H', 6.05, 6.05), ('d', ['1.5Hz'], '1H', 5.31, 5.31), ('m', [], '1H', 3.88, 3.78), ('s', [], '3H', 3.69, 3.69), ('m', [], '2H', 3.14, 2.99), ('dd', ['14.3Hz', '5.2Hz'], '1H', 2.82, 2.82... | 19 | 12 | 19 |
10.1039_d2cc03080b | O=CN1C(c2ccccc2)=C(Cc2ccc(Cl)cc2)Oc2ccccc21 | 3 | 3 | [0.16528161 0.41953127 0.24730105 0.50078128] | [0.14691699 0.41484378 0.84946742 0.68046878] | 1H NMR | 500 MHz | CDCl3 | 8.12 (s, 1H), 7.96 (d, J = 7.2 Hz, 1H), 7.45-7.36 (m, 5H), 7.28-7.20 (m, 2H), 7.12-7.07 (m, 4H), 6.83 (d, J = 7.5 Hz, 1H), 3.48 (s, 2H) | null | [('s', [], '1H', 8.12, 8.12), ('d', ['7.2Hz'], '1H', 7.96, 7.96), ('m', [], '5H', 7.45, 7.36), ('m', [], '2H', 7.28, 7.2), ('m', [], '4H', 7.12, 7.07), ('d', ['7.5Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 3.48, 3.48)] | 16 | 11 | 16 |
10.1039_d2cc03080b | O=CN1C(c2ccccc2)=C(Cc2ccc(Cl)cc2)Oc2ccccc21 | 3 | 3 | [0.16528161 0.41953127 0.24730105 0.50078128] | [0.14691699 0.41484378 0.84946742 0.68046878] | 13C NMR | 126 MHz | CDCl3 | 160.2, 148.4, 141.8, 135.4, 132.5, 132.4, 129.8, 129.7, 129.4, 129.1, 128.6, 126.9, 126.5, 123.5, 122.4, 119.9, 116.0, 35.4 | null | [(160.2, None, None), (148.4, None, None), (141.8, None, None), (135.4, None, None), (132.5, None, None), (132.4, None, None), (129.8, None, None), (129.7, None, None), (129.4, None, None), (129.1, None, None), (128.6, None, None), (126.9, None, None), (126.5, None, None), (123.5, None, None), (122.4, None, None), (119... | 22 | 18 | 18 |
10.1039_d2cc03080b | O=CN1C(c2ccccc2)=C(Cc2cccc(Br)c2)Oc2ccccc21 | 4 | 4 | [0.15603027 0.52656254 0.25710473 0.59843753] | [0.14691699 0.51484379 0.84946742 0.80781254] | 1H NMR | 500 MHz | CDCl3 | 8.12 (s, 1H), 7.94 (d, J = 7.3 Hz, 1H), 7.40-7.36 (m, 2H), 7.29 (t, J = 7.3 Hz, 2H), 7.23 (d, J = 7.2 Hz, 1H), 7.18 (d, J = 7.4 Hz, 2H), 7.15-7.06 (m, 4H), 6.85 (d, J = 7.3 Hz, 1H), 3.50 (s, 2H) | null | [('s', [], '1H', 8.12, 8.12), ('d', ['7.3Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.4, 7.36), ('t', ['7.3Hz'], '2H', 7.29, 7.29), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('d', ['7.4Hz'], '2H', 7.18, 7.18), ('m', [], '4H', 7.15, 7.06), ('d', ['7.3Hz'], '1H', 6.85, 6.85), ('s', [], '2H', 3.5, 3.5)] | 16 | 13 | 16 |
10.1039_d2cc03080b | O=CN1C(c2ccccc2)=C(Cc2cccc(Br)c2)Oc2ccccc21 | 4 | 4 | [0.15603027 0.52656254 0.25710473 0.59843753] | [0.14691699 0.51484379 0.84946742 0.80781254] | 13C NMR | 126 MHz | CDCl3 | 160.1, 149.3, 142.6, 136.8, 131.9, 131.8, 128.6, 128.3, 127.0, 126.8, 126.4, 123.47, 122.4, 119.0, 116.7, 116.5, 116.1, 36.1 | null | [(160.1, None, None), (149.3, None, None), (142.6, None, None), (136.8, None, None), (131.9, None, None), (131.8, None, None), (128.6, None, None), (128.3, None, None), (127.0, None, None), (126.8, None, None), (126.4, None, None), (123.47, None, None), (122.4, None, None), (119.0, None, None), (116.7, None, None), (11... | 22 | 20 | 18 |
10.1039_d2cc03080b | O=CN1C(c2ccccc2)=C(Cc2ccc(C(F)(F)F)cc2)Oc2ccccc21 | 5 | 5 | [0.15906802 0.63750003 0.23915434 0.71718751] | [0.14912627 0.62656256 0.84946742 0.86406253] | 1H NMR | 500 MHz | CDCl3 | 8.13 (s, 1H), 7.97 (d, J = 7.2 Hz, 1H), 7.53 (d, J = 8.1 Hz, 2H), 7.46-7.37 (m, 5H), 7.29 (d, J = 8.0 Hz, 2H), 7.13-7.04 (m, 2H), 6.83 (d, J = 7.6 Hz, 1H), 3.57 (s, 2H) | null | [('s', [], '1H', 8.13, 8.13), ('d', ['7.2Hz'], '1H', 7.97, 7.97), ('d', ['8.1Hz'], '2H', 7.53, 7.53), ('m', [], '5H', 7.46, 7.37), ('d', ['8.0Hz'], '2H', 7.29, 7.29), ('m', [], '2H', 7.13, 7.04), ('d', ['7.6Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 3.57, 3.57)] | 16 | 11 | 16 |
10.1039_d2cc03080b | O=CN1C(c2ccccc2)=C(Cc2ccc(C(F)(F)F)cc2)Oc2ccccc21 | 5 | 5 | [0.15906802 0.63750003 0.23915434 0.71718751] | [0.14912627 0.62656256 0.84946742 0.86406253] | 13C NMR | 126 MHz | CDCl3 | 160.1, 148.3, 141.2, 141.1, 132.3, 129.8, 129.4, 129.2, 128.9, 128.6, 127.0, 126.4, 125.4 (q, JC-F = 3.8 Hz) | null | [(160.1, None, None), (148.3, None, None), (141.2, None, None), (141.1, None, None), (132.3, None, None), (129.8, None, None), (129.4, None, None), (129.2, None, None), (128.9, None, None), (128.6, None, None), (127.0, None, None), (126.4, None, None), (125.4, 'q', 3.8)] | 23 | 19 | 13 |
10.1039_d2cc03080b | c1(C2=C(C)Oc3ccccc3N2C=O)ccccc1 | 6 | 6 | [0.16169153 0.17529299 0.24509179 0.22851564] | [0.14802163 0.09331055 0.84615348 0.13476563] | 1H NMR | 500 MHz | CDCl3 | 8.09 (s, 1H), 7.94 (d, J = 7.8 Hz, 1H), 7.46-7.40 (m, 2H), 7.37 (d, J = 6.3 Hz, 3H), 7.12 (dd, J = 18.6, 7.5 Hz, 2H), 6.94 (d, J = 7.8 Hz, 1H), 1.91 (s, 3H) | null | [('s', [], '1H', 8.09, 8.09), ('d', ['7.8Hz'], '1H', 7.94, 7.94), ('m', [], '2H', 7.46, 7.4), ('d', ['6.3Hz'], '3H', 7.37, 7.37), ('dd', ['18.6Hz', '7.5Hz'], '2H', 7.12, 7.12), ('d', ['7.8Hz'], '1H', 6.94, 6.94), ('s', [], '3H', 1.91, 1.91)] | 13 | 9 | 13 |
10.1039_d2cc03080b | O=CN1C(c2ccc(Cl)cc2)=C(Cc2ccccc2)Oc2c1cccc2 | 6 | 6 | [0.16017266 0.46562503 0.28499687 0.53359376] | [0.14581235 0.46015626 0.85057205 0.75234376] | 1H NMR | 500 MHz | CDCl3 | 8.13 (s, 1H), 7.96 (d, J = 7.5 Hz, 1H), 7.45 (d, J = 7.3 Hz, 2H), 7.40-7.36 (m, 3H), 7.34 (d, J = 9.7 Hz, 2H), 7.17-7.09 (m, 4H), 6.85 (d, J = 7.3 Hz, 1H), 3.49 (s, 2H) | null | [('s', [], '1H', 8.13, 8.13), ('d', ['7.5Hz'], '1H', 7.96, 7.96), ('d', ['7.3Hz'], '2H', 7.45, 7.45), ('m', [], '3H', 7.4, 7.36), ('d', ['9.7Hz'], '2H', 7.34, 7.34), ('m', [], '4H', 7.17, 7.09), ('d', ['7.3Hz'], '1H', 6.85, 6.85), ('s', [], '2H', 3.49, 3.49)] | 16 | 11 | 16 |
10.1039_d2cc03080b | O=CN1C(c2ccc(Cl)cc2)=C(Cc2ccccc2)Oc2c1cccc2 | 6 | 6 | [0.16017266 0.46562503 0.28499687 0.53359376] | [0.14581235 0.46015626 0.85057205 0.75234376] | 13C NMR | 126 MHz | CDCl3 | 160.2, 148.3, 141.5, 139.3, 132.4, 131.5, 130.1, 129.9, 129.4, 129.2, 127.0, 126.4, 123.5, 122.5, 122.4, 120.1, 116.1, 35.7 | null | [(160.2, None, None), (148.3, None, None), (141.5, None, None), (139.3, None, None), (132.4, None, None), (131.5, None, None), (130.1, None, None), (129.9, None, None), (129.4, None, None), (129.2, None, None), (127.0, None, None), (126.4, None, None), (123.5, None, None), (122.5, None, None), (122.4, None, None), (120... | 22 | 18 | 18 |
10.1039_d2cc03080b | O=CN1C(c2cccc(Cl)c2)=C(Cc2ccccc2)Oc2c1cccc2 | 7 | 7 | [0.15492562 0.64101564 0.28057831 0.70117195] | [0.3032234 0.62656256 0.84891508 0.72500001] | 1H NMR | 500 MHz | CDCl3 | 8.10 (s, 1H), 7.92 (d, J = 7.2 Hz, 1H), 7.42-7.35 (m, 3H), 7.28 (d, J = 7.6 Hz, 3H), 7.24-7.22 (m, 1H), 7.18 (d, J = 7.4 Hz, 2H), 7.10-7.06 (m, 2H), 6.84 (d, J = 7.5 Hz, 1H), 3.52 (s, 2H) | null | [('s', [], '1H', 8.1, 8.1), ('d', ['7.2Hz'], '1H', 7.92, 7.92), ('m', [], '3H', 7.42, 7.35), ('d', ['7.6Hz'], '3H', 7.28, 7.28), ('m', [], '1H', 7.24, 7.22), ('d', ['7.4Hz'], '2H', 7.18, 7.18), ('m', [], '2H', 7.1, 7.06), ('d', ['7.5Hz'], '1H', 6.84, 6.84), ('s', [], '2H', 3.52, 3.52)] | 16 | 13 | 16 |
10.1039_d2cc03080b | O=CN1C(c2cccc(Cl)c2)=C(Cc2ccccc2)Oc2c1cccc2 | 7 | 7 | [0.15492562 0.64101564 0.28057831 0.70117195] | [0.3032234 0.62656256 0.84891508 0.72500001] | 13C NMR | 126 MHz | CDCl3 | 160.0, 148.4, 143.4, 136.6, 135.3, 134.6, 131.7, 130.6, 129.7, 129.2, 128.6, 128.3, 128.0, 127.0, 126.8, 123.5, 122.5, 118.4, 116.1, 36.1 | null | [(160.0, None, None), (148.4, None, None), (143.4, None, None), (136.6, None, None), (135.3, None, None), (134.6, None, None), (131.7, None, None), (130.6, None, None), (129.7, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (128.0, None, None), (127.0, None, None), (126.8, None, None), (123... | 22 | 20 | 20 |
10.1039_d2cc03080b | c1(CC2=C(c3ccccc3)N(C=O)c3cc(Cl)ccc3O2)ccccc1 | 10 | 10 | [0.15906802 0.17246094 0.26732263 0.22832032] | [0.14912627 0.0932129 0.84725811 0.13613282] | 1H NMR | 500 MHz | CDCl3 | 8.06 (d, J = 50.8 Hz, 2H), 7.49-7.37 (m, 5H), 7.31-7.26 (m, 2H), 7.23 (d, J = 7.2 Hz, 1H), 7.16 (d, J = 7.2 Hz, 2H), 7.09-7.02 (m, 1H), 6.75 (d, J = 8.6 Hz, 1H), 3.51 (s, 2H) | null | [('d', ['50.8Hz'], '2H', 8.06, 8.06), ('m', [], '5H', 7.49, 7.37), ('m', [], '2H', 7.31, 7.26), ('d', ['7.2Hz'], '1H', 7.23, 7.23), ('d', ['7.2Hz'], '2H', 7.16, 7.16), ('m', [], '1H', 7.09, 7.02), ('d', ['8.6Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 3.51, 3.51)] | 16 | 11 | 16 |
10.1039_d2cc03080b | c1(CC2=C(c3ccccc3)N(C=O)c3cc(Cl)ccc3O2)ccccc1 | 10 | 10 | [0.15906802 0.17246094 0.26732263 0.22832032] | [0.14912627 0.0932129 0.84725811 0.13613282] | 13C NMR | 126 MHz | CDCl3 | 160.1, 147.1, 142.3, 136.7, 132.2, 129.9, 129.5, 129.2, 128.6, 128.3, 127.4, 126.8, 126.7, 122.4, 119.4, 116.9, 36.0 | null | [(160.1, None, None), (147.1, None, None), (142.3, None, None), (136.7, None, None), (132.2, None, None), (129.9, None, None), (129.5, None, None), (129.2, None, None), (128.6, None, None), (128.3, None, None), (127.4, None, None), (126.8, None, None), (126.7, None, None), (122.4, None, None), (119.4, None, None), (116... | 22 | 18 | 17 |
10.1039_d2cc03080b | Cc1ccc(S(=O)(=O)Nc2c3c(ccc2)OC(Cc2ccccc2)=C(c2ccccc2)N3C=O)cc1 | 13 | 13 | [0.16928593 0.10634766 0.26538952 0.16162109] | [0.29714789 0.09370118 0.84836274 0.16484376] | 1H NMR | 500 MHz | CDCl3 | 8.01 (s, 1H), 7.91 (s, 1H), 7.69 (d, J = 8.3 Hz, 2H), 7.34 (d, J = 7.3 Hz, 3H), 7.31-7.21 (m, 5H), 7.18 (d, J = 8.1 Hz, 1H), 7.16-7.11 (m, 3H), 6.99 (d, J = 6.2 Hz, 2H), 6.76-6.72 (m, 1H), 3.62 (s, 2H), 2.40 (s, 3H) | null | [('s', [], '1H', 8.01, 8.01), ('s', [], '1H', 7.91, 7.91), ('d', ['8.3Hz'], '2H', 7.69, 7.69), ('d', ['7.3Hz'], '3H', 7.34, 7.34), ('m', [], '5H', 7.31, 7.21), ('d', ['8.1Hz'], '1H', 7.18, 7.18), ('m', [], '3H', 7.16, 7.11), ('d', ['6.2Hz'], '2H', 6.99, 6.99), ('m', [], '1H', 6.76, 6.72), ('s', [], '2H', 3.62, 3.62), (... | 24 | 15 | 24 |
10.1039_d2cc03080b | Cc1ccc(S(=O)(=O)Nc2c3c(ccc2)OC(Cc2ccccc2)=C(c2ccccc2)N3C=O)cc1 | 13 | 13 | [0.16928593 0.10634766 0.26538952 0.16162109] | [0.29714789 0.09370118 0.84836274 0.16484376] | 13C NMR | 126 MHz | CDCl3 | 162.5, 151.7, 145.8, 143.6, 138.1, 136.4, 132.6, 130.1, 129.6, 129.2, 129.1, 129.0, 128.6, 128.2, 128.1, 126.9, 126.8, 121.2, 121.1, 114.0, 36.0, 21.5 | null | [(162.5, None, None), (151.7, None, None), (145.8, None, None), (143.6, None, None), (138.1, None, None), (136.4, None, None), (132.6, None, None), (130.1, None, None), (129.6, None, None), (129.2, None, None), (129.1, None, None), (129.0, None, None), (128.6, None, None), (128.2, None, None), (128.1, None, None), (126... | 29 | 23 | 22 |
10.1039_d2cc03080b | Cc1ccc(S(=O)(=O)Nc2c3c(ccc2)OC(Cc2ccccc2)=C(c2ccc(I)cc2)N3C=O)cc1 | 13 | 13 | [0.57883082 0.44296877 0.70475968 0.50078128] | [0.30405188 0.87890632 0.83400247 0.89453132] | 1H NMR | 500 MHz | CDCl3 | 8.01 (s, 1H), 7.80 (s, 1H), 7.74-7.67 (m, 4H), 7.34-7.25 (m, 5H), 7.19-7.08 (m, 4H), 6.84-6.74 (m, 3H), 3.62 (s, 2H), 2.43 (s, 3H) | null | [('s', [], '1H', 8.01, 8.01), ('s', [], '1H', 7.8, 7.8), ('m', [], '4H', 7.74, 7.67), ('m', [], '5H', 7.34, 7.25), ('m', [], '4H', 7.19, 7.08), ('m', [], '3H', 6.84, 6.74), ('s', [], '2H', 3.62, 3.62), ('s', [], '3H', 2.43, 2.43)] | 23 | 14 | 23 |
10.1039_d2cc03080b | Cc1ccc(S(=O)(=O)Nc2c3c(ccc2)OC(Cc2ccccc2)=C(c2ccc(I)cc2)N3C=O)cc1 | 13 | 13 | [0.57883082 0.44296877 0.70475968 0.50078128] | [0.30405188 0.87890632 0.83400247 0.89453132] | 13C NMR | 126 MHz | CDCl3 | 162.3, 151.6, 146.5, 143.7, 138.5, 138.1, 136.2, 132.3, 130.8, 130.1, 129.7, 128.7, 128.2, 127.0, 121.7, 121.5, 121.2, 120.3, 114.3, 95.1, 36.2, 21.3 | null | [(162.3, None, None), (151.6, None, None), (146.5, None, None), (143.7, None, None), (138.5, None, None), (138.1, None, None), (136.2, None, None), (132.3, None, None), (130.8, None, None), (130.1, None, None), (129.7, None, None), (128.7, None, None), (128.2, None, None), (127.0, None, None), (121.7, None, None), (121... | 29 | 23 | 22 |
10.1039_d2cc03080b | O=CN1C(c2ccc(C#Cc3ccccc3)cc2)=C(Cc2ccccc2)Oc2c1cccc2 | 15 | 15 | [0.57551694 0.25078126 0.74894523 0.3386719 ] | [0.14802163 0.42500001 0.84836274 0.63515626] | 1H NMR | 500 MHz | CDCl3 | 8.14 (s, 1H), 7.94 (d, J = 6.9 Hz, 1H), 7.59 (d, J = 7.7 Hz, 2H), 7.54 (d, J = 4.2 Hz, 2H), 7.40-7.33 (m, 5H), 7.28 (d, J = 7.3 Hz, 2H), 7.23 (d, J = 6.5 Hz, 1H), 7.20 (d, J = 7.7 Hz, 2H), 7.07 (d, J = 11.8 Hz, 2H), 6.85 (d, J = 6.9 Hz, 1H), 3.55 (s, 2H) | null | [('s', [], '1H', 8.14, 8.14), ('d', ['6.9Hz'], '1H', 7.94, 7.94), ('d', ['7.7Hz'], '2H', 7.59, 7.59), ('d', ['4.2Hz'], '2H', 7.54, 7.54), ('m', [], '5H', 7.4, 7.33), ('d', ['7.3Hz'], '2H', 7.28, 7.28), ('d', ['6.5Hz'], '1H', 7.23, 7.23), ('d', ['7.7Hz'], '2H', 7.2, 7.2), ('d', ['11.8Hz'], '2H', 7.07, 7.07), ('d', ['6.9... | 21 | 14 | 21 |
10.1002_chem.201002846 | c1ccc(CN=C(c2ccc(OC)cc2)C)cc1 | 12 | 12 | [0.15367385 0.72343753 0.26671812 0.77343757] | [0.15035715 0.71640631 0.85018126 0.87890632] | 1H NMR | 300 MHz | CDCl3 | 7.87-7.83 (m, 2H), 7.43-7.21 (m, 5H), 6.94-6.88 (m, 2H), 4.72 (s, 2H), 3.83 (s, 3H), 2.30 (s, 3H) | major isomer, 201 mixture of EZ isomers | [('m', [], '2H', 7.87, 7.83), ('m', [], '5H', 7.43, 7.21), ('m', [], '2H', 6.94, 6.88), ('s', [], '2H', 4.72, 4.72), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.3, 2.3)] | 17 | 8 | 17 |
10.1002_chem.201002846 | c1ccc(CN=C(C)c2ccc3ccccc3c2)cc1 | 16 | 16 | [0.15201551 0.10507813 0.25980832 0.15078126] | [0.15035715 0.09902344 0.85018126 0.37246095] | 1H NMR | 300 MHz | CDCl3 | 8.23 (s, 1H), 8.18 (d, J = 8.7 Hz, 1H), 7.93-7.84 (m, 3H), 7.56-7.49 (m, 4H), 7.39 (t, J = 7.5 Hz, 2H), 7.33-7.26 (m, 1H), 4.82 (s, 2H), 2.47 (s, 3H) | major isomer; minor isomer: 4.50 (s, 2H) | [('s', [], '1H', 8.23, 8.23), ('d', ['8.7Hz'], '1H', 8.18, 8.18), ('m', [], '3H', 7.93, 7.84), ('m', [], '4H', 7.56, 7.49), ('t', ['7.5Hz'], '2H', 7.39, 7.39), ('m', [], '1H', 7.33, 7.26), ('s', [], '2H', 4.82, 4.82), ('s', [], '3H', 2.47, 2.47)] | 17 | 12 | 17 |
10.1002_chem.201002846 | c1ccc(CN=C(C)c2ccc3ccccc3c2)cc1 | 16 | 16 | [0.15201551 0.10507813 0.25980832 0.15078126] | [0.15035715 0.09902344 0.85018126 0.37246095] | 13C NMR | 75 MHz | CDCl3 | 165.9, 140.7, 138.5, 134.2, 133.2, 128.9, 128.6, 128.0, 127.9, 127.8, 126.8, 126.8, 126.7, 126.3, 124.5, 56.0, 15.9 | major isomer | [(165.9, None, None), (140.7, None, None), (138.5, None, None), (134.2, None, None), (133.2, None, None), (128.9, None, None), (128.6, None, None), (128.0, None, None), (127.9, None, None), (127.8, None, None), (126.8, None, None), (126.8, None, None), (126.7, None, None), (126.3, None, None), (124.5, None, None), (56.... | 19 | 17 | 17 |
10.1002_chem.201002846 | N(=C1/CCc2ccccc21)\Cc1ccccc1 | 16 | 16 | [0.15395024 0.65390631 0.23603862 0.69765626] | [0.14925159 0.64609381 0.85128682 0.84453128] | 1H NMR | 300 MHz | CDCl3 | 7.92 (d, J = 7.5 Hz, 1H), 7.45-7.24 (m, 8H), 4.74 (s, 2H), 3.16-3.12 (m, 2H), 2.84-2.80 (m, 2H) | null | [('d', ['7.5Hz'], '1H', 7.92, 7.92), ('m', [], '8H', 7.45, 7.24), ('s', [], '2H', 4.74, 4.74), ('m', [], '2H', 3.16, 3.12), ('m', [], '2H', 2.84, 2.8)] | 15 | 10 | 15 |
10.1002_chem.201002846 | N(=C1/CCc2ccccc21)\Cc1ccccc1 | 16 | 16 | [0.15395024 0.65390631 0.23603862 0.69765626] | [0.14925159 0.64609381 0.85128682 0.84453128] | 13C NMR | 75 MHz | CDCl3 | 175.1, 149.7, 140.5, 140.0, 131.3, 128.5, 127.8, 127.0, 126.7, 125.6, 122.7, 57.4, 28.5, 28.3 | null | [(175.1, None, None), (149.7, None, None), (140.5, None, None), (140.0, None, None), (131.3, None, None), (128.5, None, None), (127.8, None, None), (127.0, None, None), (126.7, None, None), (125.6, None, None), (122.7, None, None), (57.4, None, None), (28.5, None, None), (28.3, None, None)] | 16 | 14 | 14 |
10.1002_chem.201002846 | CC(C)CN=C1CCCc2ccccc21 | 17 | 17 | [0.15395024 0.37070315 0.24737069 0.42421876] | [0.15090994 0.36914066 0.85515629 0.60585943] | 1H NMR | 300 MHz | CDCl3 | 8.22-8.19 (m, 1H), 7.30-7.20 (m, 2H), 7.12 (d, J = 7.2 Hz, 1H), 3.23 (d, J = 6.9 Hz, 2H), 2.80 (t, J = 6.0 Hz, 2H), 2.55 (t, J = 6.3 Hz, 2H), 2.12-2.01 (m, 1H), 1.98-1.90 (m, 2H), 1.01 (d, J = 6.9 Hz, 6H) | null | [('m', [], '1H', 8.22, 8.19), ('m', [], '2H', 7.3, 7.2), ('d', ['7.2Hz'], '1H', 7.12, 7.12), ('d', ['6.9Hz'], '2H', 3.23, 3.23), ('t', ['6.0Hz'], '2H', 2.8, 2.8), ('t', ['6.3Hz'], '2H', 2.55, 2.55), ('m', [], '1H', 2.12, 2.01), ('m', [], '2H', 1.98, 1.9), ('d', ['6.9Hz'], '6H', 1.01, 1.01)] | 19 | 10 | 19 |
10.1002_chem.201002846 | CC(C)CN=C1CCCc2ccccc21 | 17 | 17 | [0.15395024 0.37070315 0.24737069 0.42421876] | [0.15090994 0.36914066 0.85515629 0.60585943] | 13C NMR | 75 MHz | CDCl3 | 163.9, 140.4, 135.2, 129.5, 128.4, 126.4, 125.7, 59.0, 30.2, 30.0, 28.0, 22.7, 21.1 | null | [(163.9, None, None), (140.4, None, None), (135.2, None, None), (129.5, None, None), (128.4, None, None), (126.4, None, None), (125.7, None, None), (59.0, None, None), (30.2, None, None), (30.0, None, None), (28.0, None, None), (22.7, None, None), (21.1, None, None)] | 14 | 13 | 13 |
10.1002_chem.201002846 | C/N=C1\CCCc2ccccc21 | 17 | 17 | [0.15851071 0.65625 0.22926702 0.70625004] | [0.14980437 0.65468751 0.85073401 0.88906251] | 1H NMR | 300 MHz | CDCl3 | 8.11-8.08 (m, 1H), 7.31-7.20 (m, 2H), 7.20-7.12 (m, 1H), 3.31 (s, 3H), 2.80 (t, J = 6.0 Hz, 2H), 2.57 (t, J = 6.6 Hz, 2H), 1.99-1.91 (m, 2H) | null | [('m', [], '1H', 8.11, 8.08), ('m', [], '2H', 7.31, 7.2), ('m', [], '1H', 7.2, 7.12), ('s', [], '3H', 3.31, 3.31), ('t', ['6.0Hz'], '2H', 2.8, 2.8), ('t', ['6.6Hz'], '2H', 2.57, 2.57), ('m', [], '2H', 1.99, 1.91)] | 13 | 8 | 13 |
10.1002_chem.201002846 | C/N=C1\CCCc2ccccc21 | 17 | 17 | [0.15851071 0.65625 0.22926702 0.70625004] | [0.14980437 0.65468751 0.85073401 0.88906251] | 13C NMR | 75 MHz | CDCl3 | 166.5, 140.4, 134.8, 129.6, 128.4, 126.5, 125.4, 38.5, 29.9, 27.5, 22.5 | null | [(166.5, None, None), (140.4, None, None), (134.8, None, None), (129.6, None, None), (128.4, None, None), (126.5, None, None), (125.4, None, None), (38.5, None, None), (29.9, None, None), (27.5, None, None), (22.5, None, None)] | 11 | 11 | 11 |
10.1002_chem.201002846 | N(=C1/CCOc2ccccc21)\Cc1ccccc1 | 18 | 18 | [0.1517391 0.09731446 0.22581213 0.14882813] | [0.14925159 0.0991211 0.85349793 0.33437501] | 1H NMR | 300 MHz | CDCl3 | 8.21 (dd, J = 8.1 Hz, 1.8 Hz, 1H), 7.42-7.23 (m, 6H), 7.00-6.95 (m, 1H), 6.90 (d, J = 8.4 Hz, 1H), 4.71 (s, 2H), 4.33 (t, J = 6.0 Hz, 2H), 2.82 (t, J = 6.0 Hz, 2H) | null | [('dd', ['8.1Hz', '1.8Hz'], '1H', 8.21, 8.21), ('m', [], '6H', 7.42, 7.23), ('m', [], '1H', 7.0, 6.95), ('d', ['8.4Hz'], '1H', 6.9, 6.9), ('s', [], '2H', 4.71, 4.71), ('t', ['6.0Hz'], '2H', 4.33, 4.33), ('t', ['6.0Hz'], '2H', 2.82, 2.82)] | 15 | 10 | 15 |
10.1002_chem.201002846 | N(=C1/CCOc2ccccc21)\Cc1ccccc1 | 18 | 18 | [0.1517391 0.09731446 0.22581213 0.14882813] | [0.14925159 0.0991211 0.85349793 0.33437501] | 13C NMR | 75 MHz | CDCl3 | 159.5, 158.1, 140.3, 131.9, 128.5, 127.6, 126.7, 126.0, 122.8, 121.4, 117.4, 65.8, 54.4, 27.6 | null | [(159.5, None, None), (158.1, None, None), (140.3, None, None), (131.9, None, None), (128.5, None, None), (127.6, None, None), (126.7, None, None), (126.0, None, None), (122.8, None, None), (121.4, None, None), (117.4, None, None), (65.8, None, None), (54.4, None, None), (27.6, None, None)] | 16 | 14 | 14 |
10.1002_chem.201002846 | CN=C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | 18 | 18 | [0.15146272 0.36328129 0.21945511 0.46484379] | [0.15090994 0.36914066 0.85073401 0.6433594 ] | 1H NMR | 300 MHz | CDCl3 | 8.21-8.19 (m, 1H), 7.36-7.26 (m, 3H), 7.19 (d, J = 2.1 Hz, 1H), 6.91-6.88 (m, 2H), 4.15 (dd, J = 6.6 Hz, 4.5 Hz, 1H), 3.32 (s, 3H), 2.59-2.44 (m, 2H), 2.34-2.24 (m, 1H), 2.18-2.07 (m, 1H) | null | [('m', [], '1H', 8.21, 8.19), ('m', [], '3H', 7.36, 7.26), ('d', ['2.1Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 6.91, 6.88), ('dd', ['6.6Hz', '4.5Hz'], '1H', 4.15, 4.15), ('s', [], '3H', 3.32, 3.32), ('m', [], '2H', 2.59, 2.44), ('m', [], '1H', 2.34, 2.24), ('m', [], '1H', 2.18, 2.07)] | 15 | 11 | 15 |
10.1002_chem.201002846 | CN=C1CCC(c2ccc(Cl)c(Cl)c2)c2ccccc21 | 18 | 18 | [0.15146272 0.36328129 0.21945511 0.46484379] | [0.15090994 0.36914066 0.85073401 0.6433594 ] | 13C NMR | 75 MHz | CDCl3 | 165.6, 144.6, 140.7, 135.0, 132.6, 130.6, 130.5, 130.5, 130.2, 128.9, 128.0, 127.4, 125.7, 44.3, 38.7, 30.5, 24.5 | null | [(165.6, None, None), (144.6, None, None), (140.7, None, None), (135.0, None, None), (132.6, None, None), (130.6, None, None), (130.5, None, None), (130.5, None, None), (130.2, None, None), (128.9, None, None), (128.0, None, None), (127.4, None, None), (125.7, None, None), (44.3, None, None), (38.7, None, None), (30.5,... | 17 | 17 | 17 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(CC)c1ccccc1 | 20 | 20 | [0.16030726 0.38476566 0.24764707 0.43789064] | [0.14925159 0.09550781 0.85128682 0.22382813] | 13C NMR | 75 MHz | CDCl3 | 163.3, 160.1, 156.1, 141.7, 135.8, 128.4, 127.3, 115.1, 114.8, 80.1, 54.1, 46.7, 28.4, 17.8 | null | [(163.3, None, None), (160.1, None, None), (156.1, None, None), (141.7, None, None), (135.8, None, None), (128.4, None, None), (127.3, None, None), (115.1, None, None), (114.8, None, None), (80.1, None, None), (54.1, None, None), (46.7, None, None), (28.4, None, None), (17.8, None, None)] | 21 | 15 | 14 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(CC)c1ccccc1 | 20 | 20 | [0.16030726 0.38476566 0.24764707 0.43789064] | [0.14925159 0.09550781 0.85128682 0.22382813] | 1H NMR | 300 MHz | CDCl3 | 7.29-7.06 (m, 10H), 5.26(b, 1H), 4.31 (b, 1H), 4.06 (d, J = 15.9 Hz, 1H), 1.92-1.83 (m, 2H), 1.40 (s, 9H), 0.86 (t, J = 7.2 Hz, 3H) | null | [('m', [], '10H', 7.29, 7.06), ('br', [], '1H', 5.26, 5.26), ('br', [], '1H', 4.31, 4.31), ('d', ['15.9Hz'], '1H', 4.06, 4.06), ('m', [], '2H', 1.92, 1.83), ('s', [], '9H', 1.4, 1.4), ('t', ['7.2Hz'], '3H', 0.86, 0.86)] | 27 | 11 | 27 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(CC)c1ccccc1 | 20 | 20 | [0.16030726 0.38476566 0.24764707 0.43789064] | [0.14925159 0.09550781 0.85128682 0.22382813] | 13C NMR | 75 MHz | CDCl3 | 156.3, 140.6, 139.9, 128.3, 128.1, 128.0, 127.3, 126.5, 79.8, 60.7, 47.2, 28.4, 24.5, 11.4 | null | [(156.3, None, None), (140.6, None, None), (139.9, None, None), (128.3, None, None), (128.1, None, None), (128.0, None, None), (127.3, None, None), (126.5, None, None), (79.8, None, None), (60.7, None, None), (47.2, None, None), (28.4, None, None), (24.5, None, None), (11.4, None, None)] | 21 | 15 | 14 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(C)cc1 | 20 | 21 | [0.16445314 0.81484376 0.26201944 0.86796878] | [0.14925159 0.09570313 0.85018126 0.22382813] | 13C NMR | 75 MHz | CDCl3 | 156.2, 140.2, 138.8, 136.7, 129.0, 128.1, 127.1, 126.9, 126.5, 79.8, 53.6, 47.2, 28.4, 21.0, 17.9 | null | [(156.2, None, None), (140.2, None, None), (138.8, None, None), (136.7, None, None), (129.0, None, None), (128.1, None, None), (127.1, None, None), (126.9, None, None), (126.5, None, None), (79.8, None, None), (53.6, None, None), (47.2, None, None), (28.4, None, None), (21.0, None, None), (17.9, None, None)] | 21 | 15 | 15 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(C)cc1 | 20 | 21 | [0.16445314 0.81484376 0.26201944 0.86796878] | [0.14925159 0.09570313 0.85018126 0.22382813] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.10 (m, 7H), 6.84 (d, J = 8.7 Hz, 2H), 5.51 (b, 1H), 4.38 (b, 1H), 3.98 (d, J = 17.7 Hz, 1H), 3.78 (s, 3H), 1.41 (d, J = 7.5 Hz, 3H), 1.39 (s, 9H) | null | [('m', [], '7H', 7.26, 7.1), ('d', ['8.7Hz'], '2H', 6.84, 6.84), ('br', [], '1H', 5.51, 5.51), ('br', [], '1H', 4.38, 4.38), ('d', ['17.7Hz'], '1H', 3.98, 3.98), ('s', [], '3H', 3.78, 3.78), ('d', ['7.5Hz'], '3H', 1.41, 1.41), ('s', [], '9H', 1.39, 1.39)] | 27 | 10 | 27 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(C)cc1 | 20 | 21 | [0.16445314 0.81484376 0.26201944 0.86796878] | [0.14925159 0.09570313 0.85018126 0.22382813] | 13C NMR | 75 MHz | CDCl3 | 158.8, 156.2, 140.3, 133.9, 128.5, 128.2, 126.9, 126.9, 126.5, 113.7, 79.9, 55.3, 53.5, 47.1, 28.5, 18.0 | null | [(158.8, None, None), (156.2, None, None), (140.3, None, None), (133.9, None, None), (128.5, None, None), (128.2, None, None), (126.9, None, None), (126.9, None, None), (126.5, None, None), (113.7, None, None), (79.9, None, None), (55.3, None, None), (53.5, None, None), (47.1, None, None), (28.5, None, None), (18.0, No... | 21 | 15 | 16 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(F)cc1 | 21 | 22 | [0.15339747 0.76562507 0.25372768 0.82031257] | [0.14925159 0.09775391 0.85018126 0.18701174] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.11 (m, 9H), 5.46 (b, 1H), 4.41 (b, 1H), 4.03 (d, J = 13.8 Hz, 1H), 1.42 (d, J = 6.9 Hz, 3H), 1.38 (s, 9H) | null | [('m', [], '9H', 7.26, 7.11), ('br', [], '1H', 5.46, 5.46), ('br', [], '1H', 4.41, 4.41), ('d', ['13.8Hz'], '1H', 4.03, 4.03), ('d', ['6.9Hz'], '3H', 1.42, 1.42), ('s', [], '9H', 1.38, 1.38)] | 24 | 9 | 24 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(F)cc1 | 21 | 22 | [0.15339747 0.76562507 0.25372768 0.82031257] | [0.14925159 0.09775391 0.85018126 0.18701174] | 13C NMR | 75 MHz | CDCl3 | 156.0, 140.6, 139.8, 132.9, 128.5, 128.4, 128.3, 126.9, 126.7, 80.1, 53.5, 47.5, 28.4, 17.9 | null | [(156.0, None, None), (140.6, None, None), (139.8, None, None), (132.9, None, None), (128.5, None, None), (128.4, None, None), (128.3, None, None), (126.9, None, None), (126.7, None, None), (80.1, None, None), (53.5, None, None), (47.5, None, None), (28.4, None, None), (17.9, None, None)] | 20 | 14 | 14 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(Cl)cc1 | 22 | 22 | [0.16390035 0.34453128 0.27031119 0.40156251] | [0.14925159 0.6039063 0.85128682 0.69296881] | 1H NMR | 300 MHz | CDCl3 | 7.42-7.39 (m, 2H), 7.28-7.11 (m, 7H), 5.39 (b, 1H), 4.43 (d, J = 13.2 Hz, 1H), 4.05 (d, J = 15.3 Hz, 1H), 1.42 (d, J = 6.9 Hz, 3H), 1.38 (s, 9H) | null | [('m', [], '2H', 7.42, 7.39), ('m', [], '7H', 7.28, 7.11), ('br', [], '1H', 5.39, 5.39), ('d', ['13.2Hz'], '1H', 4.43, 4.43), ('d', ['15.3Hz'], '1H', 4.05, 4.05), ('d', ['6.9Hz'], '3H', 1.42, 1.42), ('s', [], '9H', 1.38, 1.38)] | 24 | 9 | 24 |
10.1002_chem.201002846 | CC(C)(C)OC(=O)N(Cc1ccccc1)C(C)c1ccc(Cl)cc1 | 22 | 22 | [0.16390035 0.34453128 0.27031119 0.40156251] | [0.14925159 0.6039063 0.85128682 0.69296881] | 13C NMR | 75 MHz | CDCl3 | 156.1, 141.2, 139.8, 131.5, 128.9, 128.3, 127.0, 126.8, 121.1, 80.2 | null | [(156.1, None, None), (141.2, None, None), (139.8, None, None), (131.5, None, None), (128.9, None, None), (128.3, None, None), (127.0, None, None), (126.8, None, None), (121.1, None, None), (80.2, None, None)] | 20 | 14 | 10 |
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