Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(=O)n(Cc3ccccc3C#N)nnc2c1 | 5 | 5 | [0.10963542 0.78515632 0.31482213 0.83671878] | [0.33028706 0.77656254 0.89365298 0.85000001] | 1H NMR | 400 MHz | CDCl3 | 8.81 (s, 1H), 8.41-8.40 (m, 2H), 7.73 (d, J = 8.4 Hz, 1H), 7.55 (t, J = 7.8 Hz, 1H), 7.43 (dd, J = 14.2, 7.4 Hz, 2H), 5.86 (s, 2H), 4.03 (s, 3H) | null | [('s', [], '1H', 8.81, 8.81), ('m', [], '2H', 8.41, 8.4), ('d', ['8.4Hz'], '1H', 7.73, 7.73), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('dd', ['14.2Hz', '7.4Hz'], '2H', 7.43, 7.43), ('s', [], '2H', 5.86, 5.86), ('s', [], '3H', 4.03, 4.03)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(=O)n(Cc3ccccc3C#N)nnc2c1 | 5 | 5 | [0.10963542 0.78515632 0.31482213 0.83671878] | [0.33028706 0.77656254 0.89365298 0.85000001] | 13C NMR | 100 MHz | CDCl3 | 164.6, 154.4, 143.7, 138.4, 136.1, 132.95, 132.91, 132.4, 129.9, 128.7, 128.5, 125.5, 122.3, 116.9, 112.4, 52.9, 51.2 | null | [(164.6, None, None), (154.4, None, None), (143.7, None, None), (138.4, None, None), (136.1, None, None), (132.95, None, None), (132.91, None, None), (132.4, None, None), (129.9, None, None), (128.7, None, None), (128.5, None, None), (125.5, None, None), (122.3, None, None), (116.9, None, None), (112.4, None, None), (5... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(=O)n(Cc3ccccc3C#N)nnc2c1 | 6 | 6 | [0.10846174 0.11562501 0.29963334 0.16484376] | [0.10438839 0.10996094 0.89365298 0.21601563] | 1H NMR | 400 MHz | CDCl3 | 8.25 (d, J = 8.8 Hz, 1H), 7.71 (dd, J = 7.8, 1.4 Hz, 1H), 7.55-7.51 (m, 2H), 7.42-7.38 (m, 2H), 7.35 (dd, J = 8.8, 2.4 Hz, 1H), 5.84 (s, 2H), 4.00 (s, 3H) | null | [('d', ['8.8Hz'], '1H', 8.25, 8.25), ('dd', ['7.8Hz', '1.4Hz'], '1H', 7.71, 7.71), ('m', [], '2H', 7.55, 7.51), ('m', [], '2H', 7.42, 7.38), ('dd', ['8.8Hz', '2.4Hz'], '1H', 7.35, 7.35), ('s', [], '2H', 5.84, 5.84), ('s', [], '3H', 4.0, 4.0)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(=O)n(Cc3ccccc3C#N)nnc2c1 | 6 | 6 | [0.10846174 0.11562501 0.29963334 0.16484376] | [0.10438839 0.10996094 0.89365298 0.21601563] | 13C NMR | 100 MHz | CDCl3 | 164.7, 154.9, 146.2, 139.0, 133.0, 132.9, 128.5, 128.3, 126.7, 122.5, 117.0, 113.2, 112.3, 108.6, 56.1, 51.0 | null | [(164.7, None, None), (154.9, None, None), (146.2, None, None), (139.0, None, None), (133.0, None, None), (132.9, None, None), (128.5, None, None), (128.3, None, None), (126.7, None, None), (122.5, None, None), (117.0, None, None), (113.2, None, None), (112.3, None, None), (108.6, None, None), (56.1, None, None), (51.0... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2ccc(F)cc2c1=O | 6 | 6 | [0.11101622 0.25351565 0.27505511 0.30390628] | [0.10507879 0.23183595 0.63848134 0.24394532] | 1H NMR | 600 MHz | CDCl3 | 8.23 (dd, J = 9.0, 4.8 Hz, 1H), 7.98 (dd, J = 7.8, 3.0 Hz, 1H), 7.72 (d, J = 7.8 Hz, 1H), 7.68-7.65 (m, 1H), 7.55 (t, J = 7.8 Hz, 1H), 7.44-7.41 (m, 2H), 5.85 (s, 2H) | null | [('dd', ['9.0Hz', '4.8Hz'], '1H', 8.23, 8.23), ('dd', ['7.8Hz', '3.0Hz'], '1H', 7.98, 7.98), ('d', ['7.8Hz'], '1H', 7.72, 7.72), ('m', [], '1H', 7.68, 7.65), ('t', ['7.8Hz'], '1H', 7.55, 7.55), ('m', [], '2H', 7.44, 7.41), ('s', [], '2H', 5.85, 5.85)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2ccc(F)cc2c1=O | 6 | 6 | [0.11101622 0.25351565 0.27505511 0.30390628] | [0.10507879 0.23183595 0.63848134 0.24394532] | 13C NMR | 150 MHz | CDCl3 | 164.2 (JC-F= 257 Hz), 154.6, 141.2, 138.7, 133.1, 133.0, 131.8, 131.7, 128.8, 128.6, 123.9, 123.7, 122.0 (JC-F= 9 Hz), 117.0, 112.5, 110.6, 110.5, 51.1 | null | [(164.2, None, 257.0), (154.6, None, None), (141.2, None, None), (138.7, None, None), (133.1, None, None), (133.0, None, None), (131.8, None, None), (131.7, None, None), (128.8, None, None), (128.6, None, None), (123.9, None, None), (123.7, None, None), (122.0, None, 9.0), (117.0, None, None), (112.5, None, None), (110... | 15 | 15 | 18 |
10.1021_acs.orglett.3c03142 | COc1ccc2nnn(Cc3ccccc3C#N)c(=O)c2c1 | 6 | 6 | [0.11101622 0.39414065 0.30129029 0.44414065] | [0.10383607 0.38984376 0.89420532 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 8.08 (dd, J = 8.8, 1.2 Hz, 1H), 7.71 (d, J = 8.0 Hz, 1H), 7.66 (s, 1H), 7.54-7.46 (m, 2H), 7.41-7.38 (m, 2H), 5.84 (s, 2H), 3.96 (s, 3H) | null | [('dd', ['8.8Hz', '1.2Hz'], '1H', 8.08, 8.08), ('d', ['8.0Hz'], '1H', 7.71, 7.71), ('s', [], '1H', 7.66, 7.66), ('m', [], '2H', 7.54, 7.46), ('m', [], '2H', 7.41, 7.38), ('s', [], '2H', 5.84, 5.84), ('s', [], '3H', 3.96, 3.96)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc2nnn(Cc3ccccc3C#N)c(=O)c2c1 | 6 | 6 | [0.11101622 0.39414065 0.30129029 0.44414065] | [0.10383607 0.38984376 0.89420532 0.49609379] | 13C NMR | 100 MHz | CDCl3 | 162.6, 155.3, 139.2, 139.0, 132.92, 132.88, 130.3, 128.5, 128.3, 125.0, 121.5, 117.0, 112.4, 104.2, 56.2, 51.0 | null | [(162.6, None, None), (155.3, None, None), (139.2, None, None), (139.0, None, None), (132.92, None, None), (132.88, None, None), (130.3, None, None), (128.5, None, None), (128.3, None, None), (125.0, None, None), (121.5, None, None), (117.0, None, None), (112.4, None, None), (104.2, None, None), (56.2, None, None), (51... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | C(#N)c1ccccc1Cn1nnc2c(OC)cccc2c1=O | 6 | 6 | [0.11184469 0.53710941 0.26124712 0.60039065] | [0.27781671 0.53046879 0.89089138 0.6039063 ] | 1H NMR | 400 MHz | CDCl3 | 7.89 (d, J = 8.0 Hz, 1H), 7.76 (d, J = 7.6 Hz, 1H), 7.72-7.69 (m, 1H), 7.51 (t, J = 8.0 Hz, 1H), 7.40-7.36 (m, 3H), 5.85 (s, 2H), 4.11 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['7.6Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.72, 7.69), ('t', ['8.0Hz'], '1H', 7.51, 7.51), ('m', [], '3H', 7.4, 7.36), ('s', [], '2H', 5.85, 5.85), ('s', [], '3H', 4.11, 4.11)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | C(#N)c1ccccc1Cn1nnc2c(OC)cccc2c1=O | 6 | 6 | [0.11184469 0.53710941 0.26124712 0.60039065] | [0.27781671 0.53046879 0.89089138 0.6039063 ] | 13C NMR | 100 MHz | CDCl3 | 155.6, 155.0, 138.8, 134.5, 133.6, 132.9, 132.8, 128.4, 128.3, 120.9, 116.9, 115.9, 115.4, 112.4, 56.6, 51.1 | null | [(155.6, None, None), (155.0, None, None), (138.8, None, None), (134.5, None, None), (133.6, None, None), (132.9, None, None), (132.8, None, None), (128.4, None, None), (128.3, None, None), (120.9, None, None), (116.9, None, None), (115.9, None, None), (115.4, None, None), (112.4, None, None), (56.6, None, None), (51.1... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | C(#N)c1ccccc1Cn1nnc2cccc(C)c2c1=O | 6 | 6 | [0.11101622 0.67656253 0.25710473 0.72578129] | [0.09444664 0.67031251 0.89144372 0.76093754] | 1H NMR | 600 MHz | CDCl3 | 8.00 (d, J = 8.4 Hz, 1H), 7.80 (t, J = 7.5 Hz, 1H), 7.71 (d, J = 7.8 Hz, 1H), 7.55-7.52 (m, 2H), 7.39 (t, J = 8.7 Hz, 2H), 5.80 (s, 2H), 2.89 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.0, 8.0), ('t', ['7.5Hz'], '1H', 7.8, 7.8), ('d', ['7.8Hz'], '1H', 7.71, 7.71), ('m', [], '2H', 7.55, 7.52), ('t', ['8.7Hz'], '2H', 7.39, 7.39), ('s', [], '2H', 5.8, 5.8), ('s', [], '3H', 2.89, 2.89)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | C(#N)c1ccccc1Cn1nnc2cccc(C)c2c1=O | 6 | 6 | [0.11101622 0.67656253 0.25710473 0.72578129] | [0.09444664 0.67031251 0.89144372 0.76093754] | 13C NMR | 150 MHz | CDCl3 | 155.9, 145.7, 140.3, 139.5, 134.7, 134.4, 133.1, 133.0, 128.4, 128.3, 126.7, 118.1, 117.1, 112.3, 50.9, 22.5 | null | [(155.9, None, None), (145.7, None, None), (140.3, None, None), (139.5, None, None), (134.7, None, None), (134.4, None, None), (133.1, None, None), (133.0, None, None), (128.4, None, None), (128.3, None, None), (126.7, None, None), (118.1, None, None), (117.1, None, None), (112.3, None, None), (50.9, None, None), (22.5... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc(F)c(F)cc2c1=O | 6 | 6 | [0.10825463 0.80078132 0.28140679 0.84921881] | [0.10217911 0.79531251 0.89144372 0.90000006] | 1H NMR | 600 MHz | CDCl3 | 8.11 (dd, J = 9.3, 8.1 Hz, 1H), 7.97 (dd, J = 9.3, 6.9 Hz, 1H), 7.72 (d, J = 6.6 Hz, 1H), 7.57-7.55 (m, 1H), 7.44-7.42 (m, 2H), 5.84 (s, 2H) | null | [('dd', ['9.3Hz', '8.1Hz'], '1H', 8.11, 8.11), ('dd', ['9.3Hz', '6.9Hz'], '1H', 7.97, 7.97), ('d', ['6.6Hz'], '1H', 7.72, 7.72), ('m', [], '1H', 7.57, 7.55), ('m', [], '2H', 7.44, 7.42), ('s', [], '2H', 5.84, 5.84)] | 8 | 7 | 8 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc(F)c(F)cc2c1=O | 6 | 6 | [0.10825463 0.80078132 0.28140679 0.84921881] | [0.10217911 0.79531251 0.89144372 0.90000006] | 13C NMR | 150 MHz | CDCl3 | 155.0 (JC-F= 262 Hz), 154.4 (JC-F= 262 Hz), 152.4 (JC-F= 14 Hz), 141.9 (JC-F= 10 Hz), 138.5, 133.2, 133.1, 128.9, 128.7, 117.8 (JC-F= 7 Hz), 116.9, 116.8, 116.7, 113.3, 113.2, 112.6, 51.3 | null | [(155.0, None, 262.0), (154.4, None, 262.0), (152.4, None, 14.0), (141.9, None, 10.0), (138.5, None, None), (133.2, None, None), (133.1, None, None), (128.9, None, None), (128.7, None, None), (117.8, None, 7.0), (116.9, None, None), (116.8, None, None), (116.7, None, None), (113.3, None, None), (113.2, None, None), (11... | 15 | 15 | 17 |
10.1021_acs.orglett.3c03142 | C(#N)c1ccccc1Cn1nnc2cc(OC)c(OC)cc2c1=O | 7 | 7 | [0.1104639 0.11523438 0.30073797 0.16484376] | [0.10659766 0.10996094 0.89310064 0.21601563] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 7.6 Hz, 1H), 7.63 (s, 1H), 7.55-7.50 (m, 2H), 7.40 (t, J = 7.0 Hz, 2H), 5.84 (s, 2H), 4.07 (s, 3H), 4.03 (s, 3H) | null | [('d', ['7.6Hz'], '1H', 7.72, 7.72), ('s', [], '1H', 7.63, 7.63), ('m', [], '2H', 7.55, 7.5), ('t', ['7.0Hz'], '2H', 7.4, 7.4), ('s', [], '2H', 5.84, 5.84), ('s', [], '3H', 4.07, 4.07), ('s', [], '3H', 4.03, 4.03)] | 14 | 9 | 14 |
10.1021_acs.orglett.3c03142 | C(#N)c1ccccc1Cn1nnc2cc(OC)c(OC)cc2c1=O | 7 | 7 | [0.1104639 0.11523438 0.30073797 0.16484376] | [0.10659766 0.10996094 0.89310064 0.21601563] | 13C NMR | 100 MHz | CDCl3 | 155.03, 155.01, 153.3, 140.7, 139.1, 132.96, 132.89, 128.5, 128.3, 117.1, 114.4, 112.4, 108.1, 103.6, 56.8, 56.7, 51.2 | null | [(155.03, None, None), (155.01, None, None), (153.3, None, None), (140.7, None, None), (139.1, None, None), (132.96, None, None), (132.89, None, None), (128.5, None, None), (128.3, None, None), (117.1, None, None), (114.4, None, None), (112.4, None, None), (108.1, None, None), (103.6, None, None), (56.8, None, None), (... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc3c(cc2c1=O)OCO3 | 7 | 7 | [0.11129238 0.25390627 0.29300549 0.30390628] | [0.10438839 0.23164063 0.76717179 0.24414064] | 1H NMR | 400 MHz | CDCl3 | 7.72 (d, J = 7.6 Hz, 1H), 7.61 (s, 1H), 7.53 (t, J = 7.6 Hz, 1H), 7.46 (s, 1H), 7.40 (t, J = 8.2 Hz, 2H), 6.22 (s, 2H), 5.82 (s, 2H) | null | [('d', ['7.6Hz'], '1H', 7.72, 7.72), ('s', [], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '1H', 7.53, 7.53), ('s', [], '1H', 7.46, 7.46), ('t', ['8.2Hz'], '2H', 7.4, 7.4), ('s', [], '2H', 6.22, 6.22), ('s', [], '2H', 5.82, 5.82)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc3c(cc2c1=O)OCO3 | 7 | 7 | [0.11129238 0.25390627 0.29300549 0.30390628] | [0.10438839 0.23164063 0.76717179 0.24414064] | 13C NMR | 100 MHz | CDCl3 | 154.9, 153.5, 151.7, 142.2, 138.9, 133.0, 132.9, 128.6, 128.3, 117.0, 116.5, 112.4, 106.3, 103.0, 102.0, 51.1 | null | [(154.9, None, None), (153.5, None, None), (151.7, None, None), (142.2, None, None), (138.9, None, None), (133.0, None, None), (132.9, None, None), (128.6, None, None), (128.3, None, None), (117.0, None, None), (116.5, None, None), (112.4, None, None), (106.3, None, None), (103.0, None, None), (102.0, None, None), (51.... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccccc1Cn1nnc2cc3ccccc3cc2c1=O | 7 | 7 | [0.11184469 0.37929689 0.29493861 0.4292969 ] | [0.10549303 0.3746094 0.89144372 0.47968754] | 1H NMR | 400 MHz | CDCl3 | 8.94 (s, 1H), 8.74 (s, 1H), 8.16 (dd, J = 14.4, 7.6 Hz, 2H), 7.78-7.72 (m, 3H), 7.54 (t, J = 7.6 Hz, 1H), 7.46-7.39 (m, 2H), 5.88 (s, 2H) | null | [('s', [], '1H', 8.94, 8.94), ('s', [], '1H', 8.74, 8.74), ('dd', ['14.4Hz', '7.6Hz'], '2H', 8.16, 8.16), ('m', [], '3H', 7.78, 7.72), ('t', ['7.6Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.46, 7.39), ('s', [], '2H', 5.88, 5.88)] | 12 | 11 | 12 |
10.1021_acs.orglett.3c03142 | C(#N)c1cccc(Cl)c1Cn1nnc2ccccc2c1=O | 7 | 7 | [0.1090831 0.51484379 0.26538952 0.57109378] | [0.09223736 0.51484379 0.89310064 0.62031254] | 1H NMR | 600 MHz | CDCl3 | 8.34 (dd, J = 7.8, 1.2 Hz, 1H), 8.12 (d, J = 8.4 Hz, 1H), 7.94 (t, J = 8.1 Hz, 1H), 7.80 (t, J = 7.2 Hz, 1H), 7.67 (d, J = 7.8 Hz, 1H), 7.62 (d, J = 8.4 Hz, 1H), 7.41 (t, J = 8.1 Hz, 1H), 5.89 (s, 2H) | null | [('dd', ['7.8Hz', '1.2Hz'], '1H', 8.34, 8.34), ('d', ['8.4Hz'], '1H', 8.12, 8.12), ('t', ['8.1Hz'], '1H', 7.94, 7.94), ('t', ['7.2Hz'], '1H', 7.8, 7.8), ('d', ['7.8Hz'], '1H', 7.67, 7.67), ('d', ['8.4Hz'], '1H', 7.62, 7.62), ('t', ['8.1Hz'], '1H', 7.41, 7.41), ('s', [], '2H', 5.89, 5.89)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | C(#N)c1cccc(Cl)c1Cn1nnc2ccccc2c1=O | 7 | 7 | [0.1090831 0.51484379 0.26538952 0.57109378] | [0.09223736 0.51484379 0.89310064 0.62031254] | 13C NMR | 150 MHz | CDCl3 | 155.3, 143.8, 136.1, 135.9, 135.0, 134.3, 132.6, 131.7, 129.9, 128.4, 125.2, 119.6, 116.7, 116.6, 49.5 | null | [(155.3, None, None), (143.8, None, None), (136.1, None, None), (135.9, None, None), (135.0, None, None), (134.3, None, None), (132.6, None, None), (131.7, None, None), (129.9, None, None), (128.4, None, None), (125.2, None, None), (119.6, None, None), (116.7, None, None), (116.6, None, None), (49.5, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccc(F)cc1Cn1nnc2ccccc2c1=O | 7 | 7 | [0.11129238 0.65859376 0.266218 0.70859381] | [0.10369799 0.63671875 0.64179528 0.64921878] | 1H NMR | 600 MHz | CDCl3 | 8.37-8.36 (m, 1H), 8.22-8.20 (m, 1H), 8.01-7.98 (m, 1H), 7.86-7.83 (m, 1H), 7.74-7.72 (m, 1H), 7.13-7.10 (m, 2H), 5.84 (s, 2H) | null | [('m', [], '1H', 8.37, 8.36), ('m', [], '1H', 8.22, 8.2), ('m', [], '1H', 8.01, 7.98), ('m', [], '1H', 7.86, 7.83), ('m', [], '1H', 7.74, 7.72), ('m', [], '2H', 7.13, 7.1), ('s', [], '2H', 5.84, 5.84)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccc(F)cc1Cn1nnc2ccccc2c1=O | 7 | 7 | [0.11129238 0.65859376 0.266218 0.70859381] | [0.10369799 0.63671875 0.64179528 0.64921878] | 13C NMR | 150 MHz | CDCl3 | 165.0 (JC-F= 257 Hz), 155.3, 144.1, 142.5 (JC-F= 9 Hz), 135.5, 135.4, 135.3, 132.9, 128.6, 125.2, 119.7, 116.43, 116.37, 116.32, 116.28, 116.2, 108.5, 50.7 | null | [(165.0, None, 257.0), (155.3, None, None), (144.1, None, None), (142.5, None, 9.0), (135.5, None, None), (135.4, None, None), (135.3, None, None), (132.9, None, None), (128.6, None, None), (125.2, None, None), (119.7, None, None), (116.43, None, None), (116.37, None, None), (116.32, None, None), (116.28, None, None), ... | 15 | 15 | 18 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccc(Cl)cc1Cn1nnc2ccccc2c1=O | 7 | 7 | [0.11101622 0.79843756 0.2745028 0.84843753] | [0.28941541 0.79570315 0.89475756 0.85468754] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 8.0 Hz, 1H), 8.21 (d, J = 8.4 Hz, 1H), 8.00 (t, J = 7.8 Hz, 1H), 7.84 (t, J = 7.6 Hz, 1H), 7.65 (d, J = 7.6 Hz, 1H), 7.41-7.38 (m, 2H), 5.82 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 8.36, 8.36), ('d', ['8.4Hz'], '1H', 8.21, 8.21), ('t', ['7.8Hz'], '1H', 8.0, 8.0), ('t', ['7.6Hz'], '1H', 7.84, 7.84), ('d', ['7.6Hz'], '1H', 7.65, 7.65), ('m', [], '2H', 7.41, 7.38), ('s', [], '2H', 5.82, 5.82)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | c1(C#N)ccc(Cl)cc1Cn1nnc2ccccc2c1=O | 7 | 7 | [0.11101622 0.79843756 0.2745028 0.84843753] | [0.28941541 0.79570315 0.89475756 0.85468754] | 13C NMR | 100 MHz | CDCl3 | 155.2, 144.0, 140.7, 139.7, 135.1, 134.0, 132.7, 129.0, 128.9, 128.5, 125.1, 119.6, 116.3, 110.8, 50.7 | null | [(155.2, None, None), (144.0, None, None), (140.7, None, None), (139.7, None, None), (135.1, None, None), (134.0, None, None), (132.7, None, None), (129.0, None, None), (128.9, None, None), (128.5, None, None), (125.1, None, None), (119.6, None, None), (116.3, None, None), (110.8, None, None), (50.7, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | COc1ccc(C#N)c(Cn2nnc3ccccc3c2=O)c1 | 8 | 8 | [0.10659766 0.11328126 0.28969158 0.16269532] | [0.10494071 0.10996094 0.89365298 0.21601563] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 8.5 Hz, 1H), 8.19 (d, J = 8.5 Hz, 1H), 7.97 (t, J = 8.5 Hz, 1H), 7.82 (t, J = 7.8 Hz, 1H), 7.64 (d, J = 9.5 Hz, 1H), 6.89-6.87 (m, 2H), 5.81 (s, 2H), 3.78 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.37, 8.37), ('d', ['8.5Hz'], '1H', 8.19, 8.19), ('t', ['8.5Hz'], '1H', 7.97, 7.97), ('t', ['7.8Hz'], '1H', 7.82, 7.82), ('d', ['9.5Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 6.89, 6.87), ('s', [], '2H', 5.81, 5.81), ('s', [], '3H', 3.78, 3.78)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc(C#N)c(Cn2nnc3ccccc3c2=O)c1 | 8 | 8 | [0.10659766 0.11328126 0.28969158 0.16269532] | [0.10494071 0.10996094 0.89365298 0.21601563] | 13C NMR | 125 MHz | CDCl3 | 162.8, 155.2, 144.0, 140.9, 134.9, 134.8, 132.6, 128.4, 125.1, 119.7, 117.4, 114.7, 113.7, 103.9, 55.6, 51.1 | null | [(162.8, None, None), (155.2, None, None), (144.0, None, None), (140.9, None, None), (134.9, None, None), (134.8, None, None), (132.6, None, None), (128.4, None, None), (125.1, None, None), (119.7, None, None), (117.4, None, None), (114.7, None, None), (113.7, None, None), (103.9, None, None), (55.6, None, None), (51.1... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | c1(C#N)cc(Cl)ccc1Cn1nnc2ccccc2c1=O | 8 | 8 | [0.10901407 0.25468751 0.28416839 0.30390628] | [0.10438839 0.25019532 0.89475756 0.35625003] | 1H NMR | 500 MHz | CDCl3 | 8.36 (d, J = 7.5 Hz, 1H), 8.20 (d, J = 8.0 Hz, 1H), 7.99 (t, J = 8.3 Hz, 1H), 7.83 (t, J = 8.0 Hz, 1H), 7.69 (d, J = 2.0 Hz, 1H), 7.51 (dd, J = 8.5, 2.0 Hz, 1H), 7.41 (d, J = 8.5 Hz, 1H), 5.82 (s, 2H) | null | [('d', ['7.5Hz'], '1H', 8.36, 8.36), ('d', ['8.0Hz'], '1H', 8.2, 8.2), ('t', ['8.3Hz'], '1H', 7.99, 7.99), ('t', ['8.0Hz'], '1H', 7.83, 7.83), ('d', ['2.0Hz'], '1H', 7.69, 7.69), ('dd', ['8.5Hz', '2.0Hz'], '1H', 7.51, 7.51), ('d', ['8.5Hz'], '1H', 7.41, 7.41), ('s', [], '2H', 5.82, 5.82)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | c1(C#N)cc(Cl)ccc1Cn1nnc2ccccc2c1=O | 8 | 8 | [0.10901407 0.25468751 0.28416839 0.30390628] | [0.10438839 0.25019532 0.89475756 0.35625003] | 13C NMR | 125 MHz | CDCl3 | 155.2, 144.0, 137.4, 135.1, 134.5, 133.3, 132.7, 132.5, 130.3, 128.5, 125.1, 119.7, 115.8, 114.1, 50.7 | null | [(155.2, None, None), (144.0, None, None), (137.4, None, None), (135.1, None, None), (134.5, None, None), (133.3, None, None), (132.7, None, None), (132.5, None, None), (130.3, None, None), (128.5, None, None), (125.1, None, None), (119.7, None, None), (115.8, None, None), (114.1, None, None), (50.7, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | c1(C#N)cc(F)ccc1Cn1nnc2ccccc2c1=O | 8 | 8 | [0.1077023 0.39414065 0.2861015 0.44335941] | [0.10273143 0.38984376 0.89420532 0.51250003] | 1H NMR | 600 MHz | CDCl3 | 8.36 (d, J = 8.4 Hz, 1H), 8.19 (d, J = 8.4 Hz, 1H), 7.98 (t, J = 7.8 Hz, 1H), 7.83 (t, J = 7.5 Hz, 1H), 7.49 (dd, J = 8.7, 5.1 Hz, 1H), 7.41 (dd, J = 7.8, 2.4 Hz, 1H), 7.27-7.25 (m, 1H), 5.82 (s, 2H) | null | [('d', ['8.4Hz'], '1H', 8.36, 8.36), ('d', ['8.4Hz'], '1H', 8.19, 8.19), ('t', ['7.8Hz'], '1H', 7.98, 7.98), ('t', ['7.5Hz'], '1H', 7.83, 7.83), ('dd', ['8.7Hz', '5.1Hz'], '1H', 7.49, 7.49), ('dd', ['7.8Hz', '2.4Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.27, 7.25), ('s', [], '2H', 5.82, 5.82)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | c1(C#N)cc(F)ccc1Cn1nnc2ccccc2c1=O | 8 | 8 | [0.1077023 0.39414065 0.2861015 0.44335941] | [0.10273143 0.38984376 0.89420532 0.51250003] | 13C NMR | 150 MHz | CDCl3 | 161.6 (JC-F= 250 Hz), 155.4, 144.2, 135.21, 135.17, 132.8, 131.3 (JC-F= 8 Hz), 128.6, 125.2, 120.8, 120.7, 119.9, 119.81, 119.77, 115.9, 114.2 (JC-F= 9 Hz), 108.5, 50.5 | null | [(161.6, None, 250.0), (155.4, None, None), (144.2, None, None), (135.21, None, None), (135.17, None, None), (132.8, None, None), (131.3, None, 8.0), (128.6, None, None), (125.2, None, None), (120.8, None, None), (120.7, None, None), (119.9, None, None), (119.81, None, None), (119.77, None, None), (115.9, None, None), ... | 15 | 15 | 18 |
10.1021_acs.orglett.3c03142 | C(F)(F)(F)c1ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1 | 8 | 8 | [0.10963542 0.55117189 0.29272935 0.60039065] | [0.10549303 0.54570315 0.89144372 0.65156254] | 1H NMR | 700 MHz | CDCl3 | 8.36 (d, J = 7.7 Hz, 1H), 8.21 (d, J = 8.4 Hz, 1H), 8.00 (t, J = 8.4 Hz, 1H), 7.98 (s, 1H), 7.85 (t, J = 8.0 Hz, 1H), 7.78 (d, J = 8.4 Hz, 1H), 7.58 (d, J = 7.7 Hz, 1H), 5.90 (s, 2H) | null | [('d', ['7.7Hz'], '1H', 8.36, 8.36), ('d', ['8.4Hz'], '1H', 8.21, 8.21), ('t', ['8.4Hz'], '1H', 8.0, 8.0), ('s', [], '1H', 7.98, 7.98), ('t', ['8.0Hz'], '1H', 7.85, 7.85), ('d', ['8.4Hz'], '1H', 7.78, 7.78), ('d', ['7.7Hz'], '1H', 7.58, 7.58), ('s', [], '2H', 5.9, 5.9)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | C(F)(F)(F)c1ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1 | 8 | 8 | [0.10963542 0.55117189 0.29272935 0.60039065] | [0.10549303 0.54570315 0.89144372 0.65156254] | 13C NMR | 175 MHz | CDCl3 | 155.4, 144.1, 142.9, 135.3, 132.9, 131.2 (JC-F= 34 Hz), 130.0 (JC-F= 4 Hz), 129.7 (JC-F= 3 Hz), 129.5, 128.6 125.2, 122.6 (JC-F= 271 Hz), 119.7, 115.7, 113.4, 50.9 | null | [(155.4, None, None), (128.6, None, None), (144.1, None, None), (142.9, None, None), (135.3, None, None), (132.9, None, None), (131.2, None, 34.0), (130.0, None, 4.0), (129.7, None, 3.0), (129.5, None, None), (125.2, None, None), (122.6, None, 271.0), (119.7, None, None), (115.7, None, None), (113.4, None, None), (50.9... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1 | 8 | 8 | [0.11129238 0.69140632 0.31758373 0.73984381] | [0.10273143 0.6667969 0.67382982 0.68007814] | 1H NMR | 500 MHz | CDCl3 | 8.38-8.35 (m, 2H), 8.21 (d, J = 8.5 Hz, 1H), 8.17 (dd, J = 8.3, 1.8 Hz, 1H), 8.00 (t, J = 7.8 Hz, 1H), 7.84 (t, J = 7.5 Hz, 1H), 7.48 (d, J = 8.5 Hz, 1H), 5.90 (s, 2H), 3.94 (s, 3H) | null | [('m', [], '2H', 8.38, 8.35), ('d', ['8.5Hz'], '1H', 8.21, 8.21), ('dd', ['8.3Hz', '1.8Hz'], '1H', 8.17, 8.17), ('t', ['7.8Hz'], '1H', 8.0, 8.0), ('t', ['7.5Hz'], '1H', 7.84, 7.84), ('d', ['8.5Hz'], '1H', 7.48, 7.48), ('s', [], '2H', 5.9, 5.9), ('s', [], '3H', 3.94, 3.94)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COC(=O)c1ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1 | 8 | 8 | [0.11129238 0.69140632 0.31758373 0.73984381] | [0.10273143 0.6667969 0.67382982 0.68007814] | 13C NMR | 125 MHz | CDCl3 | 164.6, 155.3, 144.0, 143.3, 135.2, 134.1, 133.7, 132.8, 130.5, 128.8, 128.5, 125.1, 119.6, 116.2, 112.7, 52.6, 50.9 | null | [(164.6, None, None), (155.3, None, None), (144.0, None, None), (143.3, None, None), (135.2, None, None), (134.1, None, None), (133.7, None, None), (132.8, None, None), (130.5, None, None), (128.8, None, None), (128.5, None, None), (125.1, None, None), (119.6, None, None), (116.2, None, None), (112.7, None, None), (52.... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03142 | c1(OC(=O)c2ccccc2)ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1 | 9 | 9 | [0.11156854 0.29570314 0.29383398 0.34492188] | [0.10328375 0.27226564 0.67548678 0.28554689] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 8.0 Hz, 1H), 8.20 (d, J = 8.0 Hz, 1H), 8.16 (d, J = 8.0 Hz, 2H), 7.98 (t, J = 7.8 Hz, 1H), 7.83 (t, J = 7.5 Hz, 1H), 7.65 (t, J = 7.3 Hz, 1H), 7.60 (s, 1H), 7.56 (d, J = 8.5, 1H), 7.51 (t, J = 7.8, 2H), 7.43 (d, J = 8.5 Hz, 1H), 5.87 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 8.37, 8.37), ('d', ['8.0Hz'], '1H', 8.2, 8.2), ('d', ['8.0Hz'], '2H', 8.16, 8.16), ('t', ['7.8Hz'], '1H', 7.98, 7.98), ('t', ['7.5Hz'], '1H', 7.83, 7.83), ('t', ['7.3Hz'], '1H', 7.65, 7.65), ('s', [], '1H', 7.6, 7.6), ('d', "['8.5Hz']", '1H', 7.56, 7.56), ('t', "['7.8Hz']", '2H', 7.51, 7.51), ('... | 14 | 11 | 14 |
10.1021_acs.orglett.3c03142 | c1(OC(=O)c2ccccc2)ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1 | 9 | 9 | [0.11156854 0.29570314 0.29383398 0.34492188] | [0.10328375 0.27226564 0.67548678 0.28554689] | 13C NMR | 125 MHz | CDCl3 | 164.3, 155.4, 150.5, 144.1, 136.5, 135.2, 134.1, 132.8, 130.5, 130.2, 128.7, 128.6, 128.4, 126.9, 126.2, 125.2, 119.8, 116.3, 113.7, 50.6 | null | [(164.3, None, None), (155.4, None, None), (150.5, None, None), (144.1, None, None), (136.5, None, None), (135.2, None, None), (134.1, None, None), (132.8, None, None), (130.5, None, None), (130.2, None, None), (128.7, None, None), (128.6, None, None), (128.4, None, None), (126.9, None, None), (126.2, None, None), (125... | 22 | 20 | 20 |
10.1021_acs.orglett.3c03142 | O(c1ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1)[Si](C)(C)C(C)(C)C | 9 | 9 | [0.11156854 0.45312504 0.33028706 0.50234376] | [0.10328375 0.42890626 0.80638649 0.44140629] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 7.5 Hz, 1H), 8.19 (d, J = 8.5 Hz, 1H), 7.96 (t, J = 7.8 Hz, 1H), 7.81 (t, J = 7.5 Hz, 1H), 7.36 (d, J = 8.5 Hz, 1H), 7.12 (s, 1H), 6.99 (d, J = 11.0 Hz, 1H), 5.78 (s, 2H), 0.95 (s, 9H), 0.19 (s, 6H) | null | [('d', ['7.5Hz'], '1H', 8.37, 8.37), ('d', ['8.5Hz'], '1H', 8.19, 8.19), ('t', ['7.8Hz'], '1H', 7.96, 7.96), ('t', ['7.5Hz'], '1H', 7.81, 7.81), ('d', ['8.5Hz'], '1H', 7.36, 7.36), ('s', [], '1H', 7.12, 7.12), ('d', ['11.0Hz'], '1H', 6.99, 6.99), ('s', [], '2H', 5.78, 5.78), ('s', [], '9H', 0.95, 0.95), ('s', [], '6H',... | 24 | 10 | 24 |
10.1021_acs.orglett.3c03142 | O(c1ccc(Cn2nnc3ccccc3c2=O)c(C#N)c1)[Si](C)(C)C(C)(C)C | 9 | 9 | [0.11156854 0.45312504 0.33028706 0.50234376] | [0.10328375 0.42890626 0.80638649 0.44140629] | 13C NMR | 125 MHz | CDCl3 | 155.5, 155.3, 144.1, 135.0, 132.6, 131.4, 130.7, 128.4, 125.1, 123.9, 119.8, 116.9, 113.5, 50.5, 25.4, 18.0,-4.6 | null | [(155.5, None, None), (155.3, None, None), (144.1, None, None), (135.0, None, None), (132.6, None, None), (131.4, None, None), (130.7, None, None), (128.4, None, None), (125.1, None, None), (123.9, None, None), (119.8, None, None), (116.9, None, None), (113.5, None, None), (50.5, None, None), (25.4, None, None), (18.0,... | 21 | 18 | 17 |
10.1021_acs.orglett.3c03142 | C(C)(C)(C)c1cc(Cn2nnc3ccccc3c2=O)c(C#N)c(C(C)(C)C)c1 | 9 | 9 | [0.10956638 0.58828126 0.28030216 0.64375004] | [0.10328375 0.56875001 0.70034116 0.58203129] | 1H NMR | 500 MHz | CDCl3 | 8.39 (d, J = 8.0 Hz, 1H), 8.20 (d, J = 8.0 Hz, 1H), 7.97 (t, J = 7.8 Hz, 1H), 7.82 (t, J = 7.5 Hz, 1H), 7.45 (s, 1H), 7.18 (s, 1H), 5.89 (s, 2H), 1.56 (s, 9H), 1.22 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.39, 8.39), ('d', ['8.0Hz'], '1H', 8.2, 8.2), ('t', ['7.8Hz'], '1H', 7.97, 7.97), ('t', ['7.5Hz'], '1H', 7.82, 7.82), ('s', [], '1H', 7.45, 7.45), ('s', [], '1H', 7.18, 7.18), ('s', [], '2H', 5.89, 5.89), ('s', [], '9H', 1.56, 1.56), ('s', [], '9H', 1.22, 1.22)] | 26 | 9 | 26 |
10.1021_acs.orglett.3c03142 | C(C)(C)(C)c1cc(Cn2nnc3ccccc3c2=O)c(C#N)c(C(C)(C)C)c1 | 9 | 9 | [0.10956638 0.58828126 0.28030216 0.64375004] | [0.10328375 0.56875001 0.70034116 0.58203129] | 13C NMR | 125 MHz | CDCl3 | 156.0, 155.4, 154.3, 144.1, 140.8, 135.0, 132.6, 128.5, 125.3, 123.0, 122.8, 119.8, 118.4, 107.7, 51.6, 36.0, 35.3, 30.9, 30.2 | null | [(156.0, None, None), (155.4, None, None), (154.3, None, None), (144.1, None, None), (140.8, None, None), (135.0, None, None), (132.6, None, None), (128.5, None, None), (125.3, None, None), (123.0, None, None), (122.8, None, None), (119.8, None, None), (118.4, None, None), (107.7, None, None), (51.6, None, None), (36.0... | 23 | 19 | 19 |
10.1021_acs.orglett.3c03142 | c1(C#N)cc2c(cc1Cn1nnc3ccccc3c1=O)OCO2 | 9 | 9 | [0.11156854 0.73164067 0.28554919 0.78085943] | [0.30129029 0.72812506 0.89144372 0.78593753] | 1H NMR | 500 MHz | CDCl3 | 8.36 (d, J = 8.0 Hz, 1H), 8.19 (d, J = 8.5 Hz, 1H), 7.97 (t, J = 7.8 Hz, 1H), 7.82 (t, J = 7.8 Hz, 1H), 7.05 (s, 1H), 6.90 (s, 1H), 6.03 (s, 2H), 5.76 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 8.36, 8.36), ('d', ['8.5Hz'], '1H', 8.19, 8.19), ('t', ['7.8Hz'], '1H', 7.97, 7.97), ('t', ['7.8Hz'], '1H', 7.82, 7.82), ('s', [], '1H', 7.05, 7.05), ('s', [], '1H', 6.9, 6.9), ('s', [], '2H', 6.03, 6.03), ('s', [], '2H', 5.76, 5.76)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c03142 | c1(C#N)cc2c(cc1Cn1nnc3ccccc3c1=O)OCO2 | 9 | 9 | [0.11156854 0.73164067 0.28554919 0.78085943] | [0.30129029 0.72812506 0.89144372 0.78593753] | 13C NMR | 125 MHz | CDCl3 | 155.4, 151.9, 147.7, 144.1, 135.4, 135.1, 132.7, 128.5, 125.2, 119.8, 117.3, 111.5, 109.2, 105.2, 102.6, 50.9 | null | [(155.4, None, None), (151.9, None, None), (147.7, None, None), (144.1, None, None), (135.4, None, None), (135.1, None, None), (132.7, None, None), (128.5, None, None), (125.2, None, None), (119.8, None, None), (117.3, None, None), (111.5, None, None), (109.2, None, None), (105.2, None, None), (102.6, None, None), (50.... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | c1(C#N)c(Cn2nnc3ccccc3c2=O)ccc2ccccc12 | 10 | 10 | [0.11101622 0.11240235 0.28113062 0.16767579] | [0.10604534 0.10996094 0.89365298 0.21582033] | 1H NMR | 500 MHz | CDCl3 | 8.35 (d, J = 7.5 Hz, 1H), 8.30 (d, J = 8.5 Hz, 1H), 8.18 (d, J = 8.0 Hz, 1H), 8.00-7.94 (m, 2H), 7.87 (d, J = 8.0 Hz, 1H), 7.81 (t, J = 7.0 Hz, 1H), 7.70 (t, J = 8.0 Hz, 1H), 7.60 (t, J = 7.0 Hz, 1H), 7.52 (d, J = 8.5 Hz, 1H), 6.05 (s, 2H) | null | [('d', ['7.5Hz'], '1H', 8.35, 8.35), ('d', ['8.5Hz'], '1H', 8.3, 8.3), ('d', ['8.0Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 8.0, 7.94), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('t', ['7.0Hz'], '1H', 7.81, 7.81), ('t', ['8.0Hz'], '1H', 7.7, 7.7), ('t', ['7.0Hz'], '1H', 7.6, 7.6), ('d', ['8.5Hz'], '1H', 7.52, 7.52), ('s', [],... | 12 | 11 | 12 |
10.1021_acs.orglett.3c03142 | c1(C#N)c(Cn2nnc3ccccc3c2=O)ccc2ccccc12 | 10 | 10 | [0.11101622 0.11240235 0.28113062 0.16767579] | [0.10604534 0.10996094 0.89365298 0.21582033] | 13C NMR | 125 MHz | CDCl3 | 155.4, 144.1, 139.3, 135.1, 133.3, 132.7, 132.5, 132.2, 129.0, 128.5, 128.4, 127.7, 125.5, 125.2, 124.9, 119.8, 116.0, 110.1, 51.8 | null | [(155.4, None, None), (144.1, None, None), (139.3, None, None), (135.1, None, None), (133.3, None, None), (132.7, None, None), (132.5, None, None), (132.2, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (127.7, None, None), (125.5, None, None), (125.2, None, None), (124.9, None, None), (119... | 19 | 19 | 19 |
10.1021_acs.orglett.3c03142 | COc1c(C#N)c(Cn2nnc3ccccc3c2=O)c(OC)c2ccccc12 | 10 | 10 | [0.10963542 0.25859376 0.28692998 0.31953126] | [0.10714998 0.23164063 0.72685246 0.24414064] | 1H NMR | 500 MHz | CDCl3 | 8.39 (d, J = 8.5 Hz, 1H), 8.22 (d, J = 8.0 Hz, 1H), 8.14 (d, J = 8.0 Hz, 1H), 8.08 (d, J = 8.5 Hz, 1H), 7.94 (t, J = 7.8 Hz, 1H), 7.80 (t, J = 7.5 Hz, 1H), 7.68 (t, J = 7.8 Hz, 1H), 7.63 (t, J = 7.8 Hz, 1H), 5.94 (s, 2H), 4.23 (s, 3H), 3.95 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.39, 8.39), ('d', ['8.0Hz'], '1H', 8.22, 8.22), ('d', ['8.0Hz'], '1H', 8.14, 8.14), ('d', ['8.5Hz'], '1H', 8.08, 8.08), ('t', ['7.8Hz'], '1H', 7.94, 7.94), ('t', ['7.5Hz'], '1H', 7.8, 7.8), ('t', ['7.8Hz'], '1H', 7.68, 7.68), ('t', ['7.8Hz'], '1H', 7.63, 7.63), ('s', [], '2H', 5.94, 5.94), ('s'... | 16 | 11 | 16 |
10.1021_acs.orglett.3c03142 | COc1c(C#N)c(Cn2nnc3ccccc3c2=O)c(OC)c2ccccc12 | 10 | 10 | [0.10963542 0.25859376 0.28692998 0.31953126] | [0.10714998 0.23164063 0.72685246 0.24414064] | 13C NMR | 125 MHz | CDCl3 | 158.8, 155.4, 151.8, 143.9, 134.9, 132.4, 130.8, 129.6, 128.4, 128.3, 127.8, 125.2, 123.5, 122.8, 119.7, 115.3, 102.4, 63.2, 62.6, 46.7 | null | [(158.8, None, None), (155.4, None, None), (151.8, None, None), (143.9, None, None), (134.9, None, None), (132.4, None, None), (130.8, None, None), (129.6, None, None), (128.4, None, None), (128.3, None, None), (127.8, None, None), (125.2, None, None), (123.5, None, None), (122.8, None, None), (119.7, None, None), (115... | 21 | 21 | 20 |
10.1021_acs.orglett.3c03142 | C(#N)c1sccc1Cn1nnc2ccccc2c1=O | 10 | 10 | [0.11101622 0.40937501 0.24799145 0.45937501] | [0.10328375 0.38671879 0.67272519 0.39921878] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 7.5 Hz, 1H), 8.19 (d, J = 8.0 Hz, 1H), 7.97 (t, J = 7.8 Hz, 1H), 7.82 (t, J = 7.5 Hz, 1H), 7.53 (d, J = 5.0 Hz, 1H), 7.19 (d, J = 5.0 Hz, 1H), 5.77 (s, 2H) | null | [('d', ['7.5Hz'], '1H', 8.37, 8.37), ('d', ['8.0Hz'], '1H', 8.19, 8.19), ('t', ['7.8Hz'], '1H', 7.97, 7.97), ('t', ['7.5Hz'], '1H', 7.82, 7.82), ('d', ['5.0Hz'], '1H', 7.53, 7.53), ('d', ['5.0Hz'], '1H', 7.19, 7.19), ('s', [], '2H', 5.77, 5.77)] | 8 | 7 | 8 |
10.1021_acs.orglett.3c03142 | C(#N)c1sccc1Cn1nnc2ccccc2c1=O | 10 | 10 | [0.11101622 0.40937501 0.24799145 0.45937501] | [0.10328375 0.38671879 0.67272519 0.39921878] | 13C NMR | 125 MHz | CDCl3 | 155.2, 146.1, 144.1, 135.1, 132.7, 132.5, 128.5, 128.3, 125.1, 119.7, 112.9, 108.6, 47.1 | null | [(155.2, None, None), (146.1, None, None), (144.1, None, None), (135.1, None, None), (132.7, None, None), (132.5, None, None), (128.5, None, None), (128.3, None, None), (125.1, None, None), (119.7, None, None), (112.9, None, None), (108.6, None, None), (47.1, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c03142 | C(#N)c1ncccc1Cn1nnc2ccccc2c1=O | 10 | 10 | [0.11156854 0.53437504 0.25793321 0.58359377] | [0.10052215 0.53046879 0.89144372 0.63593754] | 1H NMR | 500 MHz | CDCl3 | 8.67 (d, J = 4.5 Hz, 1H), 8.36 (d, J = 7.5 Hz, 1H), 8.21 (d, J = 8.0 Hz, 1H), 8.00 (t, J = 7.8 Hz, 1H), 7.84 (t, J = 8.0 Hz, 2H), 7.48 (dd, J = 8.0, 5.0 Hz, 1H), 5.88 (s, 2H) | null | [('d', ['4.5Hz'], '1H', 8.67, 8.67), ('d', ['7.5Hz'], '1H', 8.36, 8.36), ('d', ['8.0Hz'], '1H', 8.21, 8.21), ('t', ['7.8Hz'], '1H', 8.0, 8.0), ('t', ['8.0Hz'], '2H', 7.84, 7.84), ('dd', ['8.0Hz', '5.0Hz'], '1H', 7.48, 7.48), ('s', [], '2H', 5.88, 5.88)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | C(#N)c1ncccc1Cn1nnc2ccccc2c1=O | 10 | 10 | [0.11156854 0.53437504 0.25793321 0.58359377] | [0.10052215 0.53046879 0.89144372 0.63593754] | 13C NMR | 125 MHz | CDCl3 | 155.2, 150.1, 143.9, 136.8, 135.8, 135.2, 133.4, 132.8, 128.5, 126.7, 124.9, 119.5, 115.4, 49.7 | null | [(155.2, None, None), (150.1, None, None), (143.9, None, None), (136.8, None, None), (135.8, None, None), (135.2, None, None), (133.4, None, None), (132.8, None, None), (128.5, None, None), (126.7, None, None), (124.9, None, None), (119.5, None, None), (115.4, None, None), (49.7, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.3c03142 | C(#N)c1nc2ccccc2cc1Cn1nnc2ccccc2c1=O | 10 | 10 | [0.10935927 0.67421876 0.29134855 0.72421881] | [0.24522985 0.67070315 0.89144372 0.7285157 ] | 1H NMR | 400 MHz | CDCl3 | 8.36 (d, J = 7.6 Hz, 1H), 8.26 (s, 1H), 8.21 (d, J = 8.4 Hz, 1H), 8.16 (d, J = 8.8 Hz, 1H), 7.99 (t, J = 7.6 Hz, 1H), 7.85-7.79 (m, 3H), 7.66 (t, J = 7.6 Hz, 1H), 6.02 (s, 2H) | null | [('d', ['7.6Hz'], '1H', 8.36, 8.36), ('s', [], '1H', 8.26, 8.26), ('d', ['8.4Hz'], '1H', 8.21, 8.21), ('d', ['8.8Hz'], '1H', 8.16, 8.16), ('t', ['7.6Hz'], '1H', 7.99, 7.99), ('m', [], '3H', 7.85, 7.79), ('t', ['7.6Hz'], '1H', 7.66, 7.66), ('s', [], '2H', 6.02, 6.02)] | 11 | 10 | 11 |
10.1021_acs.orglett.3c03142 | C(#N)c1nc2ccccc2cc1Cn1nnc2ccccc2c1=O | 10 | 10 | [0.10935927 0.67421876 0.29134855 0.72421881] | [0.24522985 0.67070315 0.89144372 0.7285157 ] | 13C NMR | 100 MHz | CDCl3 | 155.2, 147.3, 143.9, 136.7, 135.1, 133.5, 132.7, 131.2, 130.2, 129.64, 129.57, 128.5, 128.2, 127.6, 125.1, 119.6, 115.8, 49.8 | null | [(155.2, None, None), (147.3, None, None), (143.9, None, None), (136.7, None, None), (135.1, None, None), (133.5, None, None), (132.7, None, None), (131.2, None, None), (130.2, None, None), (129.64, None, None), (129.57, None, None), (128.5, None, None), (128.2, None, None), (127.6, None, None), (125.1, None, None), (1... | 18 | 18 | 18 |
10.1021_acs.orglett.3c03142 | C(#N)CCCn1nnc2ccccc2c1=O | 10 | 10 | [0.10984254 0.81484376 0.25959018 0.86484381] | [0.09113272 0.81093751 0.8953099 0.90156254] | 1H NMR | 600 MHz | CDCl3 | 8.33 (d, J = 8.4 Hz, 1H), 8.14 (d, J = 8.4 Hz, 1H), 7.95 (t, J = 7.8 Hz, 1H), 7.80 (t, J = 7.5 Hz, 1H), 4.59 (t, J = 6.6 Hz, 2H), 2.50 (t, J = 7.2 Hz, 2H), 2.28 (quint, J = 7.2 Hz, 2H) | null | [('d', ['8.4Hz'], '1H', 8.33, 8.33), ('d', ['8.4Hz'], '1H', 8.14, 8.14), ('t', ['7.8Hz'], '1H', 7.95, 7.95), ('t', ['7.5Hz'], '1H', 7.8, 7.8), ('t', ['6.6Hz'], '2H', 4.59, 4.59), ('t', ['7.2Hz'], '2H', 2.5, 2.5), ('p', ['7.2Hz'], '2H', 2.28, 2.28)] | 10 | 7 | 10 |
10.1021_acs.orglett.3c03142 | C(#N)CCCn1nnc2ccccc2c1=O | 10 | 10 | [0.10984254 0.81484376 0.25959018 0.86484381] | [0.09113272 0.81093751 0.8953099 0.90156254] | 13C NMR | 150 MHz | CDCl3 | 155.6, 144.1, 135.0, 132.6, 128.4, 125.0, 119.6, 118.5, 48.1, 24.8, 14.9 | null | [(155.6, None, None), (144.1, None, None), (135.0, None, None), (132.6, None, None), (128.4, None, None), (125.0, None, None), (119.6, None, None), (118.5, None, None), (48.1, None, None), (24.8, None, None), (14.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.3c03142 | C(#N)CCCCn1nnc2ccccc2c1=O | 11 | 11 | [0.10742615 0.13945314 0.27201737 0.18847658] | [0.28831078 0.13632813 0.89033904 0.19453126] | 1H NMR | 600 MHz | CDCl3 | 8.36 (d, J = 7.8 Hz, 1H), 8.17 (d, J = 7.8 Hz, 1H), 7.96 (t, J = 7.5 Hz, 1H), 7.82 (t, J = 7.5 Hz, 1H), 4.53 (t, J = 6.9 Hz, 2H), 2.46 (t, J = 7.2 Hz, 2H), 2.11 (quint, J = 7.5 Hz, 2H), 1.79 (quint, J = 7.5 Hz, 2H) | null | [('d', ['7.8Hz'], '1H', 8.36, 8.36), ('d', ['7.8Hz'], '1H', 8.17, 8.17), ('t', ['7.5Hz'], '1H', 7.96, 7.96), ('t', ['7.5Hz'], '1H', 7.82, 7.82), ('t', ['6.9Hz'], '2H', 4.53, 4.53), ('t', ['7.2Hz'], '2H', 2.46, 2.46), ('p', ['7.5Hz'], '2H', 2.11, 2.11), ('p', ['7.5Hz'], '2H', 1.79, 1.79)] | 12 | 8 | 12 |
10.1021_acs.orglett.3c03142 | C(#N)CCCCn1nnc2ccccc2c1=O | 11 | 11 | [0.10742615 0.13945314 0.27201737 0.18847658] | [0.28831078 0.13632813 0.89033904 0.19453126] | 13C NMR | 150 MHz | CDCl3 | 155.6, 144.2, 134.9, 132.5, 128.4, 125.1, 119.7, 119.1, 48.4, 27.8, 22.5, 16.7 | null | [(155.6, None, None), (144.2, None, None), (134.9, None, None), (132.5, None, None), (128.4, None, None), (125.1, None, None), (119.7, None, None), (119.1, None, None), (48.4, None, None), (27.8, None, None), (22.5, None, None), (16.7, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccccc1-2 | 11 | 11 | [0.10991158 0.31933594 0.23142187 0.37675784] | [0.10494071 0.31914065 0.89144372 0.42421876] | 1H NMR | 700 MHz | CDCl3 | 8.38 (d, J = 9.1 Hz, 1H), 8.18 (d, J = 7.7 Hz, 1H), 7.83 (d, J = 7.7 Hz, 1H), 7.78 (t, J = 8.4 Hz, 1H), 7.65-7.63 (m, 2H), 7.58 (t, J = 8.1 Hz, 1H), 7.49 (t, J = 8.1 Hz, 1H), 5.15 (s, 2H) | null | [('d', ['9.1Hz'], '1H', 8.38, 8.38), ('d', ['7.7Hz'], '1H', 8.18, 8.18), ('d', ['7.7Hz'], '1H', 7.83, 7.83), ('t', ['8.4Hz'], '1H', 7.78, 7.78), ('m', [], '2H', 7.65, 7.63), ('t', ['8.1Hz'], '1H', 7.58, 7.58), ('t', ['8.1Hz'], '1H', 7.49, 7.49), ('s', [], '2H', 5.15, 5.15)] | 10 | 9 | 10 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccccc1-2 | 11 | 11 | [0.10991158 0.31933594 0.23142187 0.37675784] | [0.10494071 0.31914065 0.89144372 0.42421876] | 13C NMR | 175 MHz | CDCl3 | 160.6, 154.9, 149.5, 139.6, 134.2, 132.7, 132.3, 128.9, 127.4, 126.5, 126.4, 123.52, 123.47, 120.6, 49.8 | null | [(160.6, None, None), (154.9, None, None), (149.5, None, None), (139.6, None, None), (134.2, None, None), (132.7, None, None), (132.3, None, None), (128.9, None, None), (127.4, None, None), (126.5, None, None), (126.4, None, None), (123.52, None, None), (123.47, None, None), (120.6, None, None), (49.8, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | O=c1c2ccc(Cl)cc2nc2n1Cc1ccccc1-2 | 11 | 11 | [0.10721903 0.45976565 0.266218 0.51601564] | [0.09444664 0.45937501 0.89641458 0.56406252] | 1H NMR | 500 MHz | CDCl3 | 8.31 (d, J = 8.5 Hz, 1H), 8.17 (d, J = 8.0 Hz, 1H), 7.82 (s, 1H), 7.68-7.64 (m, 2H), 7.60 (t, J = 7.3 Hz, 1H), 7.44 (d, J = 8.5 Hz, 1H), 5.15 (s, 2H) | null | [('d', ['8.5Hz'], '1H', 8.31, 8.31), ('d', ['8.0Hz'], '1H', 8.17, 8.17), ('s', [], '1H', 7.82, 7.82), ('m', [], '2H', 7.68, 7.64), ('t', ['7.3Hz'], '1H', 7.6, 7.6), ('d', ['8.5Hz'], '1H', 7.44, 7.44), ('s', [], '2H', 5.15, 5.15)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccc(Cl)cc2nc2n1Cc1ccccc1-2 | 11 | 11 | [0.10721903 0.45976565 0.266218 0.51601564] | [0.09444664 0.45937501 0.89641458 0.56406252] | 13C NMR | 125 MHz | CDCl3 | 159.9, 156.0, 150.5, 140.4, 139.7, 132.6, 132.4, 128.9, 127.8, 126.92, 126.89, 123.7, 123.5, 119.0, 49.8 | null | [(159.9, None, None), (156.0, None, None), (150.5, None, None), (140.4, None, None), (139.7, None, None), (132.6, None, None), (132.4, None, None), (128.9, None, None), (127.8, None, None), (126.92, None, None), (126.89, None, None), (123.7, None, None), (123.5, None, None), (119.0, None, None), (49.8, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | O=c1c2ccc(C(F)(F)F)cc2nc2n1Cc1ccccc1-2 | 11 | 11 | [0.10797847 0.59921877 0.25931401 0.65546879] | [0.09389432 0.59882817 0.89144372 0.70468756] | 1H NMR | 600 MHz | CDCl3 | 8.47 (d, J = 8.4 Hz, 1H), 8.17 (d, J = 7.8 Hz, 1H), 8.09 (s, 1H), 7.68-7.63 (m, 3H), 7.60 (t, J = 7.2 Hz, 1H), 5.16 (s, 2H) | null | [('d', ['8.4Hz'], '1H', 8.47, 8.47), ('d', ['7.8Hz'], '1H', 8.17, 8.17), ('s', [], '1H', 8.09, 8.09), ('m', [], '3H', 7.68, 7.63), ('t', ['7.2Hz'], '1H', 7.6, 7.6), ('s', [], '2H', 5.16, 5.16)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccc(C(F)(F)F)cc2nc2n1Cc1ccccc1-2 | 11 | 11 | [0.10797847 0.59921877 0.25931401 0.65546879] | [0.09389432 0.59882817 0.89144372 0.70468756] | 13C NMR | 150 MHz | CDCl3 | 159.8, 156.2, 149.6, 139.7, 135.8 (JC-F= 33 Hz), 132.8, 132.3, 129.1, 127.6, 126.2, 124.9 (JC-F= 4 Hz), 123.7, 123.54, 123.52 (JC-F= 271 Hz), 122.8, 122.2 (JC-F= 3 Hz), 49.9 | null | [(159.8, None, None), (156.2, None, None), (149.6, None, None), (139.7, None, None), (135.8, None, 33.0), (132.8, None, None), (132.3, None, None), (129.1, None, None), (127.6, None, None), (126.2, None, None), (124.9, None, 4.0), (123.7, None, None), (123.54, None, None), (123.52, None, 271.0), (122.8, None, None), (1... | 16 | 16 | 17 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(=O)n3c(nc2c1)-c1ccccc1C3 | 11 | 11 | [0.10742615 0.73984381 0.28941541 0.79609379] | [0.10549303 0.73906253 0.89089138 0.84453128] | 1H NMR | 700 MHz | CDCl3 | 8.48 (s, 1H), 8.41 (d, J = 8.4 Hz, 1H), 8.18 (d, J = 7.7 Hz, 1H), 8.08 (d, J = 9.1 Hz, 1H), 7.67-7.63 (m, 2H), 7.59 (t, J = 7.4 Hz, 1H), 5.15 (s, 2H), 3.99 (s, 3H) | null | [('s', [], '1H', 8.48, 8.48), ('d', ['8.4Hz'], '1H', 8.41, 8.41), ('d', ['7.7Hz'], '1H', 8.18, 8.18), ('d', ['9.1Hz'], '1H', 8.08, 8.08), ('m', [], '2H', 7.67, 7.63), ('t', ['7.4Hz'], '1H', 7.59, 7.59), ('s', [], '2H', 5.15, 5.15), ('s', [], '3H', 3.99, 3.99)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(=O)n3c(nc2c1)-c1ccccc1C3 | 11 | 11 | [0.10742615 0.73984381 0.28941541 0.79609379] | [0.10549303 0.73906253 0.89089138 0.84453128] | 13C NMR | 175 MHz | CDCl3 | 166.1, 160.1, 155.6, 149.4, 139.6, 135.3, 132.6, 132.4, 129.3, 129.0, 126.8, 126.3, 123.7, 123.5, 52.6, 49.8 | null | [(166.1, None, None), (160.1, None, None), (155.6, None, None), (149.4, None, None), (139.6, None, None), (135.3, None, None), (132.6, None, None), (132.4, None, None), (129.3, None, None), (129.0, None, None), (126.8, None, None), (126.3, None, None), (123.7, None, None), (123.5, None, None), (52.6, None, None), (49.8... | 17 | 17 | 16 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(=O)n3c(nc2c1)-c1ccccc1C3 | 12 | 12 | [0.10963542 0.11845704 0.2689796 0.17568361] | [0.28416839 0.11015625 0.89144372 0.18359377] | 1H NMR | 600 MHz | CDCl3 | 8.27 (d, J = 9.0 Hz, 1H), 8.16 (d, J = 7.2 Hz, 1H), 7.64-7.56 (m, 3H), 7.21 (s, 1H), 7.07 (d, J = 7.8 Hz, 1H), 5.13 (s, 2H), 3.95 (s, 3H) | null | [('d', ['9.0Hz'], '1H', 8.27, 8.27), ('d', ['7.2Hz'], '1H', 8.16, 8.16), ('m', [], '3H', 7.64, 7.56), ('s', [], '1H', 7.21, 7.21), ('d', ['7.8Hz'], '1H', 7.07, 7.07), ('s', [], '2H', 5.13, 5.13), ('s', [], '3H', 3.95, 3.95)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(=O)n3c(nc2c1)-c1ccccc1C3 | 12 | 12 | [0.10963542 0.11845704 0.2689796 0.17568361] | [0.28416839 0.11015625 0.89144372 0.18359377] | 13C NMR | 150 MHz | CDCl3 | 164.6, 160.3, 155.6, 151.9, 139.8, 132.7, 132.3, 128.9, 127.9, 123.5, 123.4, 116.5, 114.2, 108.1, 55.7, 49.7 | null | [(164.6, None, None), (160.3, None, None), (155.6, None, None), (151.9, None, None), (139.8, None, None), (132.7, None, None), (132.3, None, None), (128.9, None, None), (127.9, None, None), (123.5, None, None), (123.4, None, None), (116.5, None, None), (114.2, None, None), (108.1, None, None), (55.7, None, None), (49.7... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | O=c1c2cc(F)ccc2nc2n1Cc1ccccc1-2 | 12 | 12 | [0.1090831 0.25039064 0.25682858 0.30664062] | [0.10935927 0.25000002 0.89365298 0.35546879] | 1H NMR | 600 MHz | CDCl3 | 8.15 (d, J = 7.8 Hz, 1H), 8.00 (dd, J = 8.4, 3.0 Hz, 1H), 7.82 (dd, J = 9.0, 4.8 Hz, 1H), 7.66-7.62 (m, 2H), 7.58 (t, J = 7.2 Hz, 1H), 7.50 (td, J = 8.4, 3.0 Hz, 1H), 5.14 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 8.15, 8.15), ('dd', ['8.4Hz', '3.0Hz'], '1H', 8.0, 8.0), ('dd', ['9.0Hz', '4.8Hz'], '1H', 7.82, 7.82), ('m', [], '2H', 7.66, 7.62), ('t', ['7.2Hz'], '1H', 7.58, 7.58), ('td', ['8.4Hz', '3.0Hz'], '1H', 7.5, 7.5), ('s', [], '2H', 5.14, 5.14)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2cc(F)ccc2nc2n1Cc1ccccc1-2 | 12 | 12 | [0.1090831 0.25039064 0.25682858 0.30664062] | [0.10935927 0.25000002 0.89365298 0.35546879] | 13C NMR | 150 MHz | CDCl3 | 160.6 (JC-F= 246 Hz), 159.9, 154.4, 146.2, 139.4, 132.5, 132.4, 129.7 (JC-F= 8 Hz), 128.9, 123.5, 123.4, 122.8, 122.7, 121.8 (JC-F= 8 Hz), 111.5, 111.4, 49.8 | null | [(160.6, None, 246.0), (159.9, None, None), (154.4, None, None), (146.2, None, None), (139.4, None, None), (132.5, None, None), (132.4, None, None), (129.7, None, 8.0), (128.9, None, None), (123.5, None, None), (123.4, None, None), (122.8, None, None), (122.7, None, None), (121.8, None, 8.0), (111.5, None, None), (111.... | 15 | 15 | 17 |
10.1021_acs.orglett.3c03142 | COc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3 | 12 | 12 | [0.10963542 0.39609377 0.27671208 0.45312504] | [0.29300549 0.3902344 0.89144372 0.46445315] | 1H NMR | 600 MHz | CDCl3 | 8.16 (d, J = 7.2 Hz, 1H), 7.78-7.76 (m, 2H), 7.63 (d, J = 4.8 Hz, 2H), 7.59-7.56 (m, 1H), 7.40 (dd, J = 9.0, 3.0 Hz, 1H), 5.17 (s, 2H), 3.95 (s, 3H) | null | [('d', ['7.2Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 7.78, 7.76), ('d', ['4.8Hz'], '2H', 7.63, 7.63), ('m', [], '1H', 7.59, 7.56), ('dd', ['9.0Hz', '3.0Hz'], '1H', 7.4, 7.4), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 3.95, 3.95)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc2nc3n(c(=O)c2c1)Cc1ccccc1-3 | 12 | 12 | [0.10963542 0.39609377 0.27671208 0.45312504] | [0.29300549 0.3902344 0.89144372 0.46445315] | 13C NMR | 150 MHz | CDCl3 | 160.5, 158.2, 153.1, 144.1, 139.2, 132.9, 131.9, 129.0, 128.9, 124.5, 123.5, 123.2, 121.4, 106.1, 55.9, 49.8 | null | [(160.5, None, None), (158.2, None, None), (153.1, None, None), (144.1, None, None), (139.2, None, None), (132.9, None, None), (131.9, None, None), (129.0, None, None), (128.9, None, None), (124.5, None, None), (123.5, None, None), (123.2, None, None), (121.4, None, None), (106.1, None, None), (55.9, None, None), (49.8... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | O(C)c1cccc2c(=O)n3c(nc12)-c1ccccc1C3 | 12 | 12 | [0.10887598 0.53554689 0.23418346 0.59882817] | [0.24854379 0.53046879 0.89144372 0.6039063 ] | 1H NMR | 600 MHz | CDCl3 | 8.30 (d, J = 7.8 Hz, 1H), 7.98 (dd, J = 7.8, 1.2 Hz, 1H), 7.63-7.62 (m, 2H), 7.58-7.56 (m, 1H), 7.44 (t, J = 8.1 Hz, 1H), 7.26 (d, J = 7.8 Hz, 1H), 5.17 (s, 2H), 4.07 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.3, 8.3), ('dd', ['7.8Hz', '1.2Hz'], '1H', 7.98, 7.98), ('m', [], '2H', 7.63, 7.62), ('m', [], '1H', 7.58, 7.56), ('t', ['8.1Hz'], '1H', 7.44, 7.44), ('d', ['7.8Hz'], '1H', 7.26, 7.26), ('s', [], '2H', 5.17, 5.17), ('s', [], '3H', 4.07, 4.07)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | O(C)c1cccc2c(=O)n3c(nc12)-c1ccccc1C3 | 12 | 12 | [0.10887598 0.53554689 0.23418346 0.59882817] | [0.24854379 0.53046879 0.89144372 0.6039063 ] | 13C NMR | 150 MHz | CDCl3 | 160.5, 154.5, 154.4, 140.1, 139.6, 132.8, 132.2, 128.7, 126.6, 124.1, 123.3, 121.7, 117.9, 114.1, 56.4, 49.8 | null | [(160.5, None, None), (154.5, None, None), (154.4, None, None), (140.1, None, None), (139.6, None, None), (132.8, None, None), (132.2, None, None), (128.7, None, None), (126.6, None, None), (124.1, None, None), (123.3, None, None), (121.7, None, None), (117.9, None, None), (114.1, None, None), (56.4, None, None), (49.8... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | Cc1cccc2nc3n(c(=O)c12)Cc1ccccc1-3 | 12 | 12 | [0.10935927 0.67187507 0.23473578 0.72812506] | [0.10162679 0.67031251 0.89144372 0.77578126] | 1H NMR | 600 MHz | CDCl3 | 8.18 (d, J = 7.8 Hz, 1H), 7.68 (d, J = 7.8 Hz, 1H), 7.64-7.63 (m, 2H), 7.62 (d, J = 8.4 Hz, 1H), 7.60-7.57(m, 1H), 7.25 (d, J = 7.8 Hz, 1H), 5.12 (s, 2H), 2.96 (s, 3H) | null | [('d', ['7.8Hz'], '1H', 8.18, 8.18), ('d', ['7.8Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.64, 7.63), ('d', ['8.4Hz'], '1H', 7.62, 7.62), ('m', [], '1H', 7.6, 7.57), ('d', ['7.8Hz'], '1H', 7.25, 7.25), ('s', [], '2H', 5.12, 5.12), ('s', [], '3H', 2.96, 2.96)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | Cc1cccc2nc3n(c(=O)c12)Cc1ccccc1-3 | 12 | 12 | [0.10935927 0.67187507 0.23473578 0.72812506] | [0.10162679 0.67031251 0.89144372 0.77578126] | 13C NMR | 150 MHz | CDCl3 | 161.4, 154.6, 151.2, 141.2, 139.7, 133.3, 132.8, 132.2, 129.2, 128.8, 125.7, 123.5, 119.1, 49.8, 23.1 | null | [(161.4, None, None), (154.6, None, None), (151.2, None, None), (141.2, None, None), (139.7, None, None), (133.3, None, None), (132.8, None, None), (132.2, None, None), (129.2, None, None), (128.8, None, None), (125.7, None, None), (123.5, None, None), (119.1, None, None), (49.8, None, None), (23.1, None, None)] | 16 | 16 | 15 |
10.1021_acs.orglett.3c03142 | O=c1c2cc(F)c(F)cc2nc2n1Cc1ccccc1-2 | 12 | 12 | [0.10825463 0.81093751 0.25627624 0.86718757] | [0.09996983 0.81093751 0.89144372 0.90156254] | 1H NMR | 600 MHz | CDCl3 | 8.15 (d, J = 7.8 Hz, 1H), 8.12 (d, J = 9.6 Hz, 1H), 7.69-7.64 (m, 2H), 7.62-7.58 (m, 2H), 5.15 (s, 2H) | null | [('d', ['7.8Hz'], '1H', 8.15, 8.15), ('d', ['9.6Hz'], '1H', 8.12, 8.12), ('m', [], '2H', 7.69, 7.64), ('m', [], '2H', 7.62, 7.58), ('s', [], '2H', 5.15, 5.15)] | 8 | 7 | 8 |
10.1021_acs.orglett.3c03142 | O=c1c2cc(F)c(F)cc2nc2n1Cc1ccccc1-2 | 12 | 12 | [0.10825463 0.81093751 0.25627624 0.86718757] | [0.09996983 0.81093751 0.89144372 0.90156254] | 13C NMR | 150 MHz | CDCl3 | 159.3, 154.8 (JC-F= 256 Hz), 154.7 (JC-F= 263 Hz), 150.2 (JC-F= 14 Hz), 148.5 (JC-F= 14 Hz), 147.4 (JC-F= 11 Hz), 139.5, 132.7, 132.3, 129.1, 123.6, 123.5, 117.5 (JC-F= 6 Hz), 115.2, 115.1, 113.9, 113.8, 49.9 | null | [(159.3, None, None), (154.8, None, 256.0), (154.7, None, 263.0), (150.2, None, 14.0), (148.5, None, 14.0), (147.4, None, 11.0), (139.5, None, None), (132.7, None, None), (132.3, None, None), (129.1, None, None), (123.6, None, None), (123.5, None, None), (117.5, None, 6.0), (115.2, None, None), (115.1, None, None), (11... | 15 | 15 | 18 |
10.1021_acs.orglett.3c03142 | O(C)c1cc2nc3n(c(=O)c2cc1OC)Cc1ccccc1-3 | 13 | 13 | [0.11074007 0.14609375 0.27008423 0.20429688] | [0.11930102 0.21328126 0.64897544 0.22539064] | 1H NMR | 600 MHz | CDCl3 | 8.14 (s, 1H), 7.69-7.57 (m, 4H), 7.23 (s, 1H), 5.14 (s, 2H), 4.02 (s, 6H) | null | [('s', [], '1H', 8.14, 8.14), ('m', [], '4H', 7.69, 7.57), ('s', [], '1H', 7.23, 7.23), ('s', [], '2H', 5.14, 5.14), ('s', [], '6H', 4.02, 4.02)] | 14 | 9 | 14 |
10.1021_acs.orglett.3c03142 | O(C)c1cc2nc3n(c(=O)c2cc1OC)Cc1ccccc1-3 | 13 | 13 | [0.11074007 0.14609375 0.27008423 0.20429688] | [0.11930102 0.21328126 0.64897544 0.22539064] | 13C NMR | 150 MHz | CDCl3 | 160.0, 154.9, 153.9, 148.8, 145.7, 139.4, 132.9, 131.9, 128.8, 123.5, 123.0, 113.9, 107.9, 105.5, 56.32, 56.29, 49.8 | null | [(160.0, None, None), (154.9, None, None), (153.9, None, None), (148.8, None, None), (145.7, None, None), (139.4, None, None), (132.9, None, None), (131.9, None, None), (128.8, None, None), (123.5, None, None), (123.0, None, None), (113.9, None, None), (107.9, None, None), (105.5, None, None), (56.32, None, None), (56.... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03142 | O=c1c2cc3c(cc2nc2n1Cc1ccccc1-2)OCO3 | 13 | 13 | [0.10970447 0.26171877 0.26097098 0.31796877] | [0.27726439 0.26093751 0.89144372 0.33515626] | 1H NMR | 700 MHz | CDCl3 | 8.11 (d, J = 7.7 Hz, 1H), 7.67 (s, 1H), 7.61 (d, J = 4.2 Hz, 2H), 7.57-7.54 (m, 1H), 7.17 (s, 1H), 6.12 (s, 2H), 5.11 (s, 2H) | null | [('d', ['7.7Hz'], '1H', 8.11, 8.11), ('s', [], '1H', 7.67, 7.67), ('d', ['4.2Hz'], '2H', 7.61, 7.61), ('m', [], '1H', 7.57, 7.54), ('s', [], '1H', 7.17, 7.17), ('s', [], '2H', 6.12, 6.12), ('s', [], '2H', 5.11, 5.11)] | 10 | 8 | 10 |
10.1021_acs.orglett.3c03142 | O=c1c2cc3c(cc2nc2n1Cc1ccccc1-2)OCO3 | 13 | 13 | [0.10970447 0.26171877 0.26097098 0.31796877] | [0.27726439 0.26093751 0.89144372 0.33515626] | 13C NMR | 175 MHz | CDCl3 | 159.9, 153.9, 153.4, 147.4, 147.2, 139.4, 132.7, 131.9, 128.8, 123.4, 123.2, 115.5, 105.8, 103.4, 102.2, 49.7 | null | [(159.9, None, None), (153.9, None, None), (153.4, None, None), (147.4, None, None), (147.2, None, None), (139.4, None, None), (132.7, None, None), (131.9, None, None), (128.8, None, None), (123.4, None, None), (123.2, None, None), (115.5, None, None), (105.8, None, None), (103.4, None, None), (102.2, None, None), (49.... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | O=c1c2cc3ccccc3cc2nc2n1Cc1ccccc1-2 | 13 | 13 | [0.11129238 0.40742188 0.26815112 0.46445315] | [0.09389432 0.40078126 0.8925483 0.50625001] | 1H NMR | 500 MHz | CDCl3 | 8.97 (s, 1H), 8.30 (s, 1H), 8.21 (d, J = 7.2 Hz, 1H), 8.07 (d, J = 8.4 Hz, 1H), 8.00 (d, J = 8.4 Hz, 1H), 7.66-7.59 (m, 4H), 7.54-7.51 (m, 1H), 5.18 (s, 2H) | null | [('s', [], '1H', 8.97, 8.97), ('s', [], '1H', 8.3, 8.3), ('d', ['7.2Hz'], '1H', 8.21, 8.21), ('d', ['8.4Hz'], '1H', 8.07, 8.07), ('d', ['8.4Hz'], '1H', 8.0, 8.0), ('m', [], '4H', 7.66, 7.59), ('m', [], '1H', 7.54, 7.51), ('s', [], '2H', 5.18, 5.18)] | 12 | 11 | 12 |
10.1021_acs.orglett.3c03142 | O=c1c2cc3ccccc3cc2nc2n1Cc1ccccc1-2 | 13 | 13 | [0.11129238 0.40742188 0.26815112 0.46445315] | [0.09389432 0.40078126 0.8925483 0.50625001] | 13C NMR | 125 MHz | CDCl3 | 161.1, 154.2, 144.7, 139.7, 136.7, 132.8, 132.4, 131.3, 129.3, 128.9, 128.4, 127.9, 126.2, 125.1, 123.6, 123.5, 119.7, 49.6 | null | [(161.1, None, None), (154.2, None, None), (144.7, None, None), (139.7, None, None), (136.7, None, None), (132.8, None, None), (132.4, None, None), (131.3, None, None), (129.3, None, None), (128.9, None, None), (128.4, None, None), (127.9, None, None), (126.2, None, None), (125.1, None, None), (123.6, None, None), (123... | 19 | 19 | 18 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1c(Cl)cccc1-2 | 13 | 13 | [0.10963542 0.54453127 0.23998283 0.59609376] | [0.10328375 0.54062502 0.89365298 0.63125001] | 1H NMR | 500 MHz | CDCl3 | 8.40 (d, J = 8.0 Hz, 1H), 8.08 (d, J = 7.5 Hz, 1H), 7.84-7.79 (m, 2H), 7.61 (d, J = 8.0 Hz, 1H), 7.57 (d, J = 7.5 Hz, 1H), 7.52 (d, J = 7.8 Hz, 1H), 5.16 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 8.4, 8.4), ('d', ['7.5Hz'], '1H', 8.08, 8.08), ('m', [], '2H', 7.84, 7.79), ('d', ['8.0Hz'], '1H', 7.61, 7.61), ('d', ['7.5Hz'], '1H', 7.57, 7.57), ('d', ['7.8Hz'], '1H', 7.52, 7.52), ('s', [], '2H', 5.16, 5.16)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1c(Cl)cccc1-2 | 13 | 13 | [0.10963542 0.54453127 0.23998283 0.59609376] | [0.10328375 0.54062502 0.89365298 0.63125001] | 13C NMR | 125 MHz | CDCl3 | 160.4, 154.2, 149.3, 138.0, 134.6, 134.4, 132.1, 130.6, 130.0, 127.5, 126.8, 126.6, 121.8, 120.7, 49.3 | null | [(160.4, None, None), (154.2, None, None), (149.3, None, None), (138.0, None, None), (134.6, None, None), (134.4, None, None), (132.1, None, None), (130.6, None, None), (130.0, None, None), (127.5, None, None), (126.8, None, None), (126.6, None, None), (121.8, None, None), (120.7, None, None), (49.3, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc(F)ccc1-2 | 13 | 13 | [0.11004967 0.66875003 0.25033882 0.71875007] | [0.10217911 0.66562506 0.89199596 0.77109381] | 1H NMR | 600 MHz | CDCl3 | 8.37 (d, J = 8.4 Hz, 1H), 8.16 (dd, J = 8.4, 4.8 Hz, 1H), 7.81-7.77 (m, 2H), 7.51-7.48 (m, 1H), 7.31 (d, J = 7.8 Hz, 1H), 7.29 (td, J = 8.7, 1.8 Hz, 1H), 5.14 (s, 2H) | null | [('d', ['8.4Hz'], '1H', 8.37, 8.37), ('dd', ['8.4Hz', '4.8Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 7.81, 7.77), ('m', [], '1H', 7.51, 7.48), ('d', ['7.8Hz'], '1H', 7.31, 7.31), ('td', ['8.7Hz', '1.8Hz'], '1H', 7.29, 7.29), ('s', [], '2H', 5.14, 5.14)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc(F)ccc1-2 | 13 | 13 | [0.11004967 0.66875003 0.25033882 0.71875007] | [0.10217911 0.66562506 0.89199596 0.77109381] | 13C NMR | 150 MHz | CDCl3 | 165.5 (JC-F= 252 Hz), 160.5, 153.9, 149.4, 141.9 (JC-F= 10 Hz), 134.3, 128.8, 127.3, 126.5, 125.6 (JC-F= 10 Hz), 120.4, 116.9 (JC-F= 24 Hz), 110.9 (JC-F= 24 Hz), 49.5 | null | [(165.5, None, 252.0), (160.5, None, None), (153.9, None, None), (149.4, None, None), (141.9, None, 10.0), (134.3, None, None), (128.8, None, None), (127.3, None, None), (126.5, None, None), (125.6, None, 10.0), (120.4, None, None), (116.9, None, 24.0), (110.9, None, 24.0), (49.5, None, None)] | 15 | 15 | 14 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc(Cl)ccc1-2 | 13 | 13 | [0.10853078 0.81171879 0.26594183 0.86328132] | [0.09113272 0.80625006 0.89089138 0.89687501] | 1H NMR | 500 MHz | CDCl3 | 8.39 (d, J = 8.0 Hz, 1H), 8.12 (d, J = 8.0 Hz, 1H), 7.83-7.78 (m, 2H), 7.64 (s, 1H), 7.58 (d, J = 8.5 Hz, 1H), 7.51 (t, J = 7.5 Hz, 1H), 5.15 (s, 2H) | null | [('d', ['8.0Hz'], '1H', 8.39, 8.39), ('d', ['8.0Hz'], '1H', 8.12, 8.12), ('m', [], '2H', 7.83, 7.78), ('s', [], '1H', 7.64, 7.64), ('d', ['8.5Hz'], '1H', 7.58, 7.58), ('t', ['7.5Hz'], '1H', 7.51, 7.51), ('s', [], '2H', 5.15, 5.15)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1cc(Cl)ccc1-2 | 13 | 13 | [0.10853078 0.81171879 0.26594183 0.86328132] | [0.09113272 0.80625006 0.89089138 0.89687501] | 13C NMR | 125 MHz | CDCl3 | 160.5, 153.9, 149.3, 141.1, 138.7, 134.4, 131.3, 129.7, 126.7, 126.5, 124.6, 123.9, 120.5, 49.4 | null | [(160.5, None, None), (153.9, None, None), (149.3, None, None), (141.1, None, None), (138.7, None, None), (134.4, None, None), (131.3, None, None), (129.7, None, None), (126.7, None, None), (126.5, None, None), (124.6, None, None), (123.9, None, None), (120.5, None, None), (49.4, None, None)] | 15 | 15 | 14 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(c1)Cn1c-2nc2ccccc2c1=O | 14 | 14 | [0.10915214 0.11484375 0.2874823 0.16621094] | [0.10494071 0.11015625 0.89144372 0.21640625] | 1H NMR | 500 MHz | CDCl3 | 8.37 (d, J = 8.0 Hz, 1H), 8.10 (d, J = 8.0 Hz, 1H), 7.80-7.75 (m, 2H), 7.47 (t, J = 7.0 Hz, 1H), 7.12-7.10 (m, 2H), 5.11 (s, 2H), 3.93 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.37, 8.37), ('d', ['8.0Hz'], '1H', 8.1, 8.1), ('m', [], '2H', 7.8, 7.75), ('t', ['7.0Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.12, 7.1), ('s', [], '2H', 5.11, 5.11), ('s', [], '3H', 3.93, 3.93)] | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | COc1ccc2c(c1)Cn1c-2nc2ccccc2c1=O | 14 | 14 | [0.10915214 0.11484375 0.2874823 0.16621094] | [0.10494071 0.11015625 0.89144372 0.21640625] | 13C NMR | 125 MHz | CDCl3 | 163.5, 160.7, 154.9, 149.7, 141.9, 134.2, 127.1, 126.5, 125.9, 125.0, 124.8, 120.2, 116.0, 107.9, 55.7, 49.6 | null | [(163.5, None, None), (160.7, None, None), (154.9, None, None), (149.7, None, None), (141.9, None, None), (134.2, None, None), (127.1, None, None), (126.5, None, None), (125.9, None, None), (125.0, None, None), (124.8, None, None), (120.2, None, None), (116.0, None, None), (107.9, None, None), (55.7, None, None), (49.6... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(Cl)cc1-2 | 14 | 14 | [0.10963542 0.25351565 0.2504769 0.30664062] | [0.10355991 0.23164063 0.49681141 0.24394532] | 1H NMR | 600 MHz | CDCl3 | 8.39 (dd, J = 8.1, 0.9 Hz, 1H), 8.19 (d, J = 1.8 Hz, 1H), 7.85-7.80 (m, 2H), 7.62-7.57 (m, 2H), 7.54-7.51 (m, 1H), 5.15 (s, 2H) | null | [('dd', ['8.1Hz', '0.9Hz'], '1H', 8.39, 8.39), ('d', ['1.8Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.85, 7.8), ('m', [], '2H', 7.62, 7.57), ('m', [], '1H', 7.54, 7.51), ('s', [], '2H', 5.15, 5.15)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(Cl)cc1-2 | 14 | 14 | [0.10963542 0.25351565 0.2504769 0.30664062] | [0.10355991 0.23164063 0.49681141 0.24394532] | 13C NMR | 150 MHz | CDCl3 | 160.5, 153.8, 149.3, 137.8, 135.4, 134.5, 134.4, 132.5, 127.6, 126.8, 126.6, 124.8, 123.7, 120.7, 49.5 | null | [(160.5, None, None), (153.8, None, None), (149.3, None, None), (137.8, None, None), (135.4, None, None), (134.5, None, None), (134.4, None, None), (132.5, None, None), (127.6, None, None), (126.8, None, None), (126.6, None, None), (124.8, None, None), (123.7, None, None), (120.7, None, None), (49.5, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(F)cc1-2 | 14 | 14 | [0.10970447 0.37792972 0.25158153 0.43125002] | [0.10328375 0.3746094 0.89199596 0.48007815] | 1H NMR | 600 MHz | CDCl3 | 8.36 (dd, J = 8.1, 0.9 Hz, 1H), 7.84-7.77 (m, 3H), 7.59 (dd, J = 8.4, 4.2 Hz, 1H), 7.52-7.49 (m, 1H), 7.34 (td, J = 8.7, 2.4 Hz, 1H), 5.12 (s, 2H) | null | [('dd', ['8.1Hz', '0.9Hz'], '1H', 8.36, 8.36), ('m', [], '3H', 7.84, 7.77), ('dd', ['8.4Hz', '4.2Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.52, 7.49), ('td', ['8.7Hz', '2.4Hz'], '1H', 7.34, 7.34), ('s', [], '2H', 5.12, 5.12)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(F)cc1-2 | 14 | 14 | [0.10970447 0.37792972 0.25158153 0.43125002] | [0.10328375 0.3746094 0.89199596 0.48007815] | 13C NMR | 150 MHz | CDCl3 | 163.2 (JC-F = 247 Hz), 160.5, 154.0 (JC-F = 4 Hz), 149.3, 135.1, 134.8 (JC-F = 9 Hz), 134.3, 127.5, 126.7, 126.5, 125.0 (JC-F = 9 Hz), 120.6, 120.0, 119.8, 110.3, 110.2, 49.4 | null | [(163.2, None, 247.0), (160.5, None, None), (154.0, None, 4.0), (149.3, None, None), (135.1, None, None), (134.8, None, 9.0), (134.3, None, None), (127.5, None, None), (126.7, None, None), (126.5, None, None), (125.0, None, 9.0), (120.6, None, None), (120.0, None, None), (119.8, None, None), (110.3, None, None), (110.2... | 15 | 15 | 17 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(C(F)(F)F)cc1-2 | 14 | 14 | [0.1090831 0.52578126 0.26318024 0.58203129] | [0.10328375 0.51484379 0.89144372 0.62187503] | 1H NMR | 700 MHz | CDCl3 | 8.47 (s, 1H), 8.39 (d, J = 7.7 Hz, 1H), 7.91 (d, J = 7.7 Hz, 1H), 7.85-7.80 (m, 2H), 7.79 (d, J = 7.7 Hz, 1H), 7.54-7.52 (m, 1H), 5.23 (s, 2H) | null | [('s', [], '1H', 8.47, 8.47), ('d', ['7.7Hz'], '1H', 8.39, 8.39), ('d', ['7.7Hz'], '1H', 7.91, 7.91), ('m', [], '2H', 7.85, 7.8), ('d', ['7.7Hz'], '1H', 7.79, 7.79), ('m', [], '1H', 7.54, 7.52), ('s', [], '2H', 5.23, 5.23)] | 9 | 8 | 9 |
10.1021_acs.orglett.3c03142 | O=c1c2ccccc2nc2n1Cc1ccc(C(F)(F)F)cc1-2 | 14 | 14 | [0.1090831 0.52578126 0.26318024 0.58203129] | [0.10328375 0.51484379 0.89144372 0.62187503] | 13C NMR | 175 MHz | CDCl3 | 160.3, 153.5, 149.1, 142.8, 134.5, 133.6, 131.8 (JC-F= 33 Hz), 128.9 (JC-F= 4 Hz), 127.6, 126.9, 126.5 (JC-F= 8 Hz), 124.2, 123.5 (JC-F= 271 Hz), 120.8 (JC-F= 7 Hz), 120.6, 49.8 | null | [(160.3, None, None), (153.5, None, None), (149.1, None, None), (142.8, None, None), (134.5, None, None), (133.6, None, None), (131.8, None, 33.0), (128.9, None, 4.0), (127.6, None, None), (126.9, None, None), (126.5, None, 8.0), (124.2, None, None), (123.5, None, 271.0), (120.8, None, 7.0), (120.6, None, None), (49.8,... | 16 | 16 | 16 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(c1)-c1nc3ccccc3c(=O)n1C2 | 14 | 14 | [0.10659766 0.65625 0.28223527 0.71250006] | [0.10494071 0.65507815 0.89586224 0.7605469 ] | 1H NMR | 700 MHz | DMSO-d6 | 8.54 (s, 1H), 8.27 (dd, J = 8.1, 1.8 Hz, 1H), 8.24 (dd, J = 7.7, 1.4 Hz, 1H), 7.94 (d, J = 8.4 Hz, 1H), 7.87 (td, J = 7.4, 1.4 Hz, 1H), 7.83 (d, J = 8.4 Hz, 1H), 7.58-7.55 (m, 1H), 5.25 (s, 2H), 3.93 (s, 3H) | null | [('s', [], '1H', 8.54, 8.54), ('dd', ['8.1Hz', '1.8Hz'], '1H', 8.27, 8.27), ('dd', ['7.7Hz', '1.4Hz'], '1H', 8.24, 8.24), ('d', ['8.4Hz'], '1H', 7.94, 7.94), ('td', ['7.4Hz', '1.4Hz'], '1H', 7.87, 7.87), ('d', ['8.4Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.58, 7.55), ('s', [], '2H', 5.25, 5.25), ('s', [], '3H', 3.93, ... | 12 | 9 | 12 |
10.1021_acs.orglett.3c03142 | C(=O)(OC)c1ccc2c(c1)-c1nc3ccccc3c(=O)n1C2 | 14 | 14 | [0.10659766 0.65625 0.28223527 0.71250006] | [0.10494071 0.65507815 0.89586224 0.7605469 ] | 13C NMR | 175 MHz | DMSO-d6 | 165.6, 159.6, 154.4, 149.1, 145.6, 134.6, 133.1, 132.9, 130.4, 127.5, 126.8, 126.1, 125.1, 123.4, 120.7, 52.8, 50.4 | null | [(165.6, None, None), (159.6, None, None), (154.4, None, None), (149.1, None, None), (145.6, None, None), (134.6, None, None), (133.1, None, None), (132.9, None, None), (130.4, None, None), (127.5, None, None), (126.8, None, None), (126.1, None, None), (125.1, None, None), (123.4, None, None), (120.7, None, None), (52.... | 17 | 17 | 17 |
10.1021_acs.orglett.3c03142 | c1(C(C)(C)C)ccc2c(c1)-c1nc3ccccc3c(=O)n1C2 | 14 | 14 | [0.11101622 0.79765628 0.25848553 0.85234378] | [0.27615977 0.79453131 0.89144372 0.85390626] | 1H NMR | 500 MHz | CDCl3 | 8.40 (d, J = 8.0 Hz, 1H), 8.21 (s, 1H), 7.85 (d, J = 8.5 Hz, 1H), 7.80 (t, J = 7.5 Hz, 1H), 7.72 (d, J = 8.0 Hz, 1H), 7.59 (d, J = 8.0 Hz, 1H), 7.50 (t, J = 7.5 Hz, 1H), 5.13 (s, 2H), 1.43 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.4, 8.4), ('s', [], '1H', 8.21, 8.21), ('d', ['8.5Hz'], '1H', 7.85, 7.85), ('t', ['7.5Hz'], '1H', 7.8, 7.8), ('d', ['8.0Hz'], '1H', 7.72, 7.72), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('t', ['7.5Hz'], '1H', 7.5, 7.5), ('s', [], '2H', 5.13, 5.13), ('s', [], '9H', 1.43, 1.43)] | 18 | 9 | 18 |
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