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_jacs.0c04422 | CC(C)(C)c1ccc(CC(=O)CCCS(=O)(=O)c2ccccc2)cc1 | 8 | 8 | [0.3753401 0.71718751 0.62630384 0.76250003] | [0.07904806 0.78359376 0.92370144 0.81328128] | 1H NMR | 600 MHz | CDCl3 | 7.91-7.87 (m, 2H), 7.69-7.64 (m, 1H), 7.61-7.56 (m, 2H), 7.40-7.33 (m, 2H), 7.15-7.09 (dd, J = 8.6, 2.3 Hz, 2H), 3.67-3.62 (m, 2H), 3.14-3.08 (m, 2H), 2.70-2.64 (t, J = 6.8 Hz, 2H), 2.03-1.92 (m, 2H), 1.37-1.28 (m, 9H) | null | [('m', [], '2H', 7.91, 7.87), ('m', [], '1H', 7.69, 7.64), ('m', [], '2H', 7.61, 7.56), ('m', [], '2H', 7.4, 7.33), ('dd', ['8.6Hz', '2.3Hz'], '2H', 7.15, 7.09), ('m', [], '2H', 3.67, 3.62), ('m', [], '2H', 3.14, 3.08), ('t', ['6.8Hz'], '2H', 2.7, 2.64), ('m', [], '2H', 2.03, 1.92), ('m', [], '9H', 1.37, 1.28)] | 26 | 10 | 26 |
10.1021_jacs.0c04422 | CC(C)(C)c1ccc(CC(=O)CCCS(=O)(=O)c2ccccc2)cc1 | 8 | 8 | [0.3753401 0.71718751 0.62630384 0.76250003] | [0.07904806 0.78359376 0.92370144 0.81328128] | 13C NMR | 151 MHz | CDCl3 | 207.1, 150.1, 138.9, 133.8, 130.7, 129.3, 129.0, 128.0, 125.8, 54.9, 49.6, 39.4, 34.5, 31.3, 17.0 | null | [(207.1, None, None), (150.1, None, None), (138.9, None, None), (133.8, None, None), (130.7, None, None), (129.3, None, None), (129.0, None, None), (128.0, None, None), (125.8, None, None), (54.9, None, None), (49.6, None, None), (39.4, None, None), (34.5, None, None), (31.3, None, None), (17.0, None, None)] | 21 | 15 | 15 |
10.1021_jacs.0c04422 | Cc1ccc(S(=O)(=O)NCCC(=O)Cc2ccc(C(C)(C)C)cc2)cc1 | 9 | 9 | [0.38805411 0.11933594 0.61358986 0.18183594] | [0.08015363 0.20351564 0.92314863 0.23320314] | 1H NMR | 600 MHz | CDCl3 | 7.79-7.67 (m, 2H), 7.40-7.29 (m, 4H), 7.14-7.03 (m, 2H), 5.09 (t, J = 6.7 Hz, 1H), 3.63 (s, 2H), 3.12 (q, J = 6.0 Hz, 2H), 2.72 (t, J = 5.7 Hz, 2H), 2.45 (s, 3H), 1.33 (d, J = 1.6 Hz, 9H) | null | [('m', [], '2H', 7.79, 7.67), ('m', [], '4H', 7.4, 7.29), ('m', [], '2H', 7.14, 7.03), ('t', ['6.7Hz'], '1H', 5.09, 5.09), ('s', [], '2H', 3.63, 3.63), ('q', ['6.0Hz'], '2H', 3.12, 3.12), ('t', ['5.7Hz'], '2H', 2.72, 2.72), ('s', [], '3H', 2.45, 2.45), ('d', ['1.6Hz'], '9H', 1.33, 1.33)] | 27 | 10 | 27 |
10.1021_jacs.0c04422 | Cc1ccc(S(=O)(=O)NCCC(=O)Cc2ccc(C(C)(C)C)cc2)cc1 | 9 | 9 | [0.38805411 0.11933594 0.61358986 0.18183594] | [0.08015363 0.20351564 0.92314863 0.23320314] | 13C NMR | 151 MHz | CDCl3 | 208.2, 150.3, 143.5, 136.8, 130.3, 129.8, 129.0, 127.0, 125.8, 49.6, 41.2, 38.1, 34.5, 31.3, 21.6 | null | [(208.2, None, None), (150.3, None, None), (143.5, None, None), (136.8, None, None), (130.3, None, None), (129.8, None, None), (129.0, None, None), (127.0, None, None), (125.8, None, None), (49.6, None, None), (41.2, None, None), (38.1, None, None), (34.5, None, None), (31.3, None, None), (21.6, None, None)] | 21 | 15 | 15 |
10.1021_jacs.0c04422 | CC(=O)Cc1ccc(OC(=O)c2ccccc2)cc1 | 9 | 9 | [0.41624607 0.62734376 0.58429232 0.67265628] | [0.07960085 0.69453129 0.92204313 0.72421881] | 1H NMR | 500 MHz | CDCl3 | 8.28-8.18 (m, 2H), 7.67 (t, J = 7.5 Hz, 1H), 7.55 (t, J = 7.6 Hz, 2H), 7.30 (d, J = 8.5 Hz, 2H), 7.23 (d, J = 8.6 Hz, 2H), 3.76 (s, 2H), 2.22 (s, 3H) | null | [('m', [], '2H', 8.28, 8.18), ('t', ['7.5Hz'], '1H', 7.67, 7.67), ('t', ['7.6Hz'], '2H', 7.55, 7.55), ('d', ['8.5Hz'], '2H', 7.3, 7.3), ('d', ['8.6Hz'], '2H', 7.23, 7.23), ('s', [], '2H', 3.76, 3.76), ('s', [], '3H', 2.22, 2.22)] | 14 | 7 | 14 |
10.1021_jacs.0c04422 | CC(=O)Cc1ccc(OC(=O)c2ccccc2)cc1 | 9 | 9 | [0.41624607 0.62734376 0.58429232 0.67265628] | [0.07960085 0.69453129 0.92204313 0.72421881] | 13C NMR | 151 MHz | CDCl3 | 206.2, 165.2, 150.0, 133.7, 131.8, 130.5, 130.2, 129.4, 128.6, 122.0, 50.3, 29.4 | null | [(206.2, None, None), (165.2, None, None), (150.0, None, None), (133.7, None, None), (131.8, None, None), (130.5, None, None), (130.2, None, None), (129.4, None, None), (128.6, None, None), (122.0, None, None), (50.3, None, None), (29.4, None, None)] | 16 | 12 | 12 |
10.1021_jacs.0c04422 | CC(=O)Cc1ccc(OC(=O)OC(C)(C)C)cc1 | 9 | 10 | [0.4090599 0.84218751 0.59258407 0.88593754] | [0.07904806 0.07070313 0.92370144 0.10195313] | 1H NMR | 600 MHz | CDCl3 | 7.25-7.20 (m, 2H), 7.19-7.14 (m, 2H), 3.71 (s, 2H), 2.18 (s, 3H), 1.58 (s, 9H) | null | [('m', [], '2H', 7.25, 7.2), ('m', [], '2H', 7.19, 7.14), ('s', [], '2H', 3.71, 3.71), ('s', [], '3H', 2.18, 2.18), ('s', [], '9H', 1.58, 1.58)] | 18 | 5 | 18 |
10.1021_jacs.0c04422 | CC(=O)Cc1ccc(OC(=O)OC(C)(C)C)cc1 | 9 | 10 | [0.4090599 0.84218751 0.59258407 0.88593754] | [0.07904806 0.07070313 0.92370144 0.10195313] | 13C NMR | 151 MHz | CDCl3 | 206.1, 151.9, 150.1, 131.7, 130.4, 121.6, 83.7, 50.3, 29.4, 27.7 | null | [(206.1, None, None), (151.9, None, None), (150.1, None, None), (131.7, None, None), (130.4, None, None), (121.6, None, None), (83.7, None, None), (50.3, None, None), (29.4, None, None), (27.7, None, None)] | 14 | 10 | 10 |
10.1021_jacs.0c04422 | CC(=O)Cc1ccc(OC(C)=O)cc1 | 10 | 10 | [0.4123766 0.20156251 0.58926735 0.24609377] | [0.07738971 0.26835939 0.92425424 0.34843753] | 1H NMR | 600 MHz | CDCl3 | 7.23 (d, J = 8.1 Hz, 2H), 7.08 (d, J = 8.1 Hz, 2H), 3.71 (s, 2H), 2.32 (s, 3H), 2.19 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.23, 7.23), ('d', ['8.1Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 3.71, 3.71), ('s', [], '3H', 2.32, 2.32), ('s', [], '3H', 2.19, 2.19)] | 12 | 5 | 12 |
10.1021_jacs.0c04422 | CC(=O)Cc1ccc(OC(C)=O)cc1 | 10 | 10 | [0.4123766 0.20156251 0.58926735 0.24609377] | [0.07738971 0.26835939 0.92425424 0.34843753] | 13C NMR | 151 MHz | CDCl3 | 206.2, 169.5, 149.7, 131.7, 130.4, 121.9, 50.2, 29.4, 21.2 | null | [(206.2, None, None), (169.5, None, None), (149.7, None, None), (131.7, None, None), (130.4, None, None), (121.9, None, None), (50.2, None, None), (29.4, None, None), (21.2, None, None)] | 11 | 9 | 9 |
10.1002_ajoc.202200484 | C(CCCCOC(C1=CC=CC=C1)C(OC)=O)#N | 4 | 4 | [0.15078323 0.13027344 0.24467754 0.20488282] | [0.14802163 0.21914064 0.84946742 0.36054688] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.41(m, 2H), 7.38-7.34 (m, 3H), 4.85 (s, 3H), 3.60-3.56(m, 1H), 3.51-3.48 (m, 1H), 3.53-3.44 (m, 1H), 2.44-2.41 (m, 2H), 1.85-1.79(m, 4H) | null | [('m', [], '2H', 7.43, 7.41), ('m', [], '3H', 7.38, 7.34), ('s', [], '3H', 4.85, 4.85), ('m', [], '1H', 3.6, 3.56), ('m', [], '1H', 3.51, 3.48), ('m', [], '1H', 3.53, 3.44), ('m', [], '2H', 2.44, 2.41), ('m', [], '4H', 1.85, 1.79)] | 17 | 9 | 17 |
10.1002_ajoc.202200484 | C(CCCCOC(C1=CC=CC=C1)C(OC)=O)#N | 4 | 4 | [0.15078323 0.13027344 0.24467754 0.20488282] | [0.14802163 0.21914064 0.84946742 0.36054688] | 13C NMR | 125MHz | CDCl3 | 171.3, 136.4, 128.8, 128.7, 127.1, 119.7, 81.1, 68.5, 52.3, 28.4, 22.5, 16.8 | null | [(171.3, None, None), (136.4, None, None), (128.8, None, None), (128.7, None, None), (127.1, None, None), (119.7, None, None), (81.1, None, None), (68.5, None, None), (52.3, None, None), (28.4, None, None), (22.5, None, None), (16.8, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200484 | C(CCCCOC(C1=CC=CC=C1)C(OCC)=O)#N | 4 | 4 | [0.15078323 0.38085941 0.23860203 0.45507816] | [0.14802163 0.46875004 0.85057205 0.61250004] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 7.1 Hz, 2H), 7.42-7.35 (m, 3H), 4.85 (s, 1H), 4.24-4.14 (m, 2H), 3.63-3.58 (m, 1H), 3.54-3.51(m, 1H), 2.49-2.43 (m, 2H), 1.88-1.79 (m, 4H), 1.24 (t, J = 6.9 Hz, 3H) | null | [('d', ['7.1Hz'], '2H', 7.45, 7.45), ('m', [], '3H', 7.42, 7.35), ('s', [], '1H', 4.85, 4.85), ('m', [], '2H', 4.24, 4.14), ('m', [], '1H', 3.63, 3.58), ('m', [], '1H', 3.54, 3.51), ('m', [], '2H', 2.49, 2.43), ('m', [], '4H', 1.88, 1.79), ('t', ['6.9Hz'], '3H', 1.24, 1.24)] | 19 | 10 | 19 |
10.1002_ajoc.202200484 | C(CCCCOC(C1=CC=CC=C1)C(OCC)=O)#N | 4 | 4 | [0.15078323 0.38085941 0.23860203 0.45507816] | [0.14802163 0.46875004 0.85057205 0.61250004] | 13C NMR | 100 MHz | CDCl3 | 170.8, 136.5, 128.7, 128.6, 127.1, 119.8, 81.1, 68.4, 61.3, 28.4, 22.5, 16.8, 14.1 | null | [(170.8, None, None), (136.5, None, None), (128.7, None, None), (128.6, None, None), (127.1, None, None), (119.8, None, None), (81.1, None, None), (68.4, None, None), (61.3, None, None), (28.4, None, None), (22.5, None, None), (16.8, None, None), (14.1, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCc1ccccc1 | 4 | 4 | [0.15078323 0.62187503 0.26787497 0.69531257] | [0.1474693 0.70937501 0.84781045 0.85468754] | 1H NMR | 400 MHz | CDCl3 | 7.45-7.33 (m, 8H), 7.26-7.21 (m, 2H), 5.21-5.12 (m, 2H), 4.91 (s, 1H), 3.62-3.59 (m, 1H), 3.55-3.51(m, 1H), 2.41 (t, J = 6.7 Hz, 2H), 1.87-1.74 (m, 4H) | null | [('m', [], '8H', 7.45, 7.33), ('m', [], '2H', 7.26, 7.21), ('m', [], '2H', 5.21, 5.12), ('s', [], '1H', 4.91, 4.91), ('m', [], '1H', 3.62, 3.59), ('m', [], '1H', 3.55, 3.51), ('t', ['6.7Hz'], '2H', 2.41, 2.41), ('m', [], '4H', 1.87, 1.74)] | 21 | 12 | 21 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCc1ccccc1 | 4 | 4 | [0.15078323 0.62187503 0.26787497 0.69531257] | [0.1474693 0.70937501 0.84781045 0.85468754] | 13C NMR | 100 MHz | CDCl3 | 170.7, 136.3, 135.4, 128.8, 128.7, 128.5, 128.3, 128.0, 127.1, 119.7, 81.1, 68.5, 66.8, 28.4, 22.5, 16.8 | null | [(170.7, None, None), (136.3, None, None), (135.4, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (128.3, None, None), (128.0, None, None), (127.1, None, None), (119.7, None, None), (81.1, None, None), (68.5, None, None), (66.8, None, None), (28.4, None, None), (22.5, None, None), (16.8, No... | 20 | 16 | 16 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCCc1ccccc1 | 5 | 5 | [0.15078323 0.09404297 0.28389222 0.16767579] | [0.14802163 0.18183594 0.84836274 0.34394532] | 1H NMR | 500 MHz | CDCl3 | 7.39-7.36 (m, 2H), 7.36-7.33 (m, 3H), 7.24-7.21 (m, 3H), 7.08 (d, J = 6.8 Hz, 2H), 4.80 (s, 1H), 4.37-4.31 (m, 2H), 3.53-3.49 (m, 1H), 3.46-3.42 (m, 1H), 2.92-2.84 (m, 2H), 2.39 (t, J = 6.6 Hz, 2H), 1.81-1.75 (m, 4H) | null | [('m', [], '2H', 7.39, 7.36), ('m', [], '3H', 7.36, 7.33), ('m', [], '3H', 7.24, 7.21), ('d', ['6.8Hz'], '2H', 7.08, 7.08), ('s', [], '1H', 4.8, 4.8), ('m', [], '2H', 4.37, 4.31), ('m', [], '1H', 3.53, 3.49), ('m', [], '1H', 3.46, 3.42), ('m', [], '2H', 2.92, 2.84), ('t', ['6.6Hz'], '2H', 2.39, 2.39), ('m', [], '4H', 1... | 23 | 13 | 23 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCCc1ccccc1 | 5 | 5 | [0.15078323 0.09404297 0.28389222 0.16767579] | [0.14802163 0.18183594 0.84836274 0.34394532] | 13C NMR | 125 MHz | CDCl3 | 170.7, 137.5, 136.4, 128.9, 128.7, 128.6, 128.5, 127.1, 126.6, 119.7, 81.1, 68.5, 65.5, 34.9, 28.4, 22.5, 16.8 | null | [(170.7, None, None), (137.5, None, None), (136.4, None, None), (128.9, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (127.1, None, None), (126.6, None, None), (119.7, None, None), (81.1, None, None), (68.5, None, None), (65.5, None, None), (34.9, None, None), (28.4, None, None), (22.5, No... | 21 | 17 | 17 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OC(C)C | 5 | 5 | [0.15105939 0.35351566 0.25544778 0.42695313] | [0.14691699 0.44140629 0.84836274 0.58515629] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 7.1 Hz, 2H), 7.39-7.33 (m, 3H), 5.07-5.03 (m, 1H), 4.82 (s, 1H), 3.62-3.59 (m, 1H), 3.55-3.52 (m, 1H), 2.45 (d, J = 6.9 Hz, 2H), 1.90-1.84 (m, 4H), 1.27 (d, J = 6.3 Hz, 3H), 1.14 (d, J = 6.3 Hz, 3H) | null | [('d', ['7.1Hz'], '2H', 7.45, 7.45), ('m', [], '3H', 7.39, 7.33), ('m', [], '1H', 5.07, 5.03), ('s', [], '1H', 4.82, 4.82), ('m', [], '1H', 3.62, 3.59), ('m', [], '1H', 3.55, 3.52), ('d', ['6.9Hz'], '2H', 2.45, 2.45), ('m', [], '4H', 1.9, 1.84), ('d', ['6.3Hz'], '3H', 1.27, 1.27), ('d', ['6.3Hz'], '3H', 1.14, 1.14)] | 21 | 10 | 21 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OC(C)C | 5 | 5 | [0.15105939 0.35351566 0.25544778 0.42695313] | [0.14691699 0.44140629 0.84836274 0.58515629] | 13C NMR | 100 MHz | CDCl3 | 170.4, 136.6, 128.6, 128.5, 127.0, 119.8, 81.2, 68.9, 68.4, 28.4, 22.6, 21.8, 21.5, 16.8 | null | [(170.4, None, None), (136.6, None, None), (128.6, None, None), (128.5, None, None), (127.0, None, None), (119.8, None, None), (81.2, None, None), (68.9, None, None), (68.4, None, None), (28.4, None, None), (22.6, None, None), (21.8, None, None), (21.5, None, None), (16.8, None, None)] | 16 | 13 | 14 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCCC(C)C | 6 | 6 | [0.15050707 0.09404297 0.29052007 0.16767579] | [0.1474693 0.18183594 0.84946742 0.34433596] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 7.2 Hz, 2H), 7.30-7.25 (m, 3H), 4.75 (s, 1H), 4.06 (t, J = 6.7 Hz, 2H), 3.54-3.49 (m, 1H), 3.45-3.40 (m, 1H), 2.35 (t, J = 6.5 Hz, 2H), 1.79-1.74 (m, 4H), 1.51-1.44 (m, 1H), 1.41-1.36 (m, 2H), 0.77 (t, J = 6.8 Hz, 6H) | null | [('d', ['7.2Hz'], '2H', 7.35, 7.35), ('m', [], '3H', 7.3, 7.25), ('s', [], '1H', 4.75, 4.75), ('t', ['6.7Hz'], '2H', 4.06, 4.06), ('m', [], '1H', 3.54, 3.49), ('m', [], '1H', 3.45, 3.4), ('t', ['6.5Hz'], '2H', 2.35, 2.35), ('m', [], '4H', 1.79, 1.74), ('m', [], '1H', 1.51, 1.44), ('m', [], '2H', 1.41, 1.36), ('t', ['6.... | 25 | 12 | 25 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCCC(C)C | 6 | 6 | [0.15050707 0.09404297 0.29052007 0.16767579] | [0.1474693 0.18183594 0.84946742 0.34433596] | 13C NMR | 101 MHz | CDCl3 | 170.9, 136.5, 128.7, 128.6, 128.5, 127.0, 119.4, 81.2, 68.5, 63.9, 37.1, 28.4, 24.9, 22.5, 22.4, 22.3, 16.8 | null | [(170.9, None, None), (136.5, None, None), (128.7, None, None), (128.6, None, None), (128.5, None, None), (127.0, None, None), (119.4, None, None), (81.2, None, None), (68.5, None, None), (63.9, None, None), (37.1, None, None), (28.4, None, None), (24.9, None, None), (22.5, None, None), (22.4, None, None), (22.3, None,... | 18 | 15 | 17 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCC=C | 6 | 6 | [0.15133554 0.36171876 0.2717412 0.43671876] | [0.1474693 0.45078127 0.84836274 0.59453128] | 1H NMR | 400 MHz | CDCl3 | 7.46 (d, J = 7.2 Hz, 2H), 7.40-7.36 (m, 3H), 5.89-5.83 (m, 1H), 5.24-5.19 (m, 2H), 4.89 (s, 1H), 4.66-4.59 (m, 2H), 3.63-3.59 (m, 1H), 3.55-3.52 (m, 1H), 2.45 (t, J = 6.5 Hz, 2H), 1.88-1.76 (m, 4H) | null | [('d', ['7.2Hz'], '2H', 7.46, 7.46), ('m', [], '3H', 7.4, 7.36), ('m', [], '1H', 5.89, 5.83), ('m', [], '2H', 5.24, 5.19), ('s', [], '1H', 4.89, 4.89), ('m', [], '2H', 4.66, 4.59), ('m', [], '1H', 3.63, 3.59), ('m', [], '1H', 3.55, 3.52), ('t', ['6.5Hz'], '2H', 2.45, 2.45), ('m', [], '4H', 1.88, 1.76)] | 19 | 11 | 19 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(c1ccccc1)C(=O)OCC=C | 6 | 6 | [0.15133554 0.36171876 0.2717412 0.43671876] | [0.1474693 0.45078127 0.84836274 0.59453128] | 13C NMR | 100 MHz | CDCl3 | 170.5, 136.4, 131.5, 128.8, 128.7, 127.1, 119.7, 118.5, 81.1, 68.5, 65.6, 28.4, 22.5, 16.8 | null | [(170.5, None, None), (136.4, None, None), (131.5, None, None), (128.8, None, None), (128.7, None, None), (127.1, None, None), (119.7, None, None), (118.5, None, None), (81.1, None, None), (68.5, None, None), (65.6, None, None), (28.4, None, None), (22.5, None, None), (16.8, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1ccc(OC)cc1)#N | 6 | 6 | [0.15105939 0.59882817 0.31040356 0.6816407 ] | [0.14691699 0.69140632 0.84836274 0.83593757] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.19 (m, 1H), 6.93-6.90 (m, 2H), 6.82-6.79 (m, 1H), 4.75 (s, 1H), 3.74 (s, 3H), 3.64 (s, 3H), 3.52-3.47 (m, 1H), 3.45-3.41 (m, 1H), 2.39-2.34 (m, 2H), 1.83-1.73(m, 4H) | null | [('m', [], '1H', 7.23, 7.19), ('m', [], '2H', 6.93, 6.9), ('m', [], '1H', 6.82, 6.79), ('s', [], '1H', 4.75, 4.75), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 3.64, 3.64), ('m', [], '1H', 3.52, 3.47), ('m', [], '1H', 3.45, 3.41), ('m', [], '2H', 2.39, 2.34), ('m', [], '4H', 1.83, 1.73)] | 19 | 9 | 19 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1ccc(OC)cc1)#N | 6 | 6 | [0.15105939 0.59882817 0.31040356 0.6816407 ] | [0.14691699 0.69140632 0.84836274 0.83593757] | 13C NMR | 100 MHz | CDCl3 | 171.1, 159.8, 137.8, 129.7, 119.5, 114.4, 112.5, 80.9, 68.5, 55.3, 52.3, 28.4, 22.5, 16.9 | null | [(171.1, None, None), (159.8, None, None), (137.8, None, None), (129.7, None, None), (119.5, None, None), (114.4, None, None), (112.5, None, None), (80.9, None, None), (68.5, None, None), (55.3, None, None), (52.3, None, None), (28.4, None, None), (22.5, None, None), (16.9, None, None)] | 15 | 13 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1cccc(OC)c1)#N | 7 | 7 | [0.15078323 0.09199219 0.31067973 0.17148438] | [0.1474693 0.1819336 0.84946742 0.32578127] | 1H NMR | 500 MHz | CDCl3 | 7.28 (t, J = 7.9 Hz, 1H), 7.01-6.98 (m, 2H), 6.89-6.87 (m, 1H), 4.82 (s, 1H), 3.81 (s, 3H), 3.71 (s, 3H), 3.59-3.55 (m, 1H), 3.52-3.48 (m, 1H), 2.42 (t, J = 6.4 Hz, 2H), 1.90-1.75 (m, 4H) | null | [('t', ['7.9Hz'], '1H', 7.28, 7.28), ('m', [], '2H', 7.01, 6.98), ('m', [], '1H', 6.89, 6.87), ('s', [], '1H', 4.82, 4.82), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.59, 3.55), ('m', [], '1H', 3.52, 3.48), ('t', ['6.4Hz'], '2H', 2.42, 2.42), ('m', [], '4H', 1.9, 1.75)] | 19 | 11 | 19 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1cccc(OC)c1)#N | 7 | 7 | [0.15078323 0.09199219 0.31067973 0.17148438] | [0.1474693 0.1819336 0.84946742 0.32578127] | 13C NMR | 125 MHz | CDCl3 | 171.1, 159.9, 137.8, 129.7, 119.5, 114.4, 112.5, 81.0, 68.5, 55.3, 52.3, 28.4, 22.5, 16.8 | null | [(171.1, None, None), (159.9, None, None), (137.8, None, None), (129.7, None, None), (119.5, None, None), (114.4, None, None), (112.5, None, None), (81.0, None, None), (68.5, None, None), (55.3, None, None), (52.3, None, None), (28.4, None, None), (22.5, None, None), (16.8, None, None)] | 15 | 15 | 14 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCC#N)c1ccc(C)cc1 | 7 | 7 | [0.15078323 0.34179691 0.28416839 0.42109376] | [0.14857395 0.43203126 0.85001971 0.57500003] | 1H NMR | 400 MHz | CDCl3 | 7.23 (d, J = 7.9 Hz, 2H), 7.11 (d, J = 7.8 Hz, 2H), 4.74 (s, 1H), 3.63 (s, 3H), 3.51-3.46 (m, 1H), 3.44-3.39 (m, 1H), 2.35-2.32 (m, 2H), 2.28 (s, 3H), 1.78-1.72 (m, 4H) | null | [('d', ['7.9Hz'], '2H', 7.23, 7.23), ('d', ['7.8Hz'], '2H', 7.11, 7.11), ('s', [], '1H', 4.74, 4.74), ('s', [], '3H', 3.63, 3.63), ('m', [], '1H', 3.51, 3.46), ('m', [], '1H', 3.44, 3.39), ('m', [], '2H', 2.35, 2.32), ('s', [], '3H', 2.28, 2.28), ('m', [], '4H', 1.78, 1.72)] | 19 | 9 | 19 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCC#N)c1ccc(C)cc1 | 7 | 7 | [0.15078323 0.34179691 0.28416839 0.42109376] | [0.14857395 0.43203126 0.85001971 0.57500003] | 13C NMR | 100 MHz | CDCl3 | 171.4, 138.7, 133.4, 129.4, 127.1, 119.7, 80.9, 68.3, 52.2, 28.4, 22.5, 21.2, 16.8 | null | [(171.4, None, None), (138.7, None, None), (133.4, None, None), (129.4, None, None), (127.1, None, None), (119.7, None, None), (80.9, None, None), (68.3, None, None), (52.2, None, None), (28.4, None, None), (22.5, None, None), (21.2, None, None), (16.8, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCC#N)c1cccc(C)c1 | 7 | 7 | [0.14940243 0.58320317 0.28444456 0.66210938] | [0.1474693 0.67265628 0.84946742 0.81640632] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.22 (m, 3H), 7.17 (d, J = 7.1 Hz, 1H), 4.83 (s, 1H), 3.73 (s, 3H), 3.61-3.55 (m, 1H), 3.54-3.49 (m, 1H), 2.45-2.43 (m, 2H), 2.38 (s, 3H), 1.89-1.83 (m, 4H) | null | [('m', [], '3H', 7.29, 7.22), ('d', ['7.1Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 4.83, 4.83), ('s', [], '3H', 3.73, 3.73), ('m', [], '1H', 3.61, 3.55), ('m', [], '1H', 3.54, 3.49), ('m', [], '2H', 2.45, 2.43), ('s', [], '3H', 2.38, 2.38), ('m', [], '4H', 1.89, 1.83)] | 19 | 11 | 19 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCC#N)c1cccc(C)c1 | 7 | 7 | [0.14940243 0.58320317 0.28444456 0.66210938] | [0.1474693 0.67265628 0.84946742 0.81640632] | 13C NMR | 100 MHz | CDCl3 | 171.4, 138.5, 136.2, 129.6, 128.6, 127.8, 124.3, 119.7, 81.1, 68.5, 52.3, 28.4, 22.5, 21.4, 16.8 | null | [(171.4, None, None), (138.5, None, None), (136.2, None, None), (129.6, None, None), (128.6, None, None), (127.8, None, None), (124.3, None, None), (119.7, None, None), (81.1, None, None), (68.5, None, None), (52.3, None, None), (28.4, None, None), (22.5, None, None), (21.4, None, None), (16.8, None, None)] | 15 | 15 | 15 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(C(=O)OC)c1ccc(C(C)(C)C)cc1 | 8 | 8 | [0.15133554 0.09003907 0.30156646 0.17226564] | [0.14691699 0.18203126 0.84946742 0.32539063] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.26 (m, 4H), 4.76 (s, 1H), 3.64 (s, 3H), 3.50-3.47 (m, 1H), 3.44-3.39 (m, 1H), 2.35 (t, J = 6.4 Hz, 2H), 1.80-1.73 (m, 4H), 1.24 (s, 9H) | null | [('m', [], '4H', 7.32, 7.26), ('s', [], '1H', 4.76, 4.76), ('s', [], '3H', 3.64, 3.64), ('m', [], '1H', 3.5, 3.47), ('m', [], '1H', 3.44, 3.39), ('t', ['6.4Hz'], '2H', 2.35, 2.35), ('m', [], '4H', 1.8, 1.73), ('s', [], '9H', 1.24, 1.24)] | 25 | 9 | 25 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(C(=O)OC)c1ccc(C(C)(C)C)cc1 | 8 | 8 | [0.15133554 0.09003907 0.30156646 0.17226564] | [0.14691699 0.18203126 0.84946742 0.32539063] | 13C NMR | 100 MHz | CDCl3 | 171.4, 151.8, 133.3, 126.8, 125.7, 119.8, 80.9, 68.4, 52.2, 34.6, 31.3, 28.4, 22.5, 16.8 | null | [(171.4, None, None), (151.8, None, None), (133.3, None, None), (126.8, None, None), (125.7, None, None), (119.8, None, None), (80.9, None, None), (68.4, None, None), (52.2, None, None), (34.6, None, None), (31.3, None, None), (28.4, None, None), (22.5, None, None), (16.8, None, None)] | 18 | 14 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1ccccc1F)#N | 8 | 8 | [0.1502309 0.34218751 0.26787497 0.42109376] | [0.14857395 0.43203126 0.84946742 0.61171876] | 1H NMR | 400 MHz | CDCl3 | 7.37 (t, J = 7.4 Hz, 1H), 7.29-7.24 (m, 1H), 7.10 (t, J = 7.5 Hz, 1H), 7.01 (t, J = 9.1 Hz, 1H), 5.13 (s, 1H), 3.66 (s, 3H), 3.58-3.54 (m, 1H), 3.47-3.43 (m, 1H), 2.34 (t, J = 6.5 Hz, 2H), 1.79-1.67 (m, 4H) | null | [('t', ['7.4Hz'], '1H', 7.37, 7.37), ('m', [], '1H', 7.29, 7.24), ('t', ['7.5Hz'], '1H', 7.1, 7.1), ('t', ['9.1Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 5.13, 5.13), ('s', [], '3H', 3.66, 3.66), ('m', [], '1H', 3.58, 3.54), ('m', [], '1H', 3.47, 3.43), ('t', ['6.5Hz'], '2H', 2.34, 2.34), ('m', [], '4H', 1.79, 1.67)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1ccccc1F)#N | 8 | 8 | [0.1502309 0.34218751 0.26787497 0.42109376] | [0.14857395 0.43203126 0.84946742 0.61171876] | 13C NMR | 100 MHz | CDCl3 | 170.7, 160.4 (d, J = 246.7 Hz), 130.5 (d, J = 8.3 Hz), 128.6 (d, J = 3.2 Hz), 124.6 (d, J = 3.6 Hz), 123.9 (d, J = 14.2 Hz), 119.7, 115.6 (d, J = 21.6 Hz), 74.0 (d, J = 3.1 Hz), 68.9, 52.4, 28.3, 22.4, 16.8 | null | [(170.7, None, None), (160.4, 'd', 246.7), (130.5, 'd', 8.3), (128.6, 'd', 3.2), (124.6, 'd', 3.6), (123.9, 'd', 14.2), (119.7, None, None), (115.6, 'd', 21.6), (74.0, 'd', 3.1), (68.9, None, None), (52.4, None, None), (28.3, None, None), (22.4, None, None), (16.8, None, None)] | 14 | 14 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1cccc(F)c1)#N | 8 | 8 | [0.15078323 0.62890625 0.28831078 0.70859381] | [0.1474693 0.71953128 0.85001971 0.88203129] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.30 (m, 1H), 7.24-7.17(m, 2H), 7.07-7.04 (m, 1H), 4.87 (s, 1H), 3.75 (s, 3H), 3.63-3.59 (m, 1H), 3.53-3.52 (m, 1H), 2.51-2.44 (m, 2H), 1.90-1.84 (m, 4H) | null | [('m', [], '1H', 7.4, 7.3), ('m', [], '2H', 7.24, 7.17), ('m', [], '1H', 7.07, 7.04), ('s', [], '1H', 4.87, 4.87), ('s', [], '3H', 3.75, 3.75), ('m', [], '1H', 3.63, 3.59), ('m', [], '1H', 3.53, 3.52), ('m', [], '2H', 2.51, 2.44), ('m', [], '4H', 1.9, 1.84)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1cccc(F)c1)#N | 8 | 8 | [0.15078323 0.62890625 0.28831078 0.70859381] | [0.1474693 0.71953128 0.85001971 0.88203129] | 13C NMR | 100 MHz | CDCl3 | 170.8, 162.9 (d, J = 245.4 Hz), 138.7 (d, J = 7.3 Hz), 130.2 (d, J = 8.1 Hz), 122.7 (d, J = 3.0 Hz), 119.6, 115.7 (d, J = 20.9 Hz), 114.1 (d, J = 20.9 Hz), 80.4 (d, J = 1.8 Hz), 68.7, 52.4, 28.4, 22.4, 16.9 | null | [(170.8, None, None), (162.9, 'd', 245.4), (138.7, 'd', 7.3), (130.2, 'd', 8.1), (122.7, 'd', 3.0), (119.6, None, None), (115.7, 'd', 20.9), (114.1, 'd', 20.9), (80.4, 'd', 1.8), (68.7, None, None), (52.4, None, None), (28.4, None, None), (22.4, None, None), (16.9, None, None)] | 14 | 14 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1ccc(F)cc1)#N | 9 | 9 | [0.15078323 0.09013672 0.28941541 0.1723633 ] | [0.14912627 0.18183594 0.84946742 0.34238283] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.32 (m, 2H), 6.98 (t, J = 8.5 Hz, 2H), 4.76 (s, 1H), 3.64 (s, 3H), 3.53-3.49 (m, 1H), 3.44-3.41 (m, 1H), 2.36 (t, J = 6.6 Hz, 2H), 1.80-1.68 (m, 4H) | null | [('m', [], '2H', 7.35, 7.32), ('t', ['8.5Hz'], '2H', 6.98, 6.98), ('s', [], '1H', 4.76, 4.76), ('s', [], '3H', 3.64, 3.64), ('m', [], '1H', 3.53, 3.49), ('m', [], '1H', 3.44, 3.41), ('t', ['6.6Hz'], '2H', 2.36, 2.36), ('m', [], '4H', 1.8, 1.68)] | 16 | 8 | 16 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1ccc(F)cc1)#N | 9 | 9 | [0.15078323 0.09013672 0.28941541 0.1723633 ] | [0.14912627 0.18183594 0.84946742 0.34238283] | 13C NMR | 100 MHz | CDCl3 | 171.1, 162.9 (d, J = 246.1 Hz), 132.2 (d, J = 3.2 Hz), 128.9 (d, J = 8.3 Hz), 119.7, 115.6 (d, J = 21.6 Hz), 80.3, 68.6, 52.4, 28.4, 22.5, 16.9 | null | [(171.1, None, None), (162.9, 'd', 246.1), (132.2, 'd', 3.2), (128.9, 'd', 8.3), (119.7, None, None), (115.6, 'd', 21.6), (80.3, None, None), (68.6, None, None), (52.4, None, None), (28.4, None, None), (22.5, None, None), (16.9, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1ccccc1Cl)#N | 9 | 9 | [0.1502309 0.35976564 0.26732263 0.43906252] | [0.14802163 0.45078127 0.84891508 0.59453128] | 1H NMR | 400 MHz | CDCl3 | 7.50-7.48 (m, 1H), 7.43-7.41 (m, 1H), 7.34-7.30 (m, 2H), 5.36 (s, 1H), 3.75 (s, 3H), 3.70-3.65 (m, 1H), 3.56-3.52 (m, 1H), 2.43 (t, J = 6.6 Hz, 2H), 1.88-1.75 (m, 4H) | null | [('m', [], '1H', 7.5, 7.48), ('m', [], '1H', 7.43, 7.41), ('m', [], '2H', 7.34, 7.3), ('s', [], '1H', 5.36, 5.36), ('s', [], '3H', 3.75, 3.75), ('m', [], '1H', 3.7, 3.65), ('m', [], '1H', 3.56, 3.52), ('t', ['6.6Hz'], '2H', 2.43, 2.43), ('m', [], '4H', 1.88, 1.75)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1ccccc1Cl)#N | 9 | 9 | [0.1502309 0.35976564 0.26732263 0.43906252] | [0.14802163 0.45078127 0.84891508 0.59453128] | 13C NMR | 101 MHz | CDCl3 | 170.7, 134.4, 133.8, 129.9, 129.7, 128.7, 127.3, 119.6, 68.9, 52.4, 28.4, 22.4, 16.8 | null | [(170.7, None, None), (134.4, None, None), (133.8, None, None), (129.9, None, None), (129.7, None, None), (128.7, None, None), (127.3, None, None), (119.6, None, None), (68.9, None, None), (52.4, None, None), (28.4, None, None), (22.4, None, None), (16.8, None, None)] | 14 | 14 | 13 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1cccc(Cl)c1)#N | 9 | 9 | [0.15133554 0.61015628 0.29659558 0.68984376] | [0.14691699 0.70078131 0.84836274 0.84375007] | 1H NMR | 500 MHz | CDCl3 | 7.43 (s, 1H), 7.33-7.30 (m, 3H), 4.82 (s, 1H), 3.73 (s, 3H), 3.61-3.57 (m, 1H), 3.52-3.48 (m, 1H), 2.46-2.41 (m, 2H), 1.88-1.77 (m, 4H) | null | [('s', [], '1H', 7.43, 7.43), ('m', [], '3H', 7.33, 7.3), ('s', [], '1H', 4.82, 4.82), ('s', [], '3H', 3.73, 3.73), ('m', [], '1H', 3.61, 3.57), ('m', [], '1H', 3.52, 3.48), ('m', [], '2H', 2.46, 2.41), ('m', [], '4H', 1.88, 1.77)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1cccc(Cl)c1)#N | 9 | 9 | [0.15133554 0.61015628 0.29659558 0.68984376] | [0.14691699 0.70078131 0.84836274 0.84375007] | 13C NMR | 125 MHz | CDCl3 | 170.7, 138.3, 134.6, 130.0, 129.0, 127.2, 125.2, 119.6, 80.4, 68.8, 52.5, 28.4, 22.4, 16.9 | null | [(170.7, None, None), (138.3, None, None), (134.6, None, None), (130.0, None, None), (129.0, None, None), (127.2, None, None), (125.2, None, None), (119.6, None, None), (80.4, None, None), (68.8, None, None), (52.5, None, None), (28.4, None, None), (22.4, None, None), (16.9, None, None)] | 14 | 14 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1ccc(Br)cc1)#N | 10 | 10 | [0.15078323 0.08994141 0.29687175 0.17216798] | [0.14802163 0.1819336 0.84946742 0.32578127] | 1H NMR | 500 MHz | CDCl3 | 7.50 (d, J = 8.4 Hz, 2H), 7.31 (d, J = 8.4 Hz, 2H), 4.81 (s, 1H), 3.71 (s, 3H), 3.61-3.57 (m, 1H), 3.51-3.47 (m, 1H), 2.43 (t, J = 6.6 Hz, 2H), 1.86-1.80 (m, 4H) | null | [('d', ['8.4Hz'], '2H', 7.5, 7.5), ('d', ['8.4Hz'], '2H', 7.31, 7.31), ('s', [], '1H', 4.81, 4.81), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.61, 3.57), ('m', [], '1H', 3.51, 3.47), ('t', ['6.6Hz'], '2H', 2.43, 2.43), ('m', [], '4H', 1.86, 1.8)] | 16 | 8 | 16 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OC)=O)c1ccc(Br)cc1)#N | 10 | 10 | [0.15078323 0.08994141 0.29687175 0.17216798] | [0.14802163 0.1819336 0.84946742 0.32578127] | 13C NMR | 125 MHz | CDCl3 | 170.7, 138.3, 134.6, 130.0, 129.0, 127.2, 125.2, 119.6, 80.4, 68.8, 52.5, 28.4 22.4, 16.9 | null | [(170.7, None, None), (28.4, None, None), (138.3, None, None), (134.6, None, None), (130.0, None, None), (129.0, None, None), (127.2, None, None), (125.2, None, None), (119.6, None, None), (80.4, None, None), (68.8, None, None), (52.5, None, None), (22.4, None, None), (16.9, None, None)] | 14 | 12 | 14 |
10.1002_ajoc.202200484 | C(c1ccc(C(OCCCCC#N)C(OCC)=O)cc1)(F)(F)F | 10 | 10 | [0.15133554 0.33984379 0.29383398 0.42109376] | [0.1474693 0.43203126 0.84891508 0.59453128] | 1H NMR | 400 MHz | CDCl3 | 7.65 (d, J = 7.8 Hz, 2H), 7.59 (d, J = 7.8 Hz, 2H), 4.91 (s, 1H), 4.25-4.16 (m, 2H), 3.8-3.64 (m, 1H), 3.55-3.53 (m, 1H), 2.49-2.45 (m, 2H), 1.93-1.85 (m, 4H), 1.25 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.8Hz'], '2H', 7.65, 7.65), ('d', ['7.8Hz'], '2H', 7.59, 7.59), ('s', [], '1H', 4.91, 4.91), ('m', [], '2H', 4.25, 4.16), ('m', [], '1H', 3.8, 3.64), ('m', [], '1H', 3.55, 3.53), ('m', [], '2H', 2.49, 2.45), ('m', [], '4H', 1.93, 1.85), ('t', ['7.2Hz'], '3H', 1.25, 1.25)] | 18 | 9 | 18 |
10.1002_ajoc.202200484 | C(c1ccc(C(OCCCCC#N)C(OCC)=O)cc1)(F)(F)F | 10 | 10 | [0.15133554 0.33984379 0.29383398 0.42109376] | [0.1474693 0.43203126 0.84891508 0.59453128] | 13C NMR | 100 MHz | CDCl3 | 170.2, 140.4, 130.8 (d, J = 32.2 Hz), 127.3, 125.6 (q, J = 3.7 Hz), 123.9 (d, J = 267.8 Hz), 119.6, 80.5, 68.9, 61.6, 28.4, 22.5, 16.9, 14.1 | null | [(170.2, None, None), (140.4, None, None), (130.8, 'd', 32.2), (127.3, None, None), (125.6, 'q', 3.7), (123.9, 'd', 267.8), (119.6, None, None), (80.5, None, None), (68.9, None, None), (61.6, None, None), (28.4, None, None), (22.5, None, None), (16.9, None, None), (14.1, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(C(OCC)=O)c1ccc([N+](=O)[O-])cc1 | 10 | 10 | [0.15105939 0.60703127 0.30156646 0.69218753] | [0.14691699 0.70078131 0.84946742 0.84453128] | 1H NMR | 500 MHz | CDCl3 | 8.23 (d, J = 8.7 Hz, 2H), 7.64 (d, J = 8.7 Hz, 2H), 4.94 (s, 1H), 4.23-4.16 (m, 2H), 3.70-3.66 (m, 1H), 3.57-3.54 (m, 1H), 2.49-2.45(m, 2H), 1.87-1.84 (m, 4H), 1.23 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 8.23, 8.23), ('d', ['8.7Hz'], '2H', 7.64, 7.64), ('s', [], '1H', 4.94, 4.94), ('m', [], '2H', 4.23, 4.16), ('m', [], '1H', 3.7, 3.66), ('m', [], '1H', 3.57, 3.54), ('m', [], '2H', 2.49, 2.45), ('m', [], '4H', 1.87, 1.84), ('t', ['7.1Hz'], '3H', 1.23, 1.23)] | 18 | 9 | 18 |
10.1002_ajoc.202200484 | [C-]#[N+]CCCCOC(C(OCC)=O)c1ccc([N+](=O)[O-])cc1 | 10 | 10 | [0.15105939 0.60703127 0.30156646 0.69218753] | [0.14691699 0.70078131 0.84946742 0.84453128] | 13C NMR | 125 MHz | CDCl3 | 171.1, 148.0, 143.5, 127.7, 123.8, 119.6, 80.2, 69.2, 60.4, 28.4, 22.5, 16.9, 14.2 | null | [(171.1, None, None), (148.0, None, None), (143.5, None, None), (127.7, None, None), (123.8, None, None), (119.6, None, None), (80.2, None, None), (69.2, None, None), (60.4, None, None), (28.4, None, None), (22.5, None, None), (16.9, None, None), (14.2, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1ccc(C(OC)=O)cc1)#N | 11 | 11 | [0.15050707 0.09204102 0.30847045 0.18847658] | [0.14802163 0.20039063 0.85057205 0.34414064] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, J = 8.3 Hz, 2H), 7.52 (d, J = 8.3 Hz, 2H), 4.91 (s, 1H), 3.92 (s, 3H), 3.72 (s, 3H), 3.64-3.60 (m, 1H), 3.53-3.49 (m, 1H), 2.45-2.42(m, 2H), 1.88-1.80 (m, 4H) | null | [('d', ['8.3Hz'], '2H', 8.04, 8.04), ('d', ['8.3Hz'], '2H', 7.52, 7.52), ('s', [], '1H', 4.91, 4.91), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.72, 3.72), ('m', [], '1H', 3.64, 3.6), ('m', [], '1H', 3.53, 3.49), ('m', [], '2H', 2.45, 2.42), ('m', [], '4H', 1.88, 1.8)] | 19 | 9 | 19 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1ccc(C(OC)=O)cc1)#N | 11 | 11 | [0.15050707 0.09204102 0.30847045 0.18847658] | [0.14802163 0.20039063 0.85057205 0.34414064] | 13C NMR | 126 MHz | CDCl3 | 170.9, 166.6, 141.2, 130.6, 129.9, 127.0, 119.6, 80.7, 68.9, 52.5, 52.2, 28.4, 22.4, 16.9 | null | [(170.9, None, None), (166.6, None, None), (141.2, None, None), (130.6, None, None), (129.9, None, None), (127.0, None, None), (119.6, None, None), (80.7, None, None), (68.9, None, None), (52.5, None, None), (52.2, None, None), (28.4, None, None), (22.4, None, None), (16.9, None, None)] | 16 | 14 | 14 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1cccc2ccccc12)#N | 11 | 11 | [0.14995474 0.36191408 0.26179944 0.45703129] | [0.1474693 0.46914064 0.85057205 0.61289068] | 1H NMR | 500 MHz | CDCl3 | 8.25 (d, J = 8.4 Hz, 1H), 7.87 (t, J = 8.7 Hz, 2H), 7.59-7.46 (m, 4H), 5.46 (s, 1H), 3.67 (s, 3H), 3.67-3.64 (m, 1H), 3.54-3.49 (m, 1H), 2.40-2.31 (m, 2H), 1.83-1.74 (m, 4H) | null | [('d', ['8.4Hz'], '1H', 8.25, 8.25), ('t', ['8.7Hz'], '2H', 7.87, 7.87), ('m', [], '4H', 7.59, 7.46), ('s', [], '1H', 5.46, 5.46), ('s', [], '3H', 3.67, 3.67), ('m', [], '1H', 3.67, 3.64), ('m', [], '1H', 3.54, 3.49), ('m', [], '2H', 2.4, 2.31), ('m', [], '4H', 1.83, 1.74)] | 19 | 13 | 19 |
10.1002_ajoc.202200484 | C(CCCCOC(C(=O)OC)c1cccc2ccccc12)#N | 11 | 11 | [0.14995474 0.36191408 0.26179944 0.45703129] | [0.1474693 0.46914064 0.85057205 0.61289068] | 13C NMR | 126 MHz | CDCl3 | 171.4, 134.0, 132.3, 131.0, 129.6, 128.8, 126.8, 126.6, 126.0, 125.2, 124.0, 119.7, 79.8, 68.5 52.3, 28.4, 22.4, 16.8 | null | [(171.4, None, None), (68.5, None, None), (134.0, None, None), (132.3, None, None), (131.0, None, None), (129.6, None, None), (128.8, None, None), (126.8, None, None), (126.6, None, None), (126.0, None, None), (125.2, None, None), (124.0, None, None), (119.7, None, None), (79.8, None, None), (52.3, None, None), (28.4, ... | 18 | 18 | 18 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OCC)=O)c1ccc2nsnc2c1)#N | 11 | 11 | [0.1516117 0.64570317 0.36812096 0.70976565] | [0.14691699 0.71953128 0.85057205 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 8.10 (s, 1H), 8.03 (d, J = 9.1 Hz, 1H), 7.73 (d, J = 9.1 Hz, 1H), 5.03 (s, 1H), 4.27-4.17 (m, 2H), 3.73-3.70 (m, 1H), 3.62-3.59 (m, 1H), 2.52-2.44 (m, 2H), 1.88-1.86 (m, 4H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('s', [], '1H', 8.1, 8.1), ('d', ['9.1Hz'], '1H', 8.03, 8.03), ('d', ['9.1Hz'], '1H', 7.73, 7.73), ('s', [], '1H', 5.03, 5.03), ('m', [], '2H', 4.27, 4.17), ('m', [], '1H', 3.73, 3.7), ('m', [], '1H', 3.62, 3.59), ('m', [], '2H', 2.52, 2.44), ('m', [], '4H', 1.88, 1.86), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 17 | 10 | 17 |
10.1002_ajoc.202200484 | C(CCCCOC(C(OCC)=O)c1ccc2nsnc2c1)#N | 11 | 11 | [0.1516117 0.64570317 0.36812096 0.70976565] | [0.14691699 0.71953128 0.85057205 0.88046881] | 13C NMR | 100 MHz | CDCl3 | 170.0, 154.7, 154.6, 138.2, 128.2, 121.8, 119.9, 119.6, 80.7, 68.9, 61.7, 28.4, 22.5, 16.9, 14.1 | null | [(170.0, None, None), (154.7, None, None), (154.6, None, None), (138.2, None, None), (128.2, None, None), (121.8, None, None), (119.9, None, None), (119.6, None, None), (80.7, None, None), (68.9, None, None), (61.7, None, None), (28.4, None, None), (22.5, None, None), (16.9, None, None), (14.1, None, None)] | 15 | 15 | 15 |
10.1002_ajoc.202200484 | C(CCCCCOC(C(OC)=O)c1ccccc1)#N | 12 | 12 | [0.14995474 0.09462891 0.27615977 0.16904297] | [0.14691699 0.18203126 0.84946742 0.32500003] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.43 (m, 2H), 7.39-7.32 (m, 3H), 4.85 (s, 1H), 3.71 (s, 3H), 3.57-3.53(m, 1H), 3.47-3.43 (m, 1H), 2.34 (t, J = 7.1 Hz, 2H), 1.72-1.66 (m, 4H), 1.57-1.54 (m, 2H) | null | [('m', [], '2H', 7.45, 7.43), ('m', [], '3H', 7.39, 7.32), ('s', [], '1H', 4.85, 4.85), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.57, 3.53), ('m', [], '1H', 3.47, 3.43), ('t', ['7.1Hz'], '2H', 2.34, 2.34), ('m', [], '4H', 1.72, 1.66), ('m', [], '2H', 1.57, 1.54)] | 19 | 10 | 19 |
10.1002_ajoc.202200484 | C(CCCCCOC(C(OC)=O)c1ccccc1)#N | 12 | 12 | [0.14995474 0.09462891 0.27615977 0.16904297] | [0.14691699 0.18203126 0.84946742 0.32500003] | 13C NMR | 125 MHz | CDCl3 | 171.3, 136.5, 128.7, 128.6, 127.2, 119.7, 81.2, 69.3, 52.3, 28.8, 25.4, 25.2, 17.1 | null | [(171.3, None, None), (136.5, None, None), (128.7, None, None), (128.6, None, None), (127.2, None, None), (119.7, None, None), (81.2, None, None), (69.3, None, None), (52.3, None, None), (28.8, None, None), (25.4, None, None), (25.2, None, None), (17.1, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200484 | C(C/C=C/COC(C(OC)=O)c1ccccc1)#N | 12 | 12 | [0.14940243 0.33945315 0.2444014 0.42265628] | [0.14802163 0.43203126 0.84836274 0.57578127] | 1H NMR | 500 MHz | CDCl3 | 7.42-7.40 (m, 2H), 7.39-7.34 (m, 3H), 6.79-6.73 (m, 1H), 5.50 (d, J = 16.4 Hz, 1H), 4.86 (s, 1H), 3.71 (s, 3H), 3.70-3.65 (m, 1H), 3.57-3.53 (m, 1H), 2.58-2.54 (m, 2H) | null | [('m', [], '2H', 7.42, 7.4), ('m', [], '3H', 7.39, 7.34), ('m', [], '1H', 6.79, 6.73), ('d', ['16.4Hz'], '1H', 5.5, 5.5), ('s', [], '1H', 4.86, 4.86), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.7, 3.65), ('m', [], '1H', 3.57, 3.53), ('m', [], '2H', 2.58, 2.54)] | 15 | 9 | 15 |
10.1002_ajoc.202200484 | C(C/C=C/COC(C(OC)=O)c1ccccc1)#N | 12 | 12 | [0.14940243 0.33945315 0.2444014 0.42265628] | [0.14802163 0.43203126 0.84836274 0.57578127] | 13C NMR | 125 MHz | CDCl3 | 170.9, 152.1, 136.0, 129.0, 128.8, 127.2, 117.3, 101.7, 81.2, 67.1, 52.4, 33.4 | null | [(170.9, None, None), (152.1, None, None), (136.0, None, None), (129.0, None, None), (128.8, None, None), (127.2, None, None), (117.3, None, None), (101.7, None, None), (81.2, None, None), (67.1, None, None), (52.4, None, None), (33.4, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200484 | C(CCOCCOC(C(OC)=O)c1ccccc1)#N | 12 | 12 | [0.1502309 0.59140627 0.27615977 0.67265628] | [0.1474693 0.68203126 0.84891508 0.80781254] | 1H NMR | 500 MHz | CDCl3 | 7.45 (d, J = 6.9 Hz, 2H), 7.39-7.34 (m, 3H), 4.98 (s, 1H), 3.77-3.73 (m, 5H), 3.71 (s, 3H), 3.67-3.62 (m, 1H), 2.60 (t, J = 6.4 Hz, 2H) | null | [('d', ['6.9Hz'], '2H', 7.45, 7.45), ('m', [], '3H', 7.39, 7.34), ('s', [], '1H', 4.98, 4.98), ('m', [], '5H', 3.77, 3.73), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.67, 3.62), ('t', ['6.4Hz'], '2H', 2.6, 2.6)] | 17 | 9 | 17 |
10.1002_ajoc.202200484 | C(CCOCCOC(C(OC)=O)c1ccccc1)#N | 12 | 12 | [0.1502309 0.59140627 0.27615977 0.67265628] | [0.1474693 0.68203126 0.84891508 0.80781254] | 13C NMR | 125 MHz | CDCl3 | 171.2 136.3, 128.8, 128.7, 127.3, 117.8, 81.4, 70.7, 69.1, 66.0, 52.3, 18.9 | null | [(171.2, None, None), (136.3, None, None), (128.8, None, None), (128.7, None, None), (127.3, None, None), (117.8, None, None), (81.4, None, None), (70.7, None, None), (69.1, None, None), (66.0, None, None), (52.3, None, None), (18.9, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccccc1 | 13 | 13 | [0.15078323 0.09521485 0.28554919 0.18603517] | [0.14691699 0.20625001 0.84836274 0.33164065] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.43 (m, 2H), 7.39-7.32 (m, 3H), 4.86 (s, 1H), 3.71 (s, 3H), 3.60-3.54 (m, 1H), 3.51-3.45 (m, 1H), 3.31-3.30 (m, 2H), 1.74-1.72 (m, 4H) | null | [('m', [], '2H', 7.45, 7.43), ('m', [], '3H', 7.39, 7.32), ('s', [], '1H', 4.86, 4.86), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.6, 3.54), ('m', [], '1H', 3.51, 3.45), ('m', [], '2H', 3.31, 3.3), ('m', [], '4H', 1.74, 1.72)] | 17 | 9 | 17 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccccc1 | 13 | 13 | [0.15078323 0.09521485 0.28554919 0.18603517] | [0.14691699 0.20625001 0.84836274 0.33164065] | 13C NMR | 125 MHz | CDCl3 | 171.3, 136.5, 128.7, 128.6, 127.2, 81.1, 69.1, 52.3, 51.2, 26.8, 25.7 | null | [(171.3, None, None), (136.5, None, None), (128.7, None, None), (128.6, None, None), (127.2, None, None), (81.1, None, None), (69.1, None, None), (52.3, None, None), (51.2, None, None), (26.8, None, None), (25.7, None, None)] | 13 | 11 | 11 |
10.1002_ajoc.202200484 | COc1cccc(C(OCCCCN=[N+]=[N-])C(OC)=O)c1 | 13 | 13 | [0.1502309 0.34453128 0.30156646 0.42382816] | [0.1474693 0.43515627 0.85001971 0.57890628] | 1H NMR | 500 MHz | CDCl3 | 7.28 (t, J = 7.9 Hz, 1H), 7.02-6.99 (m, 2H), 6.89-6.86 (m, 1H), 4.83 (s, 1H), 3.81 (s, 3H), 3.71 (s, 3H), 3.57-3.54 (m, 1H), 3.49-3.46 (m, 1H), 3.31-3.30 (m, 2H), 1.77-1.70 (m, 4H) | null | [('t', ['7.9Hz'], '1H', 7.28, 7.28), ('m', [], '2H', 7.02, 6.99), ('m', [], '1H', 6.89, 6.86), ('s', [], '1H', 4.83, 4.83), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.57, 3.54), ('m', [], '1H', 3.49, 3.46), ('m', [], '2H', 3.31, 3.3), ('m', [], '4H', 1.77, 1.7)] | 19 | 11 | 19 |
10.1002_ajoc.202200484 | COc1cccc(C(OCCCCN=[N+]=[N-])C(OC)=O)c1 | 13 | 13 | [0.1502309 0.34453128 0.30156646 0.42382816] | [0.1474693 0.43515627 0.85001971 0.57890628] | 13C NMR | 125 MHz | CDCl3 | 171.2, 159.8, 138.0, 129.7, 119.5, 114.4, 112.4, 81.0, 69.1, 55.3, 52.3, 51.2, 26.7, 25.7 | null | [(171.2, None, None), (159.8, None, None), (138.0, None, None), (129.7, None, None), (119.5, None, None), (114.4, None, None), (112.4, None, None), (81.0, None, None), (69.1, None, None), (55.3, None, None), (52.3, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 14 | 14 | 14 |
10.1002_ajoc.202200484 | COC1C=CC(C(C(=O)OC)OCCCCN=[N+]=[N-])=CC=1 | 13 | 13 | [0.1502309 0.58984379 0.29880486 0.67031251] | [0.14691699 0.68671879 0.84836274 0.83125004] | 1H NMR | 500 MHz | CDCl3 | 7.28 (d, J = 7.8 Hz, 1H), 7.02-6.99 (m, 2H), 6.89-6.87 (m, 1H), 4.83 (s, 1H), 3.81 (s, 3H), 3.71 (s, 3H), 3.57-3.54 (m, 1H), 3.48-3.47 (m, 1H), 3.31-3.30 (m, 2H), 1.77-1.70 (m, 4H) | null | [('d', ['7.8Hz'], '1H', 7.28, 7.28), ('m', [], '2H', 7.02, 6.99), ('m', [], '1H', 6.89, 6.87), ('s', [], '1H', 4.83, 4.83), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.57, 3.54), ('m', [], '1H', 3.48, 3.47), ('m', [], '2H', 3.31, 3.3), ('m', [], '4H', 1.77, 1.7)] | 19 | 9 | 19 |
10.1002_ajoc.202200484 | COC1C=CC(C(C(=O)OC)OCCCCN=[N+]=[N-])=CC=1 | 13 | 13 | [0.1502309 0.58984379 0.29880486 0.67031251] | [0.14691699 0.68671879 0.84836274 0.83125004] | 13C NMR | 125 MHz | CDCl3 | 171.2, 159.8, 138.0, 129.7, 119.6, 114.4, 112.4, 81.0, 69.1, 55.3, 52.3, 51.2, 26.7, 25.7 | null | [(171.2, None, None), (159.8, None, None), (138.0, None, None), (129.7, None, None), (119.6, None, None), (114.4, None, None), (112.4, None, None), (81.0, None, None), (69.1, None, None), (55.3, None, None), (52.3, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 14 | 12 | 14 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc(C)c1 | 14 | 14 | [0.15105939 0.08779297 0.29466246 0.17373048] | [0.1474693 0.1819336 0.84946742 0.32578127] | 1H NMR | 500 MHz | CDCl3 | 7.26-7.21 (m, 3H), 7.14 (d, J = 7.5 Hz, 1H), 4.82 (s, 1H), 3.71 (s, 3H), 3.59-3.53 (m, 1H), 3.49-3.43 (m, 1H), 3.30-3.29 (m, 2H), 2.35 (s, 3H), 1.73-1.72 (m, 4H) | null | [('m', [], '3H', 7.26, 7.21), ('d', ['7.5Hz'], '1H', 7.14, 7.14), ('s', [], '1H', 4.82, 4.82), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.59, 3.53), ('m', [], '1H', 3.49, 3.43), ('m', [], '2H', 3.3, 3.29), ('s', [], '3H', 2.35, 2.35), ('m', [], '4H', 1.73, 1.72)] | 19 | 11 | 19 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc(C)c1 | 14 | 14 | [0.15105939 0.08779297 0.29466246 0.17373048] | [0.1474693 0.1819336 0.84946742 0.32578127] | 13C NMR | 125 MHz | CDCl3 | 171.4, 138.4, 136.4, 129.5, 128.5, 127.8, 124.3, 81.2, 69.1, 52.2, 51.2, 26.8, 25.7, 21.4 | null | [(171.4, None, None), (138.4, None, None), (136.4, None, None), (129.5, None, None), (128.5, None, None), (127.8, None, None), (124.3, None, None), (81.2, None, None), (69.1, None, None), (52.2, None, None), (51.2, None, None), (26.8, None, None), (25.7, None, None), (21.4, None, None)] | 14 | 14 | 14 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccccc1F | 14 | 14 | [0.14995474 0.33828126 0.25489544 0.41640626] | [0.1474693 0.43437503 0.84836274 0.61406253] | 1H NMR | 500 MHz | CDCl3 | 7.48-7.45 (m, 1H), 7.34-7.30 (m, 1H), 7.18-7.15 (m, 1H), 7.10-7.05 (m, 1H), 5.21 (s, 1H), 3.73 (s, 3H), 3.64-3.60 (m, 1H), 3.51-3.47 (m, 1H), 3.30 (t, J = 6.0 Hz, 2H), 1.72-1.71 (m, 4H) | null | [('m', [], '1H', 7.48, 7.45), ('m', [], '1H', 7.34, 7.3), ('m', [], '1H', 7.18, 7.15), ('m', [], '1H', 7.1, 7.05), ('s', [], '1H', 5.21, 5.21), ('s', [], '3H', 3.73, 3.73), ('m', [], '1H', 3.64, 3.6), ('m', [], '1H', 3.51, 3.47), ('t', ['6.0Hz'], '2H', 3.3, 3.3), ('m', [], '4H', 1.72, 1.71)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccccc1F | 14 | 14 | [0.14995474 0.33828126 0.25489544 0.41640626] | [0.1474693 0.43437503 0.84836274 0.61406253] | 13C NMR | 125 MHz | CDCl3 | 170.8, 160.4 (d, J = 246.6 Hz), 130.4 (d, J = 8.3 Hz), 128.7 (d, J = 3.3 Hz) , 124.5 (d, J = 3.6 Hz), 124.0 (d, J = 13.9 Hz), 115.6 (d, J = 21.6 Hz), 74.0 (d, J = 3.0 Hz), 69.4, 52.4, 51.2, 26.7, 25.7 | null | [(170.8, None, None), (160.4, 'd', 246.6), (130.4, 'd', 8.3), (128.7, 'd', 3.3), (124.5, 'd', 3.6), (124.0, 'd', 13.9), (115.6, 'd', 21.6), (74.0, 'd', 3.0), (69.4, None, None), (52.4, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 13 | 13 | 13 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccc(F)cc1 | 14 | 14 | [0.15050707 0.62812504 0.28251142 0.70468756] | [0.14802163 0.72421881 0.85057205 0.86796878] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.40 (m, 2H), 7.07-7.03 (m, 2H), 4.84 (s, 1H), 3.71 (s, 3H), 3.57-3.56 (m, 1H), 3.48-3.45 (m, 1H), 3.31 (t, J = 6.2 Hz, 2H), 1.77-1.70 (m, 4H) | null | [('m', [], '2H', 7.43, 7.4), ('m', [], '2H', 7.07, 7.03), ('s', [], '1H', 4.84, 4.84), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.57, 3.56), ('m', [], '1H', 3.48, 3.45), ('t', ['6.2Hz'], '2H', 3.31, 3.31), ('m', [], '4H', 1.77, 1.7)] | 16 | 8 | 16 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccc(F)cc1 | 14 | 14 | [0.15050707 0.62812504 0.28251142 0.70468756] | [0.14802163 0.72421881 0.85057205 0.86796878] | 13C NMR | 125 MHz | CDCl3 | 171.2, 162.9 (d, J = 245.9 Hz), 132.3 (d, J = 3.2 Hz), 128.9 (d, J = 8.2 Hz), 115.6 (d, J = 21.5 Hz), 80.4, 69.2, 52.3, 51.2, 26.7, 25.7 | null | [(171.2, None, None), (162.9, 'd', 245.9), (132.3, 'd', 3.2), (128.9, 'd', 8.2), (115.6, 'd', 21.5), (80.4, None, None), (69.2, None, None), (52.3, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 13 | 11 | 11 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc(F)c1 | 15 | 15 | [0.15105939 0.09228517 0.28803461 0.1709961 ] | [0.14802163 0.18808594 0.84891508 0.36738282] | 1H NMR | 500 MHz | CDCl3 | 7.35-7.31 (m, 1H), 7.22 (d, J = 7.7 Hz, 1H), 7.19-7.17 (m, 1H), 7.04-7.01 (m, 1H), 4.86 (s, 1H), 3.72 (s, 3H), 3.63-3.56 (m, 1H), 3.50-3.46 (m, 1H), 3.32 (t, J = 6.2 Hz, 2H), 1.77-1.71 (m, 4H) | null | [('m', [], '1H', 7.35, 7.31), ('d', ['7.7Hz'], '1H', 7.22, 7.22), ('m', [], '1H', 7.19, 7.17), ('m', [], '1H', 7.04, 7.01), ('s', [], '1H', 4.86, 4.86), ('s', [], '3H', 3.72, 3.72), ('m', [], '1H', 3.63, 3.56), ('m', [], '1H', 3.5, 3.46), ('t', ['6.2Hz'], '2H', 3.32, 3.32), ('m', [], '4H', 1.77, 1.71)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc(F)c1 | 15 | 15 | [0.15105939 0.09228517 0.28803461 0.1709961 ] | [0.14802163 0.18808594 0.84891508 0.36738282] | 13C NMR | 125 MHz | CDCl3 | 170.8, 162.9 (d, J = 245.3 Hz), 138.9 (d, J = 7.3 Hz), 130.2 (d, J = 8.1 Hz), 122.7 (d, J = 3.0 Hz), 115.6 (d, J = 21.0 Hz), 114.1 (d, J = 22.4 Hz), 80.4 (d, J = 1.8 Hz), 69.3, 52.4, 51.2, 26.8, 25.7 | null | [(170.8, None, None), (162.9, 'd', 245.3), (138.9, 'd', 7.3), (130.2, 'd', 8.1), (122.7, 'd', 3.0), (115.6, 'd', 21.0), (114.1, 'd', 22.4), (80.4, 'd', 1.8), (69.3, None, None), (52.4, None, None), (51.2, None, None), (26.8, None, None), (25.7, None, None)] | 13 | 13 | 13 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc(Cl)c1 | 15 | 15 | [0.15105939 0.38125001 0.29576709 0.46093754] | [0.14802163 0.47734378 0.84946742 0.61953126] | 1H NMR | 500 MHz | CDCl3 | 7.45 (s, 1H), 7.34-7.29 (m, 3H), 4.83 (s, 1H), 3.72 (s, 3H), 3.60-3.56 (m, 1H), 3.50-3.46 (m, 1H), 3.32 (t, J = 6.2 Hz, 2H), 1.78-1.70 (m, 4H) | null | [('s', [], '1H', 7.45, 7.45), ('m', [], '3H', 7.34, 7.29), ('s', [], '1H', 4.83, 4.83), ('s', [], '3H', 3.72, 3.72), ('m', [], '1H', 3.6, 3.56), ('m', [], '1H', 3.5, 3.46), ('t', ['6.2Hz'], '2H', 3.32, 3.32), ('m', [], '4H', 1.78, 1.7)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc(Cl)c1 | 15 | 15 | [0.15105939 0.38125001 0.29576709 0.46093754] | [0.14802163 0.47734378 0.84946742 0.61953126] | 13C NMR | 125 MHz | CDCl3 | 170.8, 138.5, 134.6, 129.9, 128.9, 127.2, 125.2, 80.4, 69.4, 52.4, 51.2, 26.7, 25.7 | null | [(170.8, None, None), (138.5, None, None), (134.6, None, None), (129.9, None, None), (128.9, None, None), (127.2, None, None), (125.2, None, None), (80.4, None, None), (69.4, None, None), (52.4, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 13 | 13 | 13 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccccc1Cl | 15 | 15 | [0.14995474 0.63398442 0.26594183 0.7128907 ] | [0.1474693 0.73046882 0.84891508 0.87421879] | 1H NMR | 500 MHz | CDCl3 | 7.51-7.49 (m, 1H), 7.40-7.38 (m, 1H), 7.32-7.28 (m, 2H), 5.35 (s, 1H), 3.76-3.71 (m, 3H), 3.66-3.62 (m, 1H), 3.52-3.48 (m, 1H), 3.31-3.29 (m, 2H), 1.74-1.67 (m, 4H) | null | [('m', [], '1H', 7.51, 7.49), ('m', [], '1H', 7.4, 7.38), ('m', [], '2H', 7.32, 7.28), ('s', [], '1H', 5.35, 5.35), ('m', [], '3H', 3.76, 3.71), ('m', [], '1H', 3.66, 3.62), ('m', [], '1H', 3.52, 3.48), ('m', [], '2H', 3.31, 3.29), ('m', [], '4H', 1.74, 1.67)] | 16 | 10 | 16 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccccc1Cl | 15 | 15 | [0.14995474 0.63398442 0.26594183 0.7128907 ] | [0.1474693 0.73046882 0.84891508 0.87421879] | 13C NMR | 125 MHz | CDCl3 | 170.7, 134.6, 133.8, 129.9, 129.6, 128.7, 127.3, 79.5, 69.5, 52.4, 51.2, 26.7, 25.7 | null | [(170.7, None, None), (134.6, None, None), (133.8, None, None), (129.9, None, None), (129.6, None, None), (128.7, None, None), (127.3, None, None), (79.5, None, None), (69.5, None, None), (52.4, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 13 | 13 | 13 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccc(Br)cc1 | 16 | 16 | [0.15133554 0.090625 0.29383398 0.17128908] | [0.1474693 0.18789064 0.84891508 0.33125001] | 1H NMR | 500 MHz | CDCl3 | 7.49 (d, J = 8.4 Hz, 2H), 7.32 (d, J = 8.4 Hz, 2H), 4.82 (s, 1H), 3.71 (s, 3H), 3.58-3.55 (m, 1H), 3.48-3.44 (m, 1H), 3.32 (t, J = 6.1 Hz, 2H), 1.76-1.72 (m, 4H) | null | [('d', ['8.4Hz'], '2H', 7.49, 7.49), ('d', ['8.4Hz'], '2H', 7.32, 7.32), ('s', [], '1H', 4.82, 4.82), ('s', [], '3H', 3.71, 3.71), ('m', [], '1H', 3.58, 3.55), ('m', [], '1H', 3.48, 3.44), ('t', ['6.1Hz'], '2H', 3.32, 3.32), ('m', [], '4H', 1.76, 1.72)] | 16 | 8 | 16 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1ccc(Br)cc1 | 16 | 16 | [0.15133554 0.090625 0.29383398 0.17128908] | [0.1474693 0.18789064 0.84891508 0.33125001] | 13C NMR | 125 MHz | CDCl3 | 170.9, 135.6, 131.8, 128.8, 122.8, 80.4, 69.3, 52.4, 51.2, 26.7, 25.7 | null | [(170.9, None, None), (135.6, None, None), (131.8, None, None), (128.8, None, None), (122.8, None, None), (80.4, None, None), (69.3, None, None), (52.4, None, None), (51.2, None, None), (26.7, None, None), (25.7, None, None)] | 13 | 11 | 11 |
10.1002_ajoc.202200484 | CCOC(=O)C(OCCCCN=[N+]=[N-])c1ccc(C(F)(F)F)cc1 | 16 | 16 | [0.15216403 0.34589844 0.34768513 0.45859377] | [0.14691699 0.47734378 0.84891508 0.63984379] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.4 Hz, 2H), 7.58 (d, J = 8.3 Hz, 2H), 4.90 (s, 1H), 4.22-4.14 (m, 2H), 3.64-3.62 (m, 1H), 3.51-3.49 (m, 1H), 3.33 (t, J = 6.3 Hz, 2H), 1.79-1.70 (m, 4H), 1.26-1.21 (m, 3H) | null | [('d', ['8.4Hz'], '2H', 7.63, 7.63), ('d', ['8.3Hz'], '2H', 7.58, 7.58), ('s', [], '1H', 4.9, 4.9), ('m', [], '2H', 4.22, 4.14), ('m', [], '1H', 3.64, 3.62), ('m', [], '1H', 3.51, 3.49), ('t', ['6.3Hz'], '2H', 3.33, 3.33), ('m', [], '4H', 1.79, 1.7), ('m', [], '3H', 1.26, 1.21)] | 18 | 9 | 18 |
10.1002_ajoc.202200484 | CCOC(=O)C(OCCCCN=[N+]=[N-])c1ccc(C(F)(F)F)cc1 | 16 | 16 | [0.15216403 0.34589844 0.34768513 0.45859377] | [0.14691699 0.47734378 0.84891508 0.63984379] | 13C NMR | 125 MHz | CDCl3 | 170.2, 140.6, 130.8 (d, J = 32.4 Hz), 129.1, 127.3, 125.5 (q, J = 3.8 Hz), 124.0 (d, J = 270.4 Hz), 80.6, 69.5, 61.5, 51.2, 26.8, 25.8, 14.1 | null | [(170.2, None, None), (140.6, None, None), (130.8, 'd', 32.4), (129.1, None, None), (127.3, None, None), (125.5, 'q', 3.8), (124.0, 'd', 270.4), (80.6, None, None), (69.5, None, None), (61.5, None, None), (51.2, None, None), (26.8, None, None), (25.8, None, None), (14.1, None, None)] | 15 | 13 | 14 |
10.1002_ajoc.202200484 | C(#N)C1C=CC(C(C(=O)OC)OCCCCN=[N+]=[N-])=CC=1 | 16 | 16 | [0.15133554 0.65546879 0.28251142 0.72734378] | [0.1474693 0.74218757 0.85057205 0.88593754] | 1H NMR | 500 MHz | CDCl3 | 7.67 (d, J = 8.5 Hz, 2H), 7.58 (d, J = 8.1 Hz, 2H), 4.92 (s, 1H), 3.75-3.71 (m, 3H), 3.66-3.62 (m, 1H), 3.52-3.48 (m, 1H), 3.33 (t, J = 6.4 Hz, 2H), 1.78-1.71 (m, 4H) | null | [('d', ['8.5Hz'], '2H', 7.67, 7.67), ('d', ['8.1Hz'], '2H', 7.58, 7.58), ('s', [], '1H', 4.92, 4.92), ('m', [], '3H', 3.75, 3.71), ('m', [], '1H', 3.66, 3.62), ('m', [], '1H', 3.52, 3.48), ('t', ['6.4Hz'], '2H', 3.33, 3.33), ('m', [], '4H', 1.78, 1.71)] | 16 | 8 | 16 |
10.1002_ajoc.202200484 | C(#N)C1C=CC(C(C(=O)OC)OCCCCN=[N+]=[N-])=CC=1 | 16 | 16 | [0.15133554 0.65546879 0.28251142 0.72734378] | [0.1474693 0.74218757 0.85057205 0.88593754] | 13C NMR | 125 MHz | CDCl3 | 170.3, 141.6, 132.4, 127.7, 118.5, 112.5, 80.3, 69.7, 52.6, 51.1, 26.7, 25.7 | null | [(170.3, None, None), (141.6, None, None), (132.4, None, None), (127.7, None, None), (118.5, None, None), (112.5, None, None), (80.3, None, None), (69.7, None, None), (52.6, None, None), (51.1, None, None), (26.7, None, None), (25.7, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc2ccccc12 | 17 | 17 | [0.14967859 0.09208985 0.27063657 0.1708008 ] | [0.14802163 0.1881836 0.84836274 0.34843753] | 1H NMR | 500 MHz | CDCl3 | 8.27 (d, J = 8.4 Hz, 1H), 7.86 (t, J = 9.1 Hz, 2H), 7.59 (d, J = 7.0 Hz, 1H), 7.56-7.25 (m, 3H), 5.47 (s, 1H), 3.67 (s, 3H), 3.65-3.62 (m, 1H), 3.51-3.47 (m, 1H), 3.29-3.25 (m, 2H), 1.71-1.68 (m, 4H) | null | [('d', ['8.4Hz'], '1H', 8.27, 8.27), ('t', ['9.1Hz'], '2H', 7.86, 7.86), ('d', ['7.0Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 7.56, 7.25), ('s', [], '1H', 5.47, 5.47), ('s', [], '3H', 3.67, 3.67), ('m', [], '1H', 3.65, 3.62), ('m', [], '1H', 3.51, 3.47), ('m', [], '2H', 3.29, 3.25), ('m', [], '4H', 1.71, 1.68)] | 19 | 13 | 19 |
10.1002_ajoc.202200484 | COC(=O)C(OCCCCN=[N+]=[N-])c1cccc2ccccc12 | 17 | 17 | [0.14967859 0.09208985 0.27063657 0.1708008 ] | [0.14802163 0.1881836 0.84836274 0.34843753] | 13C NMR | 125 MHz | CDCl3 | 171.5, 134.0, 132.4, 131.1, 129.5, 128.7, 126.7, 126.6, 126.0, 125.3, 124.0, 79.8, 69.1, 52.3, 51.2, 26.8, 25.7 | null | [(171.5, None, None), (134.0, None, None), (132.4, None, None), (131.1, None, None), (129.5, None, None), (128.7, None, None), (126.7, None, None), (126.6, None, None), (126.0, None, None), (125.3, None, None), (124.0, None, None), (79.8, None, None), (69.1, None, None), (52.3, None, None), (51.2, None, None), (26.8, N... | 17 | 17 | 17 |
10.1002_ajoc.202200484 | COC(=O)c1ccc(C(OCCCCN=[N+]=[N-])C(OC)=O)cc1 | 17 | 17 | [0.15133554 0.36425785 0.32476386 0.45781253] | [0.14802163 0.47734378 0.84946742 0.62265631] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, J = 8.3 Hz, 2H), 7.53 (d, J = 8.3 Hz, 2H), 4.92 (s, 1H), 3.91 (s, 3H), 3.72 (s, 3H), 3.62-3.57 (m, 1H), 3.50-3.46 (m, 1H), 3.32 (t, J = 6.2 Hz, 2H), 1.77-1.72 (m, 4H) | null | [('d', ['8.3Hz'], '2H', 8.04, 8.04), ('d', ['8.3Hz'], '2H', 7.53, 7.53), ('s', [], '1H', 4.92, 4.92), ('s', [], '3H', 3.91, 3.91), ('s', [], '3H', 3.72, 3.72), ('m', [], '1H', 3.62, 3.57), ('m', [], '1H', 3.5, 3.46), ('t', ['6.2Hz'], '2H', 3.32, 3.32), ('m', [], '4H', 1.77, 1.72)] | 19 | 9 | 19 |
10.1002_ajoc.202200484 | COC(=O)c1ccc(C(OCCCCN=[N+]=[N-])C(OC)=O)cc1 | 17 | 17 | [0.15133554 0.36425785 0.32476386 0.45781253] | [0.14802163 0.47734378 0.84946742 0.62265631] | 13C NMR | 125 MHz | CDCl3 | 170.8, 166.7, 141.4, 130.5, 129.9, 127.0, 80.7, 69.4, 52.4, 52.2, 51.2, 26.8, 25.7 | null | [(170.8, None, None), (166.7, None, None), (141.4, None, None), (130.5, None, None), (129.9, None, None), (127.0, None, None), (80.7, None, None), (69.4, None, None), (52.4, None, None), (52.2, None, None), (51.2, None, None), (26.8, None, None), (25.7, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(OCC)=O | 17 | 17 | [0.14995474 0.63398442 0.25986633 0.7128907 ] | [0.14857395 0.73007818 0.84725811 0.87343751] | 1H NMR | 500 MHz | CDCl3 | 7.45-7.44 (m, 2H), 7.38-7.32 (m, 3H), 4.84 (s, 1H), 4.22-4.13 (m, 2H), 3.59-3.56 (m, 1H), 3.50-3.47 (m, 1H), 3.31-3.26 (m, 2H), 1.74-1.72 (m, 4H), 1.21 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.45, 7.44), ('m', [], '3H', 7.38, 7.32), ('s', [], '1H', 4.84, 4.84), ('m', [], '2H', 4.22, 4.13), ('m', [], '1H', 3.59, 3.56), ('m', [], '1H', 3.5, 3.47), ('m', [], '2H', 3.31, 3.26), ('m', [], '4H', 1.74, 1.72), ('t', ['7.1Hz'], '3H', 1.21, 1.21)] | 19 | 10 | 19 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(OCC)=O | 17 | 17 | [0.14995474 0.63398442 0.25986633 0.7128907 ] | [0.14857395 0.73007818 0.84725811 0.87343751] | 13C NMR | 125 MHz | CDCl3 | 170.9, 136.6, 128.6, 128.6, 127.1, 81.2, 69.1, 61.2, 51.2, 26.8, 25.8, 14.1 | null | [(170.9, None, None), (136.6, None, None), (128.6, None, None), (128.6, None, None), (127.1, None, None), (81.2, None, None), (69.1, None, None), (61.2, None, None), (51.2, None, None), (26.8, None, None), (25.8, None, None), (14.1, None, None)] | 14 | 12 | 12 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(=O)OC(C)C | 18 | 18 | [0.15216403 0.62421879 0.27256968 0.71015629] | [0.1474693 0.72421881 0.84836274 0.86796878] | 1H NMR | 500 MHz | CDCl3 | 7.44-7.43 (m, 2H), 7.37-7.32 (m, 3H), 5.06-5.01 (m, 1H), 4.80 (s, 1H), 3.59-3.57 (m, 1H), 3.50-3.46 (m, 1H), 3.33-3.32 (m, 2H), 1.75-1.73 (m, 4H), 1.24 (d, J = 6.3 Hz, 3H), 1.12 (d, J = 6.2 Hz, 3H) | null | [('m', [], '2H', 7.44, 7.43), ('m', [], '3H', 7.37, 7.32), ('m', [], '1H', 5.06, 5.01), ('s', [], '1H', 4.8, 4.8), ('m', [], '1H', 3.59, 3.57), ('m', [], '1H', 3.5, 3.46), ('m', [], '2H', 3.33, 3.32), ('m', [], '4H', 1.75, 1.73), ('d', ['6.3Hz'], '3H', 1.24, 1.24), ('d', ['6.2Hz'], '3H', 1.12, 1.12)] | 21 | 10 | 21 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(=O)OC(C)C | 18 | 18 | [0.15216403 0.62421879 0.27256968 0.71015629] | [0.1474693 0.72421881 0.84836274 0.86796878] | 13C NMR | 125 MHz | CDCl3 | 170.5, 136.7, 128.5, 128.4, 127.1, 81.3, 69.0, 68.7, 51.2, 26.8, 25.8, 21.8, 21.5 | null | [(170.5, None, None), (136.7, None, None), (128.5, None, None), (128.4, None, None), (127.1, None, None), (81.3, None, None), (69.0, None, None), (68.7, None, None), (51.2, None, None), (26.8, None, None), (25.8, None, None), (21.8, None, None), (21.5, None, None)] | 15 | 12 | 13 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(OCCC(C)C)=O | 19 | 19 | [0.15188787 0.08764649 0.31647907 0.17402344] | [0.14802163 0.18164064 0.84946742 0.34257815] | 1H NMR | 500 MHz | CDCl3 | 7.44-7.43 (m, 2H), 7.37-7.32 (m, 3H), 4.83 (s, 1H), 4.15-4.12 (m, 2H), 3.58-3.57 (m, 1H), 3.49-3.47 (m, 1H), 3.31-3.30 (m, 2H), 1.75-1.72 (m, 4H), 1.57-1.52 (m, 1H), 1.48-1.44 (m, 2H), 0.86-0.83 (m, 6H) | null | [('m', [], '2H', 7.44, 7.43), ('m', [], '3H', 7.37, 7.32), ('s', [], '1H', 4.83, 4.83), ('m', [], '2H', 4.15, 4.12), ('m', [], '1H', 3.58, 3.57), ('m', [], '1H', 3.49, 3.47), ('m', [], '2H', 3.31, 3.3), ('m', [], '4H', 1.75, 1.72), ('m', [], '1H', 1.57, 1.52), ('m', [], '2H', 1.48, 1.44), ('m', [], '6H', 0.86, 0.83)] | 25 | 12 | 25 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(OCCC(C)C)=O | 19 | 19 | [0.15188787 0.08764649 0.31647907 0.17402344] | [0.14802163 0.18164064 0.84946742 0.34257815] | 13C NMR | 125 MHz | CDCl3 | 170.9, 136.7, 128.6, 128.5, 127.1, 81.2, 69.1, 63.8, 51.2, 37.2, 26.8, 25.8, 25.0, 22.4, 22.3 | null | [(170.9, None, None), (136.7, None, None), (128.6, None, None), (128.5, None, None), (127.1, None, None), (81.2, None, None), (69.1, None, None), (63.8, None, None), (51.2, None, None), (37.2, None, None), (26.8, None, None), (25.8, None, None), (25.0, None, None), (22.4, None, None), (22.3, None, None)] | 17 | 14 | 15 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(OCC=C)=O | 19 | 19 | [0.15244018 0.35351566 0.30101414 0.4449219 ] | [0.14691699 0.46015626 0.84836274 0.6039063 ] | 1H NMR | 500 MHz | CDCl3 | 7.46-7.44 (m, 2H), 7.38-7.31 (m, 3H), 5.88-5.80 (m, 1H), 5.21-5.18 (m, 1H), 5.18-5.16 (m, 1H), 4.88 (s, 1H), 4.62-4.60 (m, 2H), 3.59-3.56 (m, 1H), 3.50-3.48 (m, 1H), 3.32-3.30 (m, 2H), 1.74-1.72 (m, 4H) | null | [('m', [], '2H', 7.46, 7.44), ('m', [], '3H', 7.38, 7.31), ('m', [], '1H', 5.88, 5.8), ('m', [], '1H', 5.21, 5.18), ('m', [], '1H', 5.18, 5.16), ('s', [], '1H', 4.88, 4.88), ('m', [], '2H', 4.62, 4.6), ('m', [], '1H', 3.59, 3.56), ('m', [], '1H', 3.5, 3.48), ('m', [], '2H', 3.32, 3.3), ('m', [], '4H', 1.74, 1.72)] | 19 | 11 | 19 |
10.1002_ajoc.202200484 | [N-]=[N+]=NCCCCOC(c1ccccc1)C(OCC=C)=O | 19 | 19 | [0.15244018 0.35351566 0.30101414 0.4449219 ] | [0.14691699 0.46015626 0.84836274 0.6039063 ] | 13C NMR | 125 MHz | CDCl3 | 170.5, 136.5, 131.6, 128.7, 128.6, 127.2, 118.4, 81.1, 69.1, 65.6, 51.2, 26.8, 25.8 | null | [(170.5, None, None), (136.5, None, None), (131.6, None, None), (128.7, None, None), (128.6, None, None), (127.2, None, None), (118.4, None, None), (81.1, None, None), (69.1, None, None), (65.6, None, None), (51.2, None, None), (26.8, None, None), (25.8, None, None)] | 15 | 13 | 13 |
10.1002_ajoc.202200484 | CCCCOC(=O)C(c1ccccc1)OCCCCC(OCCCC)=O | 19 | 19 | [0.1523021 0.63984379 0.36342623 0.67578132] | [0.14802163 0.69140632 0.84891508 0.86953126] | 1H NMR | 500 MHz | CDCl3 | 7.44 (d, J = 6.8 Hz, 2H), 7.37-7.32 (m, 3H), 4.84 (s, 1H), 4.12-4.09 (m, 2H), 4.06 (t, J = 6.7 Hz, 2H), 3.58-3.54 (m, 1H), 3.47-3.43 (m, 1H), 2.33 (t, J = 7.2 Hz, 2H), 1.76-1.68 (m, 4H), 1.62-1.53 (m, 4H), 1.39-1.35 (m, 2H), 1.29-1.24 (m, 2H), 0.93 (t, J = 7.4 Hz, 3H), 0.86 (t, J = 7.4 Hz, 3H) | null | [('d', ['6.8Hz'], '2H', 7.44, 7.44), ('m', [], '3H', 7.37, 7.32), ('s', [], '1H', 4.84, 4.84), ('m', [], '2H', 4.12, 4.09), ('t', ['6.7Hz'], '2H', 4.06, 4.06), ('m', [], '1H', 3.58, 3.54), ('m', [], '1H', 3.47, 3.43), ('t', ['7.2Hz'], '2H', 2.33, 2.33), ('m', [], '4H', 1.76, 1.68), ('m', [], '4H', 1.62, 1.53), ('m', []... | 32 | 16 | 32 |
10.1002_ajoc.202200484 | CCCCOC(=O)C(c1ccccc1)OCCCCC(OCCCC)=O | 19 | 19 | [0.1523021 0.63984379 0.36342623 0.67578132] | [0.14802163 0.69140632 0.84891508 0.86953126] | 13C NMR | 125 MHz | CDCl3 | 173.6, 171.0, 136.8, 128.5, 127.1, 126.5, 81.2, 69.3, 64.9, 64.2, 34.0, 30.7, 30.5, 29.0, 21.7, 19.1, 18.9, 13.7, 13.6 | null | [(173.6, None, None), (171.0, None, None), (136.8, None, None), (128.5, None, None), (127.1, None, None), (126.5, None, None), (81.2, None, None), (69.3, None, None), (64.9, None, None), (64.2, None, None), (34.0, None, None), (30.7, None, None), (30.5, None, None), (29.0, None, None), (21.7, None, None), (19.1, None, ... | 21 | 19 | 19 |
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