Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCN(C(=O)OC(C)(C)C)CC1 | 13 | 13 | [0.28775847 0.16953125 0.71028287 0.31445312] | [0.11819637 0.33808594 0.87818797 0.51796876] | 1H NMR | 400 MHz | CDCl3 | 0.93 (s, 6H), 1.18-1.30 (m, 3H), 1.40 (t, J = 6.4 Hz, 2H), 1.47 (s, 9H), 1.75-1.92 (m, 3H), 1.96 (s, 2H), 2.12-2.24 (m, 6H), 2.66-2.78 (m, 4H), 3.06 (t, J = 5.1 Hz, 4H), 3.26 (t, J = 6.1 Hz, 2H), 4.18 (s, 1H), 5.97 (d, J = 2.3 Hz, 1H), 6.51-6.56 (m, 2H), 6.87-6.94 (m, 3H), 7.20-7.24 (m, 2H), 7.45 (t, J = 3.0 Hz, 1H), 7... | null | [('s', [], '6H', 0.93, 0.93), ('m', [], '3H', 1.3, 1.18), ('t', ['6.4Hz'], '2H', 1.4, 1.4), ('s', [], '9H', 1.47, 1.47), ('m', [], '3H', 1.92, 1.75), ('s', [], '2H', 1.96, 1.96), ('m', [], '6H', 2.24, 2.12), ('m', [], '4H', 2.78, 2.66), ('t', ['5.1Hz'], '4H', 3.06, 3.06), ('t', ['6.1Hz'], '2H', 3.26, 3.26), ('s', [], '... | 59 | 27 | 59 |
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCN(C(=O)OC(C)(C)C)CC1 | 13 | 13 | [0.28775847 0.16953125 0.71028287 0.31445312] | [0.11819637 0.33808594 0.87818797 0.51796876] | 13C NMR | 101 MHz | CDCl3 | 25.55, 28.14, 28.43, 29.18, 29.99, 35.28, 35.79, 43.60, 46.85, 46.93, 48.86, 52.19, 60.28, 79.67, 100.40, 101.57, 108.59, 108.90, 113.64, 120.60, 120.86, 125.34, 127.07, 128.20, 129.02, 129.15, 129.67, 130.79, 131.91, 133.83, 135.25, 135.65, 136.87, 142.05, 145.08, 146.22, 147.84, 154.71, 155.67, 159.44, 162.07 | null | [(25.55, None, None), (28.14, None, None), (28.43, None, None), (29.18, None, None), (29.99, None, None), (35.28, None, None), (35.79, None, None), (43.6, None, None), (46.85, None, None), (46.93, None, None), (48.86, None, None), (52.19, None, None), (60.28, None, None), (79.67, None, None), (100.4, None, None), (101.... | 50 | 41 | 41 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | 14 | 14 | [0.333601 0.53437504 0.6616788 0.60468754] | [0.11819637 0.62812504 0.87818797 0.76093754] | 1H NMR | 400 MHz | CDCl3 | 1.42 (s, 9H), 2.08-2.16 (m, 1H), 2.67-2.91 (m, 3H), 3.27-3.36 (m, 2H), 3.44-3.50 (m, 2H), 3.56 (t, J = 5.1 Hz, 2H), 3.61-3.68 (m, 4H), 3.72 (t, J = 5.3 Hz, 2H), 4.86-4.97 (m, 1H), 5.05 (s, 1H), 6.52 (d, J = 5.2 Hz, 1H), 6.91 (d, J = 8.5 Hz, 1H), 7.10 (d, J = 7.0 Hz, 1H), 7.49 (dd, J = 8.5, 7.1 Hz, 1H), 8.45 (s, 1H) | null | [('s', [], '9H', 1.42, 1.42), ('m', [], '1H', 2.16, 2.08), ('m', [], '3H', 2.91, 2.67), ('m', [], '2H', 3.36, 3.27), ('m', [], '2H', 3.5, 3.44), ('t', ['5.1Hz'], '2H', 3.56, 3.56), ('m', [], '4H', 3.68, 3.61), ('t', ['5.3Hz'], '2H', 3.72, 3.72), ('m', [], '1H', 4.97, 4.86), ('s', [], '1H', 5.05, 5.05), ('d', ['5.2Hz'],... | 32 | 16 | 32 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | 14 | 14 | [0.333601 0.53437504 0.6616788 0.60468754] | [0.11819637 0.62812504 0.87818797 0.76093754] | 13C NMR | 101 MHz | CDCl3 | 22.99, 28.55, 31.53, 40.54, 42.46, 49.02, 69.50, 70.28, 70.51, 70.90, 79.44, 110.53, 111.83, 116.85, 132.69, 136.19, 146.93, 156.22, 167.75, 168.57, 169.46, 171.26 | null | [(22.99, None, None), (28.55, None, None), (31.53, None, None), (40.54, None, None), (42.46, None, None), (49.02, None, None), (69.5, None, None), (70.28, None, None), (70.51, None, None), (70.9, None, None), (79.44, None, None), (110.53, None, None), (111.83, None, None), (116.85, None, None), (132.69, None, None), (1... | 24 | 22 | 22 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)CCCCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 20 | 20 | [0.39822237 0.46015626 0.59760972 0.60234378] | [0.11819637 0.62578128 0.87763573 0.68671879] | 1H NMR | 400 MHz | CDCl3 | 1.18-1.23 (m, 4H), 1.42 (s, 9H), 1.44-1.54 (m, 4H), 2.07 (d, J = 7.2 Hz, 2H), 2.13 (t, J = 7.5 Hz, 2H), 3.66 (q, J = 5.4 Hz, 2H), 4.35-4.40 (m, 2H), 6.12 (d, J = 4.4 Hz, 1H), 7.31 (d, J = 7.8 Hz, 1H), 7.33-7.40 (m, 2H), 7.54-7.62 (m, 2H), 7.80 (dd, J = 8.5, 7.3 Hz, 1H), 8.38 (d, J = 7.9 Hz, 1H), 8.58-8.68 (m, 2H) | null | [('m', [], '4H', 1.23, 1.18), ('s', [], '9H', 1.42, 1.42), ('m', [], '4H', 1.54, 1.44), ('d', ['7.2Hz'], '2H', 2.07, 2.07), ('t', ['7.5Hz'], '2H', 2.13, 2.13), ('q', ['5.4Hz'], '2H', 3.66, 3.66), ('m', [], '2H', 4.4, 4.35), ('d', ['4.4Hz'], '1H', 6.12, 6.12), ('d', ['7.8Hz'], '1H', 7.31, 7.31), ('m', [], '2H', 7.4, 7.3... | 35 | 17 | 35 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)CCCCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 20 | 20 | [0.39822237 0.46015626 0.59760972 0.60234378] | [0.11819637 0.62578128 0.87763573 0.68671879] | 13C NMR | 101 MHz | CDCl3 | 24.96, 25.52, 28.26, 28.87, 29.01, 35.61, 36.78, 39.54, 39.65, 80.09, 120.39, 123.01, 123.93, 126.70, 127.36, 128.75, 129.72, 130.49, 130.71, 131.24, 132.19, 133.40, 135.42, 144.60, 164.56, 164.69, 173.29, 173.48 | null | [(24.96, None, None), (25.52, None, None), (28.26, None, None), (28.87, None, None), (29.01, None, None), (35.61, None, None), (36.78, None, None), (39.54, None, None), (39.65, None, None), (80.09, None, None), (120.39, None, None), (123.01, None, None), (123.93, None, None), (126.7, None, None), (127.36, None, None), ... | 32 | 28 | 28 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCOCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 21 | 21 | [0.37833887 0.12285157 0.61804553 0.26679688] | [0.11819637 0.28945314 0.87818797 0.35039065] | 1H NMR | 400 MHz | CDCl3 | 1.46 (s, 9H), 3.55-3.66 (m, 8H), 3.68-3.72 (m, 2H), 3.90 (s, 2H), 3.98 (s, 2H), 4.36-4.43 (m, 2H), 7.33 (d, J = 7.8 Hz, 1H), 7.35-7.38 (m, 2H), 7.54-7.61 (m, 2H), 7.79 (dd, J = 8.5, 7.3 Hz, 1H), 8.37 (d, J = 7.8 Hz, 1H), 8.60-8.66 (m, 2H) | null | [('s', [], '9H', 1.46, 1.46), ('m', [], '8H', 3.66, 3.55), ('m', [], '2H', 3.72, 3.68), ('s', [], '2H', 3.9, 3.9), ('s', [], '2H', 3.98, 3.98), ('m', [], '2H', 4.43, 4.36), ('d', ['7.8Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.38, 7.35), ('m', [], '2H', 7.61, 7.54), ('dd', ['8.5Hz', '7.3Hz'], '1H', 7.79, 7.79), ('d', [... | 35 | 17 | 34 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)CCCCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 21 | 21 | [0.36287391 0.55195317 0.63351048 0.69492193] | [0.11819637 0.71835943 0.87818797 0.77929695] | 1H NMR | 400 MHz | CDCl3 | 1.25-1.34 (m, 2H), 1.43 (s, 9H), 1.45-1.61 (m, 8H), 2.04-2.09 (m, 2H), 2.09-2.14 (m, 2H), 2.19 (t, J = 7.4 Hz, 2H), 3.15 (q, J = 5.7 Hz, 2H), 3.66 (q, J = 5.4 Hz, 2H), 4.38 (t, J = 5.5 Hz, 2H), 5.79 (d, J = 5.1 Hz, 1H), 6.24 (d, J = 4.7 Hz, 1H), 7.31 (d, J = 7.8 Hz, 1H), 7.35-7.41 (m, 2H), 7.54-7.61 (m, 2H), 7.80 (dd, ... | null | [('m', [], '2H', 1.34, 1.25), ('s', [], '9H', 1.43, 1.43), ('m', [], '8H', 1.61, 1.45), ('m', [], '2H', 2.09, 2.04), ('m', [], '2H', 2.14, 2.09), ('t', ['7.4Hz'], '2H', 2.19, 2.19), ('q', ['5.7Hz'], '2H', 3.15, 3.15), ('q', ['5.4Hz'], '2H', 3.66, 3.66), ('t', ['5.5Hz'], '2H', 4.38, 4.38), ('d', ['5.1Hz'], '1H', 5.79, 5... | 42 | 21 | 42 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)CCCCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 21 | 21 | [0.36287391 0.55195317 0.63351048 0.69492193] | [0.11819637 0.71835943 0.87818797 0.77929695] | 13C NMR | 101 MHz | CDCl3 | 24.72, 24.78, 25.14, 26.46, 28.26, 29.33, 35.48, 36.06, 36.32, 39.34, 39.42, 39.77, 80.24, 120.38, 123.03, 123.96, 126.67, 127.37, 128.75, 129.71, 130.45, 130.71, 131.22, 132.16, 133.42, 135.45, 144.65, 164.55, 164.66, 172.71, 173.22, 173.25 | null | [(24.72, None, None), (24.78, None, None), (25.14, None, None), (26.46, None, None), (28.26, None, None), (29.33, None, None), (35.48, None, None), (36.06, None, None), (36.32, None, None), (39.34, None, None), (39.42, None, None), (39.77, None, None), (80.24, None, None), (120.38, None, None), (123.03, None, None), (1... | 36 | 32 | 32 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 22 | 22 | [0.33691491 0.23320314 0.66002183 0.3746094 ] | [0.11819637 0.39765626 0.87818797 0.45937501] | 1H NMR | 400 MHz | CDCl3 | 1.46 (s, 9H), 1.52-1.59 (m, 3H), 2.09-2.15 (m, 4H), 3.37 (q, J = 5.2 Hz, 2H), 3.53 (d, J = 5.0 Hz, 2H), 3.61-3.69 (m, 6H), 4.00 (s, 2H), 4.35-4.41 (m, 2H), 6.31-6.42 (m, 2H), 7.32 (d, J = 7.9 Hz, 1H), 7.35-7.40 (m, 2H), 7.55-7.60 (m, 2H), 7.79 (dd, J = 8.5, 7.3 Hz, 1H), 8.37 (d, J = 7.8 Hz, 1H), 8.60-8.67 (m, 2H) | null | [('s', [], '9H', 1.46, 1.46), ('m', [], '3H', 1.59, 1.52), ('m', [], '4H', 2.15, 2.09), ('q', ['5.2Hz'], '2H', 3.37, 3.37), ('d', ['5.0Hz'], '2H', 3.53, 3.53), ('m', [], '6H', 3.69, 3.61), ('s', [], '2H', 4.0, 4.0), ('m', [], '2H', 4.41, 4.35), ('m', [], '2H', 6.42, 6.31), ('d', ['7.9Hz'], '1H', 7.32, 7.32), ('m', [], ... | 42 | 21 | 41 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 22 | 22 | [0.33691491 0.23320314 0.66002183 0.3746094 ] | [0.11819637 0.39765626 0.87818797 0.45937501] | 13C NMR | 101 MHz | CDCl3 | 25.00, 25.09, 28.24, 36.03, 36.24, 39.18, 39.29, 39.74, 68.95, 70.01, 70.11, 70.90, 81.98, 120.44, 123.04, 123.88, 126.74, 127.35, 128.74, 129.70, 130.52, 130.65, 131.19, 132.14, 133.38, 135.37, 144.46, 164.50, 164.61, 169.84, 173.05, 173.27 | null | [(25.0, None, None), (25.09, None, None), (28.24, None, None), (36.03, None, None), (36.24, None, None), (39.18, None, None), (39.29, None, None), (39.74, None, None), (68.95, None, None), (70.01, None, None), (70.11, None, None), (70.9, None, None), (81.98, None, None), (120.44, None, None), (123.04, None, None), (123... | 36 | 32 | 32 |
10.1002_chem.202400430 | CC(C)(C)OC(=O)COCCOCCOCCNC(=O)CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O | 22 | 23 | [0.32200227 0.75546881 0.67548678 0.89921878] | [0.1187487 0.08793945 0.87874031 0.14921876] | 1H NMR | 400 MHz | CDCl3 | 1.46 (s, 9H), 1.52-1.59 (m, 4H), 2.08-2.14 (m, 4H), 3.36 (q, J = 5.6, 4.6 Hz, 2H), 3.51 (d, J = 4.2 Hz, 2H), 3.58-3.74 (m, 10H), 4.01 (s, 2H), 4.34-4.41 (m, 2H), 6.22 (t, J = 5.6 Hz, 1H), 6.33 (t, J = 5.1 Hz, 1H), 7.32 (d, J = 7.9 Hz, 1H), 7.35-7.41 (m, 2H), 7.53-7.61 (m, 2H), 7.80 (dd, J = 8.5, 7.3 Hz, 1H), 8.38 (d, J... | null | [('s', [], '9H', 1.46, 1.46), ('m', [], '4H', 1.59, 1.52), ('m', [], '4H', 2.14, 2.08), ('q', ['5.6Hz', '4.6Hz'], '2H', 3.36, 3.36), ('d', ['4.2Hz'], '2H', 3.51, 3.51), ('m', [], '10H', 3.74, 3.58), ('s', [], '2H', 4.01, 4.01), ('m', [], '2H', 4.41, 4.34), ('t', ['5.6Hz'], '1H', 6.22, 6.22), ('t', ['5.1Hz'], '1H', 6.33... | 46 | 23 | 46 |
10.1002_chem.202400430 | O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | 23 | 23 | [0.30211877 0.42734377 0.69260866 0.57109378] | [0.11819637 0.59296879 0.88039733 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 1.47-1.51 (m, 4H), 2.03-2.08 (m, 4H), 2.68-2.89 (m, 3H), 3.06-3.17 (m, 1H), 3.38 (q, J = 5.3 Hz, 2H), 3.44 (q, J = 5.3 Hz, 2H), 3.54 (t, J = 4.9 Hz, 2H), 3.58-3.68 (m, 6H), 3.71 (t, J = 5.2 Hz, 2H), 4.33 (t, J = 5.6 Hz, 2H), 4.87-4.95 (m, 1H), 6.28 (s, 1H), 6.40-6.46 (m, 1H), 6.51 (t, J = 5.4 Hz, 1H), 6.87 (d, J = 8.5 ... | null | [('m', [], '4H', 1.51, 1.47), ('m', [], '4H', 2.08, 2.03), ('m', [], '3H', 2.89, 2.68), ('m', [], '1H', 3.17, 3.06), ('q', ['5.3Hz'], '2H', 3.38, 3.38), ('q', ['5.3Hz'], '2H', 3.44, 3.44), ('t', ['4.9Hz'], '2H', 3.54, 3.54), ('m', [], '6H', 3.68, 3.58), ('t', ['5.2Hz'], '2H', 3.71, 3.71), ('t', ['5.6Hz'], '2H', 4.33, 4... | 45 | 29 | 45 |
10.1002_chem.202400430 | O=C(CCCCC(=O)NCCN1C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc(c23)C1=O)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | 23 | 23 | [0.30211877 0.42734377 0.69260866 0.57109378] | [0.11819637 0.59296879 0.88039733 0.67734381] | 13C NMR | 101 MHz | CDCl3 | 17.46, 18.72, 22.98, 24.93, 25.02, 31.57, 36.07, 39.39, 42.38, 49.05, 54.37, 69.24, 69.97, 70.17, 70.75, 110.43, 111.83, 116.86, 120.32, 122.95, 123.88, 126.66, 127.35, 128.67, 129.61, 130.43, 130.62, 131.23, 132.17, 132.63, 133.36, 135.41, 136.23, 144.51, 146.83, 164.48, 164.58, 167.73, 169.07, 169.56, 171.66, 173.17,... | null | [(17.46, None, None), (18.72, None, None), (22.98, None, None), (24.93, None, None), (25.02, None, None), (31.57, None, None), (36.07, None, None), (39.39, None, None), (42.38, None, None), (49.05, None, None), (54.37, None, None), (69.24, None, None), (69.97, None, None), (70.17, None, None), (70.75, None, None), (110... | 45 | 43 | 43 |
10.1002_chem.202400430 | [N+](c1cc(S(NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)(=O)=O)ccc1NCC1CCN(CCNC(=O)CCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1)(=O)[O-] | 40 | 40 | [0.18060849 0.15917969 0.81577591 0.30566406] | [0.11819637 0.32890628 0.88039733 0.41171877] | 13C NMR | 101 MHz | DMSO-d6 | 22.09, 24.81, 25.11, 25.89, 27.89, 28.41, 28.84, 28.98, 29.54, 30.64, 30.92, 32.07, 34.76, 35.18, 41.65, 46.23, 46.90, 48.46, 52.13, 55.76, 59.67, 68.45, 99.76, 99.79, 108.88, 108.93, 110.36, 114.25, 114.35, 116.92, 117.12, 119.61, 127.32, 127.33, 128.02, 128.90, 129.42, 129.99, 130.74, 132.07, 132.13, 134.10, 134.14, ... | null | [(22.09, None, None), (24.81, None, None), (25.11, None, None), (25.89, None, None), (27.89, None, None), (28.41, None, None), (28.84, None, None), (28.98, None, None), (29.54, None, None), (30.64, None, None), (30.92, None, None), (32.07, None, None), (34.76, None, None), (35.18, None, None), (41.65, None, None), (46.... | 66 | 59 | 58 |
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(C4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCN(CCNC(=O)COCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 | 41 | 41 | [0.16182962 0.11757813 0.83400247 0.26367189] | [0.1187487 0.28691407 0.87763573 0.36972658] | 13C NMR | 101 MHz | CDCl3 | 23.11, 25.71, 28.31, 29.34, 29.96, 30.09, 31.73, 35.39, 35.46, 35.85, 42.50, 47.01, 47.10, 48.90, 49.09, 52.36, 52.96, 53.23, 56.80, 60.44, 69.70, 70.46, 70.86, 70.96, 100.81, 101.53, 109.16, 110.60, 112.02, 113.98, 116.77, 120.85, 121.05, 125.29, 127.38, 128.36, 129.23, 129.84, 130.79, 132.06, 132.70, 133.96, 135.37, ... | null | [(23.11, None, None), (25.71, None, None), (28.31, None, None), (29.34, None, None), (29.96, None, None), (30.09, None, None), (31.73, None, None), (35.39, None, None), (35.46, None, None), (35.85, None, None), (42.5, None, None), (47.01, None, None), (47.1, None, None), (48.9, None, None), (49.09, None, None), (52.36,... | 65 | 58 | 57 |
10.1002_chem.202400430 | O=[N+]([O-])c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2Oc2cnc3[nH]ccc3c2)ccc1NCC1CCN(CCNC(=O)COCCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1 | 42 | 42 | [0.15354483 0.12373048 0.84063029 0.28320314] | [0.11819637 0.30664062 0.88039733 0.38945315] | 13C NMR | 101 MHz | CDCl3 | 23.00, 25.71, 28.31, 29.34, 31.71, 35.46, 35.87, 42.50, 47.00, 47.10, 48.91, 49.07, 52.36, 53.18, 57.00, 60.44, 69.62, 70.56, 70.73, 70.87, 71.09, 100.84, 101.50, 109.16, 110.46, 111.89, 113.97, 116.89, 120.88, 120.98, 125.31, 127.43, 128.36, 129.84, 130.78, 132.06, 132.65, 133.95, 135.38, 136.22, 136.29, 142.23, 145.4... | null | [(23.0, None, None), (25.71, None, None), (28.31, None, None), (29.34, None, None), (31.71, None, None), (35.46, None, None), (35.87, None, None), (42.5, None, None), (47.0, None, None), (47.1, None, None), (48.91, None, None), (49.07, None, None), (52.36, None, None), (53.18, None, None), (57.0, None, None), (60.44, N... | 68 | 61 | 53 |
10.1002_chem.202400430 | CC1(C)CCC(CN2CCN(c3ccc(S(=O)(=O)NC(=O)c4ccc(NCC5CCN(CCNC(=O)CCCCOCCOCCOCCNc6cccc7c6C(=O)N(C6CCC(=O)NC6=O)C7=O)CC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)=C(c2ccc(Cl)cc2)C1 | 43 | 43 | [0.12095797 0.12148438 0.88039733 0.26718752] | [0.11930102 0.31445312 0.87818797 0.3980469 ] | 13C NMR | 101 MHz | CDCl3 | 22.61, 22.82, 25.56, 26.39, 28.17, 28.95, 29.20, 29.63, 29.66, 29.70, 31.60, 31.93, 35.32, 35.91, 36.22, 42.40, 26 46.92, 46.95, 48.69, 48.91, 52.23, 52.94, 53.04, 56.84, 60.31, 69.48, 70.07, 70.62, 70.67, 70.75, 71.05, 101.07, 101.27, 109.06, 110.24, 111.64, 113.80, 116.82, 120.53, 120.79, 125.02, 125.54, 127.33, 128.... | null | [(22.61, None, None), (26.0, None, None), (22.82, None, None), (25.56, None, None), (26.39, None, None), (28.17, None, None), (28.95, None, None), (29.2, None, None), (29.63, None, None), (29.66, None, None), (29.7, None, None), (31.6, None, None), (31.93, None, None), (35.32, None, None), (35.91, None, None), (36.22, ... | 71 | 64 | 69 |
10.1021_acs.orglett.1021614 | OC/C=C/c1ccc2c(c1)OCO2 | 4 | 4 | [0.15078323 0.32578127 0.33304866 0.36484377] | [0.1474693 0.28144532 0.84836274 0.74218757] | 1H NMR | 400 MHz | CDCl3 | 1.69 (s, 1H), 4.28 (d, 2H, J = 6.0 Hz), 5.95 (s, 2H), 6.16-6.23 (m, 1H), 6.51 (d, 1H, J = 16.0 Hz), 6.74-6.82 (m, 2H), 6.92 (s, 1H) | null | [('s', [], '1H', 1.69, 1.69), ('d', ['6.0Hz'], '2H', 4.28, 4.28), ('s', [], '2H', 5.95, 5.95), ('m', [], '1H', 6.23, 6.16), ('d', ['16.0Hz'], '1H', 6.51, 6.51), ('m', [], '2H', 6.82, 6.74), ('s', [], '1H', 6.92, 6.92)] | 10 | 8 | 10 |
10.1021_acs.orglett.1021614 | OC/C=C/c1ccc2c(c1)OCO2 | 4 | 4 | [0.15078323 0.32578127 0.33304866 0.36484377] | [0.1474693 0.28144532 0.84836274 0.74218757] | 13C NMR | 100 MHz | CDCl3 | 63.6, 100.9, 105.6, 108.1, 121.0, 126.5, 130.8, 131.0, 147.2, 147.9 | null | [(63.6, None, None), (100.9, None, None), (105.6, None, None), (108.1, None, None), (121.0, None, None), (126.5, None, None), (130.8, None, None), (131.0, None, None), (147.2, None, None), (147.9, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.1021614 | O=CC=Cc1ccc2c(c1)OCO2 | 5 | 5 | [0.15078323 0.12490235 0.32117378 0.18486329] | [0.14691699 0.0953125 0.85057205 0.48359379] | 1H NMR | 400 MHz | CDCl3 | 6.05 (s, 2H), 6.56 (dd, 1H, J1 = 16.0 Hz, J2 = 7.6 Hz ), 6.86 (d, 1H, J = 8.8 Hz), 7.06-7.08 (m, 2H), 7.38 (d, 1H, J = 16.0 Hz), 9.65 (d, 1 H, J = 7.6 Hz) | null | [('s', [], '2H', 6.05, 6.05), ('dd', "['16.0Hz', '7.6Hz']", '1H', 6.56, 6.56), ('d', ['8.8Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 7.08, 7.06), ('d', ['16.0Hz'], '1H', 7.38, 7.38), ('d', ['7.6Hz'], '1H', 9.65, 9.65)] | 8 | 7 | 8 |
10.1021_acs.orglett.1021614 | O=CC=Cc1ccc2c(c1)OCO2 | 5 | 5 | [0.15078323 0.12490235 0.32117378 0.18486329] | [0.14691699 0.0953125 0.85057205 0.48359379] | 13C NMR | 100 MHz | CDCl3 | 101.9, 106.8, 108.8, 125.4, 126.9, 128.6, 148.6, 150.6, 152.7, 193.6 | null | [(101.9, None, None), (106.8, None, None), (108.8, None, None), (125.4, None, None), (126.9, None, None), (128.6, None, None), (148.6, None, None), (150.6, None, None), (152.7, None, None), (193.6, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.1021614 | O=C(CBr)N1CCCCC1 | 5 | 5 | [0.15105939 0.56796877 0.27256968 0.62421879] | [0.14581235 0.54296879 0.84836274 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 1.57-1.66 (m, 6H), 3.45 (m, 2H), 3.56 (t, 2H, J = 5.2 Hz), 3.87 (s, 2H) | null | [('m', [], '6H', 1.66, 1.57), ('m', [], '2H', 3.45, 3.45), ('t', ['5.2Hz'], '2H', 3.56, 3.56), ('s', [], '2H', 3.87, 3.87)] | 12 | 4 | 12 |
10.1021_acs.orglett.1021614 | O=C(CBr)N1CCCCC1 | 5 | 5 | [0.15105939 0.56796877 0.27256968 0.62421879] | [0.14581235 0.54296879 0.84836274 0.89062507] | 13C NMR | 100 MHz | CDCl3 | 24.1, 25.2, 26.0, 43.1, 47.8 | null | [(24.1, None, None), (25.2, None, None), (26.0, None, None), (43.1, None, None), (47.8, None, None)] | 7 | 5 | 5 |
10.1021_acs.orglett.1021614 | O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | 6 | 6 | [0.1509213 0.20507814 0.40043165 0.26289063] | [0.14802163 0.17265626 0.84891508 0.55703126] | 1H NMR | 400 MHz | CDCl3 | 1.58-1.66 (m, 6H), 3.52-3.63 (m, 4H), 5.96 (s, 2H), 6.43 (d, 1H, J = 14.8 Hz), 6.74-6.97 (m, 5H), 7.37-7.42 (m, 1H) | null | [('m', [], '6H', 1.66, 1.58), ('m', [], '4H', 3.63, 3.52), ('s', [], '2H', 5.96, 5.96), ('d', ['14.8Hz'], '1H', 6.43, 6.43), ('m', [], '5H', 6.97, 6.74), ('m', [], '1H', 7.42, 7.37)] | 19 | 11 | 19 |
10.1021_acs.orglett.1021614 | O=C(/C=C/C=C/c1ccc2c(c1)OCO2)N1CCCCC1 | 6 | 6 | [0.1509213 0.20507814 0.40043165 0.26289063] | [0.14802163 0.17265626 0.84891508 0.55703126] | 13C NMR | 100 MHz | CDCl3 | 24.5, 25.5, 26.6, 43.1, 46.7, 101.1, 105.5, 108.3, 119.9, 122.3, 125.2, 130.8, 138.0, 142.3, 147.9, 148.0, 165.2 | null | [(24.5, None, None), (25.5, None, None), (26.6, None, None), (43.1, None, None), (46.7, None, None), (101.1, None, None), (105.5, None, None), (108.3, None, None), (119.9, None, None), (122.3, None, None), (125.2, None, None), (130.8, None, None), (138.0, None, None), (142.3, None, None), (147.9, None, None), (148.0, N... | 17 | 15 | 17 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 | 8 | 8 | [0.15105939 0.65859376 0.34713281 0.72187504] | [0.14802163 0.61406253 0.84836274 0.77968751] | 1H NMR | 400 MHz | CDCl3 | 1.36 (t, 3H, J = 7.0 Hz), 4.29 (q, 2H, J = 7.1 Hz), 6.55 (d, 1H, J = 16.0 Hz), 7.66-7.73 (m, 3H), 8.24-8.26 (m, 2H) | null | [('t', ['7.0Hz'], '3H', 1.36, 1.36), ('q', ['7.1Hz'], '2H', 4.29, 4.29), ('d', ['16.0Hz'], '1H', 6.55, 6.55), ('m', [], '3H', 7.73, 7.66), ('m', [], '2H', 8.26, 8.24)] | 11 | 6 | 11 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C=C/c1ccc([N+](=O)[O-])cc1 | 8 | 8 | [0.15105939 0.65859376 0.34713281 0.72187504] | [0.14802163 0.61406253 0.84836274 0.77968751] | 13C NMR | 125 MHz | CDCl3 | 14.2, 60.9, 122.5, 124.1, 128.6, 140.5, 141.5, 148.4, 165.9 | null | [(14.2, None, None), (60.9, None, None), (122.5, None, None), (124.1, None, None), (128.6, None, None), (140.5, None, None), (141.5, None, None), (148.4, None, None), (165.9, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.1021614 | C(C)OC(=O)/C=C/c1ccc(C#N)cc1 | 9 | 9 | [0.1358706 0.13671876 0.32310692 0.19765626] | [0.133109 0.09609376 0.85057205 0.26054689] | 1H NMR | 400 MHz | CDCl3 | 1.34 (t, 3H, J = 7.2 Hz), 4.28 (q, 2H, J = 7.1 Hz), 6.52 (d, 1H, J = 16.0 Hz), 7.60-7.69 (m, 5H) | null | [('t', ['7.2Hz'], '3H', 1.34, 1.34), ('q', ['7.1Hz'], '2H', 4.28, 4.28), ('d', ['16.0Hz'], '1H', 6.52, 6.52), ('m', [], '5H', 7.69, 7.6)] | 11 | 6 | 11 |
10.1021_acs.orglett.1021614 | C(C)OC(=O)/C=C/c1ccc(C#N)cc1 | 9 | 9 | [0.1358706 0.13671876 0.32310692 0.19765626] | [0.133109 0.09609376 0.85057205 0.26054689] | 13C NMR | 100 MHz | CDCl3 | 14.1, 60.8, 113.2, 118.2, 121.7, 128.2, 132.4, 138.6, 142.0, 166.0 | null | [(14.1, None, None), (60.8, None, None), (113.2, None, None), (118.2, None, None), (121.7, None, None), (128.2, None, None), (132.4, None, None), (138.6, None, None), (142.0, None, None), (166.0, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.1021614 | O(CC)C(=O)/C=C/c1c(Cl)cccc1Cl | 9 | 9 | [0.1516117 0.35937504 0.30101414 0.43671876] | [0.14636467 0.31835938 0.85222902 0.48359379] | 1H NMR | 400 MHz | CDCl3 | 1.34 (t, 3H, J = 7.0 Hz), 4.28 (q, 2H, J = 7.1 Hz), 6.40 (d, 1H, J = 16.0 Hz), 7.26-7.54 (m, 3H), 7.99 (d, 1H, J = 16.0 Hz) | null | [('t', ['7.0Hz'], '3H', 1.34, 1.34), ('q', ['7.1Hz'], '2H', 4.28, 4.28), ('d', ['16.0Hz'], '1H', 6.4, 6.4), ('m', [], '3H', 7.54, 7.26), ('d', ['16.0Hz'], '1H', 7.99, 7.99)] | 10 | 6 | 10 |
10.1021_acs.orglett.1021614 | O(CC)C(=O)/C=C/c1c(Cl)cccc1Cl | 9 | 9 | [0.1516117 0.35937504 0.30101414 0.43671876] | [0.14636467 0.31835938 0.85222902 0.48359379] | 13C NMR | 100 MHz | CDCl3 | 14.1, 60.7, 126.7, 128.6, 129.6, 131.9, 134.8, 137.9, 166.1 | null | [(14.1, None, None), (60.7, None, None), (126.7, None, None), (128.6, None, None), (129.6, None, None), (131.9, None, None), (134.8, None, None), (137.9, None, None), (166.1, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 | 9 | 9 | [0.15078323 0.58203129 0.34740898 0.64453125] | [0.14802163 0.54023442 0.84836274 0.74257814] | 1H NMR | 400 MHz | CDCl3 | 1.34 (t, 3H, J = 7.2 Hz), 4.28 (q, 2H, J = 7.1 Hz), 6.50 (d, 1H, J = 16.0 Hz), 7.59-7.65 (m, 3H), 8.02 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.34, 1.34), ('q', ['7.1Hz'], '2H', 4.28, 4.28), ('d', ['16.0Hz'], '1H', 6.5, 6.5), ('m', [], '3H', 7.65, 7.59), ('s', [], '1H', 8.02, 8.02)] | 10 | 7 | 10 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C=C/c1ccc(Cl)c([N+](=O)[O-])c1 | 9 | 9 | [0.15078323 0.58203129 0.34740898 0.64453125] | [0.14802163 0.54023442 0.84836274 0.74257814] | 13C NMR | 100 MHz | CDCl3 | 14.1, 60.9, 121.7, 124.3, 128.0, 131.7, 132.3, 134.4, 139.2, 140.3, 165.7 | null | [(14.1, None, None), (60.9, None, None), (121.7, None, None), (124.3, None, None), (128.0, None, None), (131.7, None, None), (132.3, None, None), (134.4, None, None), (139.2, None, None), (140.3, None, None), (165.7, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.1021614 | C(=CC(=O)OCC)CCCCCCCCC | 10 | 10 | [0.15105939 0.65000006 0.29742406 0.68906256] | [0.13752756 0.61445317 0.85167668 0.77929695] | 1H NMR | 400 MHz | CDCl3 | 0.88 (t, 3H, J = 6.6 Hz), 1.26-1.29 (m, 17H), 2.16-2.22 (m, 2H), 4.18 (q, 2H, J = 7.1 Hz ), 5.80 (d, 1H, J = 15.6 Hz), 6.93-7.00 (m, 1H) | null | [('t', ['6.6Hz'], '3H', 0.88, 0.88), ('m', [], '17H', 1.29, 1.26), ('m', [], '2H', 2.22, 2.16), ('q', ['7.1Hz'], '2H', 4.18, 4.18), ('d', ['15.6Hz'], '1H', 5.8, 5.8), ('m', [], '1H', 7.0, 6.93)] | 26 | 13 | 26 |
10.1021_acs.orglett.1021614 | C(=CC(=O)OCC)CCCCCCCCC | 10 | 10 | [0.15105939 0.65000006 0.29742406 0.68906256] | [0.13752756 0.61445317 0.85167668 0.77929695] | 13C NMR | 100 MHz | CDCl3 | 14.1, 14.3, 22.7, 28.1, 29.2, 29.3, 29.4, 30.9, 31.9, 32.2, 60.2, 121.2, 149.6, 166.9 | null | [(14.1, None, None), (14.3, None, None), (22.7, None, None), (28.1, None, None), (29.2, None, None), (29.3, None, None), (29.4, None, None), (30.9, None, None), (31.9, None, None), (32.2, None, None), (60.2, None, None), (121.2, None, None), (149.6, None, None), (166.9, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccccc1 | 11 | 11 | [0.15105939 0.13515626 0.30156646 0.19179689] | [0.14581235 0.09575195 0.84725811 0.26054689] | 1H NMR | 400 MHz | CDCl3 | 1.26 (t, 3H, J = 7.0 Hz), 2.03 (s, 3H), 4.19 (q, 2H, J = 7.2 Hz), 7.22-7.31 (m, 5H), 7.61 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 1.26, 1.26), ('s', [], '3H', 2.03, 2.03), ('q', ['7.2Hz'], '2H', 4.19, 4.19), ('m', [], '5H', 7.31, 7.22), ('s', [], '1H', 7.61, 7.61)] | 14 | 7 | 14 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccccc1 | 11 | 11 | [0.15105939 0.13515626 0.30156646 0.19179689] | [0.14581235 0.09575195 0.84725811 0.26054689] | 13C NMR | 100 MHz | CDCl3 | 13.9, 14.2, 60.7, 128.1, 128.2, 128.5, 129.5, 135.8, 138.5, 168.6 | null | [(13.9, None, None), (14.2, None, None), (60.7, None, None), (128.1, None, None), (128.2, None, None), (128.5, None, None), (129.5, None, None), (135.8, None, None), (138.5, None, None), (168.6, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccc2c(c1)OCO2 | 11 | 11 | [0.15105939 0.35546879 0.33719105 0.41406254] | [0.14857395 0.31718753 0.84836274 0.51953129] | 1H NMR | 400 MHz | CDCl3 | 1.36 (t, 3H, J = 7.2 Hz), 2.13 (s, 3H), 4.27 (q, 2H, J = 7.2 Hz), 6.00 (s, 2H), 6.75-6.95 (m, 3H), 7.61 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.36, 1.36), ('s', [], '3H', 2.13, 2.13), ('q', ['7.2Hz'], '2H', 4.27, 4.27), ('s', [], '2H', 6.0, 6.0), ('m', [], '3H', 6.95, 6.75), ('s', [], '1H', 7.61, 7.61)] | 14 | 8 | 14 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccc2c(c1)OCO2 | 11 | 11 | [0.15105939 0.35546879 0.33719105 0.41406254] | [0.14857395 0.31718753 0.84836274 0.51953129] | 13C NMR | 100 MHz | CDCl3 | 14.2, 14.5, 60.9, 101.4, 108.4, 109.7, 124.7, 127.1, 130.1, 138.5, 147.8, 168.9 | null | [(14.2, None, None), (14.5, None, None), (60.9, None, None), (101.4, None, None), (108.4, None, None), (109.7, None, None), (124.7, None, None), (127.1, None, None), (130.1, None, None), (138.5, None, None), (147.8, None, None), (168.9, None, None)] | 13 | 13 | 12 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccc(Cl)cc1 | 12 | 12 | [0.15133554 0.13515626 0.33691491 0.19726564] | [0.14857395 0.09570313 0.84725811 0.26074221] | 1H NMR | 400 MHz | CDCl3 | 1.35 (t, 3H, J = 7.2 Hz), 2.09 (s, 3H), 4.27 (q, 2H, J = 7.1 Hz), 7.31-7.37 (m, 4H), 7.62 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.35, 1.35), ('s', [], '3H', 2.09, 2.09), ('q', ['7.1Hz'], '2H', 4.27, 4.27), ('m', [], '4H', 7.37, 7.31), ('s', [], '1H', 7.62, 7.62)] | 13 | 6 | 13 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccc(Cl)cc1 | 12 | 12 | [0.15133554 0.13515626 0.33691491 0.19726564] | [0.14857395 0.09570313 0.84725811 0.26074221] | 13C NMR | 125 MHz | CDCl3 | 13.9, 14.2, 60.8, 128.5, 129.1, 130.7, 134.0, 134.2, 137.1, 168.3 | null | [(13.9, None, None), (14.2, None, None), (60.8, None, None), (128.5, None, None), (129.1, None, None), (130.7, None, None), (134.0, None, None), (134.2, None, None), (137.1, None, None), (168.3, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccccc1Br | 12 | 12 | [0.15078323 0.36289065 0.30156646 0.43789064] | [0.14691699 0.31738281 0.85278131 0.51875004] | 1H NMR | 400 MHz | CDCl3 | 1.27 (t, 3H, J = 7.0 Hz), 1.89 (s, 3H), 4.20 (q, 2H, J = 6.9 Hz), 7.09-7.24 (m, 3H), 7.52 (d, 1H, J = 8.0 Hz), 7.62 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 1.27, 1.27), ('s', [], '3H', 1.89, 1.89), ('q', ['6.9Hz'], '2H', 4.2, 4.2), ('m', [], '3H', 7.24, 7.09), ('d', ['8.0Hz'], '1H', 7.52, 7.52), ('s', [], '1H', 7.62, 7.62)] | 13 | 8 | 13 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccccc1Br | 12 | 12 | [0.15078323 0.36289065 0.30156646 0.43789064] | [0.14691699 0.31738281 0.85278131 0.51875004] | 13C NMR | 100 MHz | CDCl3 | 14.1, 14.4, 61.1, 124.3, 127.1, 129.6, 130.5, 130.6, 132.9, 136.5, 138.1, 168.2 | null | [(14.1, None, None), (14.4, None, None), (61.1, None, None), (124.3, None, None), (127.1, None, None), (129.6, None, None), (130.5, None, None), (130.6, None, None), (132.9, None, None), (136.5, None, None), (138.1, None, None), (168.2, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1c(Cl)cccc1Cl | 13 | 13 | [0.14940243 0.39609377 0.30156646 0.46015626] | [0.14470771 0.35546879 0.85167668 0.48750004] | 1H NMR | 400 MHz | CDCl3 | 1.36 (t, 3H, J = 7.2 Hz), 1.98 (s, 3H), 4.28 (q, 2H, J = 7.2 Hz), 7.26-7.28 (m, 2H), 7.44 (s, 1H), 7.68 (s, 1H) | null | [('t', ['7.2Hz'], '3H', 1.36, 1.36), ('s', [], '3H', 1.98, 1.98), ('q', ['7.2Hz'], '2H', 4.28, 4.28), ('m', [], '2H', 7.28, 7.26), ('s', [], '1H', 7.44, 7.44), ('s', [], '1H', 7.68, 7.68)] | 12 | 6 | 12 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccc(Cl)c([N+](=O)[O-])c1 | 13 | 13 | [0.15105939 0.62109375 0.34823744 0.68515631] | [0.14967859 0.50546877 0.78429371 0.51953129] | 1H NMR | 400 MHz | CDCl3 | 1.34 (t, 3H, J = 7.0 Hz), 2.10 (s, 3H), 4.27 (q, 2H, J = 6.8 Hz), 7.53-7.59 (m, 3H), 7.88 (s, 1H) | null | [('t', ['7.0Hz'], '3H', 1.34, 1.34), ('s', [], '3H', 2.1, 2.1), ('q', ['6.8Hz'], '2H', 4.27, 4.27), ('m', [], '3H', 7.59, 7.53), ('s', [], '1H', 7.88, 7.88)] | 12 | 7 | 12 |
10.1021_acs.orglett.1021614 | CCOC(=O)/C(C)=C/c1ccc(Cl)c([N+](=O)[O-])c1 | 13 | 13 | [0.15105939 0.62109375 0.34823744 0.68515631] | [0.14967859 0.50546877 0.78429371 0.51953129] | 13C NMR | 100 MHz | CDCl3 | 13.9, 14.1, 61.2, 126.0, 126.3, 131.7, 131.9, 133.6, 134.4, 135.8, 147.7, 167.5 | null | [(13.9, None, None), (14.1, None, None), (61.2, None, None), (126.0, None, None), (126.3, None, None), (131.7, None, None), (131.9, None, None), (133.6, None, None), (134.4, None, None), (135.8, None, None), (147.7, None, None), (167.5, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.1021614 | C(CCCCCCCCC)=C(C)C(=O)OCC | 14 | 14 | [0.15188787 0.65937504 0.29825254 0.70937501] | [0.14857395 0.50546877 0.84781045 0.55703126] | 1H NMR | 400 MHz | CDCl3 | 0.89 (s, 3H), 1.31 (m, 17H), 1.83 (s, 3H), 2.16-2.18 (m, 2H), 4.20 (q, 2H, J = 7.1 Hz ), 6.77 (t, 1H, J = 7.0 Hz) | null | [('s', [], '3H', 0.89, 0.89), ('m', [], '17H', 1.31, 1.31), ('s', [], '3H', 1.83, 1.83), ('m', [], '2H', 2.18, 2.16), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('t', ['7.0Hz'], '1H', 6.77, 6.77)] | 28 | 13 | 28 |
10.1021_acs.orglett.1021614 | C(CCCCCCCCC)=C(C)C(=O)OCC | 14 | 14 | [0.15188787 0.65937504 0.29825254 0.70937501] | [0.14857395 0.50546877 0.84781045 0.55703126] | 13C NMR | 100 MHz | CDCl3 | 12.5, 14.2, 14.4, 22.8, 28.7, 28.8, 29.4, 29.5, 29.6, 29.7, 32.0, 60.5, 127.8, 142.6, 168.5 | null | [(12.5, None, None), (14.2, None, None), (14.4, None, None), (22.8, None, None), (28.7, None, None), (28.8, None, None), (29.4, None, None), (29.5, None, None), (29.6, None, None), (29.7, None, None), (32.0, None, None), (60.5, None, None), (127.8, None, None), (142.6, None, None), (168.5, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/c1ccccc1 | 15 | 15 | [0.14912627 0.13251954 0.27947368 0.18876954] | [0.22203245 0.09433594 0.84836274 0.22382813] | 1H NMR | 400 MHz | CDCl3 | 2.39 (s, 3H), 6.73 (d, 1H, J = 16.4 Hz), 7.40-7.42 (m, 3H), 7.51-7.57 (m, 3H) | null | [('s', [], '3H', 2.39, 2.39), ('d', ['16.4Hz'], '1H', 6.73, 6.73), ('m', [], '3H', 7.42, 7.4), ('m', [], '3H', 7.57, 7.51)] | 10 | 6 | 10 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/c1ccccc1 | 15 | 15 | [0.14912627 0.13251954 0.27947368 0.18876954] | [0.22203245 0.09433594 0.84836274 0.22382813] | 13C NMR | 100 MHz | CDCl3 | 27.4, 127.0, 128.1, 128.8, 130.4, 134.3, 143.3, 198.3 | null | [(27.4, None, None), (127.0, None, None), (128.1, None, None), (128.8, None, None), (130.4, None, None), (134.3, None, None), (143.3, None, None), (198.3, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/c1ccc(F)cc1 | 15 | 15 | [0.15050707 0.57265626 0.305985 0.63515626] | [0.14691699 0.53984378 0.84725811 0.70546876] | 1H NMR | 400 MHz | CDCl3 | 2.40 (s, 3H), 6.64 (d, 1H, J = 16.0 Hz), 7.06-7.10 (m, 2H), 7.46-7.55 (m, 3H) | null | [('s', [], '3H', 2.4, 2.4), ('d', ['16.0Hz'], '1H', 6.64, 6.64), ('m', [], '2H', 7.1, 7.06), ('m', [], '3H', 7.55, 7.46)] | 9 | 5 | 9 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/c1ccc(Cl)cc1 | 16 | 16 | [0.15078323 0.13535157 0.31454596 0.19746094] | [0.14871203 0.24609377 0.25144345 0.25859376] | 1H NMR | 400 MHz | CDCl3 | 2.42 (s, 3H), 6.62 (d, 1H, J = 16.4 Hz), 7.24-7.34 (m, 2H), 7.61 (m, 2H), 7.88 (d, 1H, J = 16.0 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('d', ['16.4Hz'], '1H', 6.62, 6.62), ('m', [], '2H', 7.34, 7.24), ('m', [], '2H', 7.61, 7.61), ('d', ['16.0Hz'], '1H', 7.88, 7.88)] | 9 | 5 | 9 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/c1ccc(Cl)cc1 | 16 | 16 | [0.15078323 0.13535157 0.31454596 0.19746094] | [0.14871203 0.24609377 0.25144345 0.25859376] | 13C NMR | 100 MHz | CDCl3 | 27.1, 125.4, 127.6, 127.7, 129.7, 131.3, 133.3, 134.3, 141.7, 198.1 | null | [(27.1, None, None), (125.4, None, None), (127.6, None, None), (127.7, None, None), (129.7, None, None), (131.3, None, None), (133.3, None, None), (134.3, None, None), (141.7, None, None), (198.1, None, None)] | 10 | 8 | 10 |
10.1021_acs.orglett.1021614 | [N+](=O)([O-])c1ccc(/C=C/C(C)=O)cc1 | 16 | 16 | [0.1516117 0.57812504 0.32642083 0.640625 ] | [0.14802163 0.53984378 0.85167668 0.70468756] | 1H NMR | 400 MHz | CDCl3 | 2.42 (s, 3H), 6.82 (d, 1H, J = 16.4 Hz), 7.53 (d, 1H, J = 16.4 Hz), 7.70 (d, 2H, J = 8.8 Hz), 8.23 (d, 2H, J = 8.8 Hz) | null | [('s', [], '3H', 2.42, 2.42), ('d', ['16.4Hz'], '1H', 6.82, 6.82), ('d', ['16.4Hz'], '1H', 7.53, 7.53), ('d', ['8.8Hz'], '2H', 7.7, 7.7), ('d', ['8.8Hz'], '2H', 8.23, 8.23)] | 9 | 5 | 9 |
10.1021_acs.orglett.1021614 | [N+](=O)([O-])c1ccc(/C=C/C(C)=O)cc1 | 16 | 16 | [0.1516117 0.57812504 0.32642083 0.640625 ] | [0.14802163 0.53984378 0.85167668 0.70468756] | 13C NMR | 125 MHz | CDCl3 | 28.1, 124.2, 128.8, 130.4, 140.1, 140.7, 148.6, 197.5 | null | [(28.1, None, None), (124.2, None, None), (128.8, None, None), (130.4, None, None), (140.1, None, None), (140.7, None, None), (148.6, None, None), (197.5, None, None)] | 10 | 8 | 8 |
10.1021_acs.orglett.1021614 | C(#N)c1ccc(/C=C/C(C)=O)cc1 | 17 | 17 | [0.15078323 0.13339844 0.31868836 0.19414064] | [0.1474693 0.09550781 0.84946742 0.26074221] | 1H NMR | 400 MHz | CDCl3 | 2.40 (s, 3H), 6.77 (d, 1H, J = 16.0 Hz), 7.48 (d, 1H, J = 16.4 Hz), 7.62-7.69 (m, 4H) | null | [('s', [], '3H', 2.4, 2.4), ('d', ['16.0Hz'], '1H', 6.77, 6.77), ('d', ['16.4Hz'], '1H', 7.48, 7.48), ('m', [], '4H', 7.69, 7.62)] | 9 | 5 | 9 |
10.1021_acs.orglett.1021614 | C(#N)c1ccc(/C=C/C(C)=O)cc1 | 17 | 17 | [0.15078323 0.13339844 0.31868836 0.19414064] | [0.1474693 0.09550781 0.84946742 0.26074221] | 13C NMR | 100 MHz | CDCl3 | 28.0, 113.6, 118.3, 128.6, 129.8, 132.7, 138.8, 140.6, 197.6 | null | [(28.0, None, None), (113.6, None, None), (118.3, None, None), (128.6, None, None), (129.8, None, None), (132.7, None, None), (138.8, None, None), (140.6, None, None), (197.6, None, None)] | 11 | 9 | 9 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/C=C/c1ccccc1 | 18 | 18 | [0.15050707 0.13300782 0.32255458 0.19082033] | [0.14581235 0.09570313 0.84725811 0.26035158] | 1H NMR | 400 MHz | CDCl3 | 2.34 (s, 3H), 6.28 (d, 1H, J = 15.6 Hz), 6.91-7.00 (m, 2H), 7.28-7.39 (m, 4H), 7.48-7.57 (m, 2H) | null | [('s', [], '3H', 2.34, 2.34), ('d', ['15.6Hz'], '1H', 6.28, 6.28), ('m', [], '2H', 7.0, 6.91), ('m', [], '4H', 7.39, 7.28), ('m', [], '2H', 7.57, 7.48)] | 12 | 8 | 12 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/C=C/c1ccccc1 | 18 | 18 | [0.15050707 0.13300782 0.32255458 0.19082033] | [0.14581235 0.09570313 0.84725811 0.26035158] | 13C NMR | 100 MHz | CDCl3 | 27.4, 126.7, 127.3, 128.9, 129.2, 130.5, 136.0, 141.3, 143.5, 198.4 | null | [(27.4, None, None), (126.7, None, None), (127.3, None, None), (128.9, None, None), (129.2, None, None), (130.5, None, None), (136.0, None, None), (141.3, None, None), (143.5, None, None), (198.4, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/CCc1ccccc1 | 18 | 18 | [0.1488501 0.35625003 0.32200227 0.41328126] | [0.14691699 0.31757813 0.84946742 0.48281251] | 1H NMR | 400 MHz | CDCl3 | 2.22 (s, 3H), 2.54 (q, 2H, J = 7.1 Hz), 2.78 (t, 2H, J = 7.6 Hz), 6.08 (d, 1H, J = 16.0 Hz), 6.78-6.85 (m, 1H), 7.17-7.30 (m, 5H) | null | [('s', [], '3H', 2.22, 2.22), ('q', ['7.1Hz'], '2H', 2.54, 2.54), ('t', ['7.6Hz'], '2H', 2.78, 2.78), ('d', ['16.0Hz'], '1H', 6.08, 6.08), ('m', [], '1H', 6.85, 6.78), ('m', [], '5H', 7.3, 7.17)] | 14 | 8 | 14 |
10.1021_acs.orglett.1021614 | CC(=O)/C=C/CCc1ccccc1 | 18 | 18 | [0.1488501 0.35625003 0.32200227 0.41328126] | [0.14691699 0.31757813 0.84946742 0.48281251] | 13C NMR | 100 MHz | CDCl3 | 26.8, 34.0, 34.3, 126.1, 128.2, 128.4, 131.6, 140.5, 147.0, 198.4 | null | [(26.8, None, None), (34.0, None, None), (34.3, None, None), (126.1, None, None), (128.2, None, None), (128.4, None, None), (131.6, None, None), (140.5, None, None), (147.0, None, None), (198.4, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.1021614 | C(=CC(C)=O)CCCCCCCCC | 18 | 18 | [0.15133554 0.57460939 0.27726439 0.61445317] | [0.15078323 0.54062502 0.85278131 0.70312507] | 1H NMR | 400 MHz | CDCl3 | 0.88-0.90 (m, 3H), 1.28 (m, 16H), 2.26 (s, 3H), 6.09 (d, 1H, J = 16.0 Hz), 6.79-6.86 (m, 1H) | null | [('m', [], '3H', 0.9, 0.88), ('m', [], '16H', 1.28, 1.28), ('s', [], '3H', 2.26, 2.26), ('d', ['16.0Hz'], '1H', 6.09, 6.09), ('m', [], '1H', 6.86, 6.79)] | 24 | 12 | 24 |
10.1021_acs.orglett.1021614 | C(=CC(C)=O)CCCCCCCCC | 18 | 18 | [0.15133554 0.57460939 0.27726439 0.61445317] | [0.15078323 0.54062502 0.85278131 0.70312507] | 13C NMR | 125 MHz | CDCl3 | 14.1, 22.7, 26.9, 28.1, 29.4, 29.5, 29.7, 31.0, 31.9, 32.5, 131.3, 148.7, 198.8 | null | [(14.1, None, None), (22.7, None, None), (26.9, None, None), (28.1, None, None), (29.4, None, None), (29.5, None, None), (29.7, None, None), (31.0, None, None), (31.9, None, None), (32.5, None, None), (131.3, None, None), (148.7, None, None), (198.8, None, None)] | 13 | 13 | 13 |
10.1039_c1cc12720a | CCOC(=O)O/N=C/c1ccccc1-c1ccc(OC)cc1 | 3 | 3 | [0.39468753 0.26835939 0.60363975 0.35820315] | [0.12050684 0.40781252 0.88058436 0.68906256] | 13C NMR | 100 MHz | CDCl3 | 14.3, 55.4, 64.8, 114.0, 127.4, 127.4, 127.5, 130.3, 130.9, 131.2, 131.3, 143.2, 153.8, 155.4, 159.5 | null | [(14.3, None, None), (55.4, None, None), (64.8, None, None), (114.0, None, None), (127.4, None, None), (127.4, None, None), (127.5, None, None), (130.3, None, None), (130.9, None, None), (131.2, None, None), (131.3, None, None), (143.2, None, None), (153.8, None, None), (155.4, None, None), (159.5, None, None)] | 17 | 15 | 15 |
10.1039_c1cc12720a | COc1ccc(-c2ccccc2/C=N/OC(=O)Oc2ccccc2)cc1 | 3 | 3 | [0.38473742 0.72500001 0.61580098 0.81562504] | [0.12050684 0.86640629 0.87837324 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 55.4, 114.1, 120.9, 126.3, 127.3, 127.4, 127.5, 129.6, 130.3, 130.9, 131.1, 131.5, 143.4, 150.9, 152.2, 156.2, 159.5 | null | [(55.4, None, None), (114.1, None, None), (120.9, None, None), (126.3, None, None), (127.3, None, None), (127.4, None, None), (127.5, None, None), (129.6, None, None), (130.3, None, None), (130.9, None, None), (131.1, None, None), (131.5, None, None), (143.4, None, None), (150.9, None, None), (152.2, None, None), (156.... | 21 | 17 | 17 |
10.1039_c1cc12720a | Cc1nc2ccccc2c2ccccc12 | 6 | 6 | [0.43006569 0.2730469 0.56936717 0.36835938] | [0.11940127 0.41953127 0.88003155 0.63359378] | 13C NMR | 75 MHz | CDCl3 | 23.8, 122.4, 122.7, 124.2, 126.3, 126.7, 127.0, 127.7, 129.1, 129.8, 130.9, 133.0, 144.1, 159.3 | null | [(23.8, None, None), (122.4, None, None), (122.7, None, None), (124.2, None, None), (126.3, None, None), (126.7, None, None), (127.0, None, None), (127.7, None, None), (129.1, None, None), (129.8, None, None), (130.9, None, None), (133.0, None, None), (144.1, None, None), (159.3, None, None)] | 14 | 14 | 14 |
10.1039_c1cc12720a | C(c1ccc2c(c1)nc(C)c1ccccc21)(F)(F)F | 10 | 10 | [0.41624607 0.34062503 0.58208116 0.43789064] | [0.11940127 0.48828129 0.88003155 0.73828132] | 19F NMR | 400 MHz | CDCl3 | -62.75 (CF3) | null | [(-62.75, None, None)] | 3 | 1 | 1 |
10.1039_c1cc12720a | [Na+].CC(=O)c1ccccc1-c1ccc([N+](=O)[O-])cc1 | 10 | 11 | [0.41348215 0.77421878 0.58595068 0.87109382] | [0.01160846 0. 0.87671483 0.02939453] | 1H NMR | 400 MHz | CDCl3 | 2.26 (s, 3H, Ha), 7.36 (d, J = 7.5 Hz, 1H, Hb),7.47 (d, J = 8.7 Hz, 2H, Hf), 7.52 (m, 1H, Hd), 7.58 (m, 1H, Hc), 7.69 (d, J = 7.5 Hz, 1H, He), 8.28 (d, J = 8.7 Hz, 2H, Hg) | null | [('s', [], '3H', 2.26, 2.26), ('d', ['7.5Hz'], '1H', 7.36, 7.36), ('d', ['8.7Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 7.52, 7.52), ('m', [], '1H', 7.58, 7.58), ('d', ['7.5Hz'], '1H', 7.69, 7.69), ('d', ['8.7Hz'], '2H', 8.28, 8.28)] | 11 | 7 | 11 |
10.1039_c1cc12720a | [Na+].CC(=O)c1ccccc1-c1ccc([N+](=O)[O-])cc1 | 10 | 11 | [0.41348215 0.77421878 0.58595068 0.87109382] | [0.01160846 0. 0.87671483 0.02939453] | 13C NMR | 100 MHz | CDCl3 | 30.1, 123.7, 128.6, 128.7, 129.6, 130.5, 131.3, 133.1, 138.7, 139.7, 148.0, 202.4 | null | [(30.1, None, None), (123.7, None, None), (128.6, None, None), (128.7, None, None), (129.6, None, None), (130.5, None, None), (131.3, None, None), (133.1, None, None), (138.7, None, None), (139.7, None, None), (148.0, None, None), (202.4, None, None)] | 14 | 12 | 12 |
10.1039_c1cc12720a | [N+](c1ccc2c(c1)nc(C)c1ccccc21)(=O)[O-] | 12 | 12 | [0.41514051 0.40390627 0.58484507 0.50078128] | [0.11940127 0.55234377 0.88003155 0.76718756] | 1H NMR | 400 MHz | CDCl3 | 3.09 (s, 3H, Ha), 7.85 (m, 1H, Hd), 7.95 (m, 1H, Hc), 8.30 (dd, J = 0.7 Hz, 8.2 Hz, 1H, He), 8.40 (dd, J = 2.4 Hz, 9.0 Hz, 1H, Hg), 8.65 (d, J = 9.0 Hz, 1H, Hf), 8.66 (d, J = 8.1 Hz, 1H, Hb), 8.96 (d, J = 2.4 Hz, 1H, Hh) | null | [('s', [], '3H', 3.09, 3.09), ('m', [], '1H', 7.85, 7.85), ('m', [], '1H', 7.95, 7.95), ('dd', ['0.7Hz', '8.2Hz'], '1H', 8.3, 8.3), ('dd', ['2.4Hz', '9.0Hz'], '1H', 8.4, 8.4), ('d', ['9.0Hz'], '1H', 8.65, 8.65), ('d', ['8.1Hz'], '1H', 8.66, 8.66), ('d', ['2.4Hz'], '1H', 8.96, 8.96)] | 10 | 8 | 10 |
10.1039_c1cc12720a | [N+](c1ccc2c(c1)nc(C)c1ccccc21)(=O)[O-] | 12 | 12 | [0.41514051 0.40390627 0.58484507 0.50078128] | [0.11940127 0.55234377 0.88003155 0.76718756] | 13C NMR | 100 MHz | CDCl3 | 25.5, 120.1, 123.2, 123.4, 125.2, 126.8, 126.9, 128.5, 129.4, 131.3, 131.4, 143.2, 147.5, 161.7 | null | [(25.5, None, None), (120.1, None, None), (123.2, None, None), (123.4, None, None), (125.2, None, None), (126.8, None, None), (126.9, None, None), (128.5, None, None), (129.4, None, None), (131.3, None, None), (131.4, None, None), (143.2, None, None), (147.5, None, None), (161.7, None, None)] | 14 | 14 | 14 |
10.1039_c1cc12720a | CCOC(=O)O/N=C(\C)c1ccccc1-c1ccc(OC)cc1 | 13 | 13 | [0.39579309 0.73906253 0.60585086 0.83281253] | [0.11995405 0.83984382 0.66389314 0.85390626] | 1H NMR | 400 MHz | CDCl3 | 1.39 (t, J = 7.1 Hz, 3H, Ha), 1.78 (s, 3H, Hc), 3.85 (s, 3H, Hj), 4.36 (q, J = 7.1 Hz, 2H, Hb), 6.94 (d, J = 8.8 Hz, 2H, Hi), 7.32-7.38 (m, 4H, HArH), 7.44-7.51 (m, 2H, HArH) | null | [('t', ['7.1Hz'], '3H', 1.39, 1.39), ('s', [], '3H', 1.78, 1.78), ('s', [], '3H', 3.85, 3.85), ('q', ['7.1Hz'], '2H', 4.36, 4.36), ('d', ['8.8Hz'], '2H', 6.94, 6.94), ('m', [], '4H', 7.38, 7.32), ('m', [], '2H', 7.51, 7.44)] | 19 | 10 | 19 |
10.1039_c1cc12720a | CCOC(=O)O/N=C(\C)c1ccccc1-c1ccc(OC)cc1 | 13 | 13 | [0.39579309 0.73906253 0.60585086 0.83281253] | [0.11995405 0.83984382 0.66389314 0.85390626] | 13C NMR | 100 MHz | CDCl3 | 14.3, 18.0, 55.3, 64.7, 114.1, 127.0, 129.7, 129.9, 130.1, 130.2, 132.8, 134.8, 140.2, 153.9, 159.3, 166.9 | null | [(14.3, None, None), (18.0, None, None), (55.3, None, None), (64.7, None, None), (114.1, None, None), (127.0, None, None), (129.7, None, None), (129.9, None, None), (130.1, None, None), (130.2, None, None), (132.8, None, None), (134.8, None, None), (140.2, None, None), (153.9, None, None), (159.3, None, None), (166.9, ... | 18 | 16 | 16 |
10.1039_c1cc12720a | CC(=O)c1ccccc1-c1ccc(Cl)cc1 | 14 | 15 | [0.42122113 0.76992189 0.57765893 0.86718757] | [0.01160846 0. 0.87782044 0.0293457 ] | 13C NMR | 100 MHz | CDCl3 | 30.5, 98.7, 127.8, 128.1, 128.9, 130.1, 130.3, 130.9, 134.1, 139.3, 140.6, 204.2 | null | [(30.5, None, None), (98.7, None, None), (127.8, None, None), (128.1, None, None), (128.9, None, None), (130.1, None, None), (130.3, None, None), (130.9, None, None), (134.1, None, None), (139.3, None, None), (140.6, None, None), (204.2, None, None)] | 14 | 12 | 12 |
10.1039_c1cc12720a | Cc1nc2cc(Cl)ccc2c2ccccc12 | 16 | 16 | [0.42343227 0.37050783 0.57600057 0.46875004] | [0.11940127 0.52031253 0.88003155 0.73437507] | 1H NMR | 300 MHz | CDCl3 | 3.02 (s, 3H, Ha), 7.55 (dd, J = 2.2 Hz, 8.8 Hz, 1H, Hg), 7.70 (m, 1H, Hc), 7.84 (m, 1H, Hd), 8.08 (d, J = 2.2 Hz, 1H, Hh), 8.20 (d, J = 7.6 Hz, 1H, Hb), 8.41 (d, J = 8.8 Hz, 1H, Hf), 8.53 (d, J = 8.2 Hz, 1H, He) | null | [('s', [], '3H', 3.02, 3.02), ('dd', ['2.2Hz', '8.8Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.7, 7.7), ('m', [], '1H', 7.84, 7.84), ('d', ['2.2Hz'], '1H', 8.08, 8.08), ('d', ['7.6Hz'], '1H', 8.2, 8.2), ('d', ['8.8Hz'], '1H', 8.41, 8.41), ('d', ['8.2Hz'], '1H', 8.53, 8.53)] | 10 | 8 | 10 |
10.1039_c1cc12720a | C/C(=N\O)c1c(-c2ccc(OC)cc2)cco1 | 17 | 17 | [0.41458774 0.7058594 0.58429232 0.79570315] | [0.12050684 0.84531256 0.87947875 0.89375004] | 1H NMR | 400 MHz | CDCl3 | 2.08 (s, 3H, Ha), 3.83 (s, 3H, Hf), 6.50 (d, J = 1.8 Hz, 1H, Hc), 6.91 (d, J = 8.8 Hz, 2H, He), 7.37 (d, J = 8.8 Hz, 2H, Hd), 7.44 (d, J = 1.8 Hz, 1H, Hb) | null | [('s', [], '3H', 2.08, 2.08), ('s', [], '3H', 3.83, 3.83), ('d', ['1.8Hz'], '1H', 6.5, 6.5), ('d', ['8.8Hz'], '2H', 6.91, 6.91), ('d', ['8.8Hz'], '2H', 7.37, 7.37), ('d', ['1.8Hz'], '1H', 7.44, 7.44)] | 13 | 7 | 12 |
10.1039_c1cc12720a | C/C(=N\O)c1c(-c2ccc(OC)cc2)cco1 | 17 | 17 | [0.41458774 0.7058594 0.58429232 0.79570315] | [0.12050684 0.84531256 0.87947875 0.89375004] | 13C NMR | 75 MHz | CDCl3 | 12.8, 55.7, 114.1, 114.5, 120.9, 126.0, 126.2, 129.8, 130.5, 142.7, 150.3 | null | [(12.8, None, None), (55.7, None, None), (114.1, None, None), (114.5, None, None), (120.9, None, None), (126.0, None, None), (126.2, None, None), (129.8, None, None), (130.5, None, None), (142.7, None, None), (150.3, None, None)] | 13 | 11 | 11 |
10.1039_c1cc12720a | CCOC(=O)O/N=C(\C)c1occc1-c1ccc(OC)cc1 | 18 | 18 | [0.39689864 0.2730469 0.60363975 0.36601565] | [0.11995405 0.41562502 0.88168986 0.66484378] | 13C NMR | 100 MHz | CDCl3 | 14.3, 14.3, 55.3, 64.8, 113.7, 114.5, 124.8, 129.1, 130.7, 142.3, 143.5, 153.6, 155.5, 159.5 | null | [(14.3, None, None), (14.3, None, None), (55.3, None, None), (64.8, None, None), (113.7, None, None), (114.5, None, None), (124.8, None, None), (129.1, None, None), (130.7, None, None), (142.3, None, None), (143.5, None, None), (153.6, None, None), (155.5, None, None), (159.5, None, None)] | 16 | 14 | 14 |
10.1039_c1cc12720a | COc1ccc(-c2ccsc2C(C)=O)cc1 | 19 | 19 | [0.41016546 0.26914065 0.59092571 0.36367189] | [0.11995405 0.41484378 0.88003155 0.66328129] | 1H NMR | 300 MHz | CDCl3 | 2.15 (s, 3H, Ha), 3.84 (s, 3H, Hf), 6.94 (d, J = 8.8 Hz, 2H, He), 7.02 (d, J = 5.0 Hz, 1H, Hc), 7.29 (d, J = 8.8 Hz, 2H, Hd), 7.52 (d, J = 5.0 Hz, 1H, Hb) | null | [('s', [], '3H', 2.15, 2.15), ('s', [], '3H', 3.84, 3.84), ('d', ['8.8Hz'], '2H', 6.94, 6.94), ('d', ['5.0Hz'], '1H', 7.02, 7.02), ('d', ['8.8Hz'], '2H', 7.29, 7.29), ('d', ['5.0Hz'], '1H', 7.52, 7.52)] | 12 | 6 | 12 |
10.1039_c1cc12720a | COc1ccc(-c2ccsc2C(C)=O)cc1 | 19 | 19 | [0.41016546 0.26914065 0.59092571 0.36367189] | [0.11995405 0.41484378 0.88003155 0.66328129] | 13C NMR | 75 MHz | CDCl3 | 29.3, 55.3, 113.8, 128.6, 130.4, 130.9, 132.1, 139.5, 146.7, 159.7, 192.3 | null | [(29.3, None, None), (55.3, None, None), (113.8, None, None), (128.6, None, None), (130.4, None, None), (130.9, None, None), (132.1, None, None), (139.5, None, None), (146.7, None, None), (159.7, None, None), (192.3, None, None)] | 13 | 11 | 11 |
10.1039_c1cc12720a | COc1ccc(-c2ccsc2/C(C)=N/O)cc1 | 19 | 19 | [0.41016546 0.69609378 0.58926735 0.79296882] | [0.12050684 0.84375007 0.87892595 0.89062507] | 1H NMR | 400 MHz | CDCl3 | 1.83 (s, 3H, Ha), 3.76 (s, 3H, Hg), 6.85 (d, J = 8.2 Hz, 2H, Hf), 6.98 (d, J = 5.1 Hz, 1H, Hd), 7.17 (d, J = 5.1 Hz, 1H, Hc), 7.23 (d, J = 8.2 Hz, 2H, He), 8.70-9.70 (br, 1H, Ha) | null | [('s', [], '3H', 1.83, 1.83), ('s', [], '3H', 3.76, 3.76), ('d', ['8.2Hz'], '2H', 6.85, 6.85), ('d', ['5.1Hz'], '1H', 6.98, 6.98), ('d', ['5.1Hz'], '1H', 7.17, 7.17), ('d', ['8.2Hz'], '2H', 7.23, 7.23), ('br', [], '1H', 9.7, 8.7)] | 13 | 7 | 13 |
10.1039_c1cc12720a | COc1ccc(-c2ccsc2/C(C)=N/O)cc1 | 19 | 19 | [0.41016546 0.69609378 0.58926735 0.79296882] | [0.12050684 0.84375007 0.87892595 0.89062507] | 13C NMR | 100 MHz | CDCl3 | 15.1, 55.3, 113.9, 114.0, 125.1, 128.8, 130.0, 130.5, 133.0, 153.4, 159.2 | null | [(15.1, None, None), (55.3, None, None), (113.9, None, None), (114.0, None, None), (125.1, None, None), (128.8, None, None), (130.0, None, None), (130.5, None, None), (133.0, None, None), (153.4, None, None), (159.2, None, None)] | 13 | 11 | 11 |
10.1039_c1cc12720a | CCOC(=O)O/N=C(\C)c1sccc1-c1ccc(OC)cc1 | 20 | 20 | [0.39634587 0.27265626 0.60308694 0.36562501] | [0.12050684 0.41562502 0.88003155 0.6640625 ] | 1H NMR | 400 MHz | CDCl3 | 1.36 (t, J = 7.1 Hz, 3H, Ha), 1.97 (s, 3H, Hc), 3.83 (s, 3H, Hh), 4.34 (q, J = 7.1 Hz, 2H, Hb), 6.91 (d, J = 8.7 Hz, 2H, Hg), 7.07 (d, J = 5.1 Hz, 1H, He), 7.28 (d, J = 8.7 Hz, 2H, Hf), 7.34 (d, J = 5.1 Hz, 1H, Hd) | null | [('t', ['7.1Hz'], '3H', 1.36, 1.36), ('s', [], '3H', 1.97, 1.97), ('s', [], '3H', 3.83, 3.83), ('q', ['7.1Hz'], '2H', 4.34, 4.34), ('d', ['8.7Hz'], '2H', 6.91, 6.91), ('d', ['5.1Hz'], '1H', 7.07, 7.07), ('d', ['8.7Hz'], '2H', 7.28, 7.28), ('d', ['5.1Hz'], '1H', 7.34, 7.34)] | 17 | 8 | 17 |
10.1039_c1cc12720a | CCOC(=O)O/N=C(\C)c1sccc1-c1ccc(OC)cc1 | 20 | 20 | [0.39634587 0.27265626 0.60308694 0.36562501] | [0.12050684 0.41562502 0.88003155 0.6640625 ] | 13C NMR | 100 MHz | CDCl3 | 14.3, 17.0, 55.3, 64.8, 114.0, 126.8, 128.4, 130.0, 130.4, 130.5, 143.2, 153.6, 159.5, 160.4 | null | [(14.3, None, None), (17.0, None, None), (55.3, None, None), (64.8, None, None), (114.0, None, None), (126.8, None, None), (128.4, None, None), (130.0, None, None), (130.4, None, None), (130.5, None, None), (143.2, None, None), (153.6, None, None), (159.5, None, None), (160.4, None, None)] | 16 | 14 | 14 |
10.1039_c1cc12720a | CC(=O)c1ccccc1-c1cc2ccccc2o1 | 21 | 21 | [0.41292937 0.50898442 0.58705624 0.60273442] | [0.11995405 0.65234375 0.88058436 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 30.1, 105.0, 111.4, 121.3, 123.3, 124.8, 127.3, 128.0, 128.5, 128.9, 129.0, 130.4, 140.4, 154.3, 155.2, 204.4 | null | [(30.1, None, None), (105.0, None, None), (111.4, None, None), (121.3, None, None), (123.3, None, None), (124.8, None, None), (127.3, None, None), (128.0, None, None), (128.5, None, None), (128.9, None, None), (129.0, None, None), (130.4, None, None), (140.4, None, None), (154.3, None, None), (155.2, None, None), (204.... | 16 | 16 | 16 |
10.1039_c1cc12720a | C/C(=N\O)c1ccccc1-c1cc2ccccc2o1 | 22 | 22 | [0.41292937 0.08686524 0.58650343 0.17988282] | [0.11940127 0.23125001 0.88003155 0.4792969 ] | 13C NMR | 100 MHz | CDCl3 | 15.8, 105.4, 111.3, 121.2, 123.0, 124.6, 126.1, 128.3, 128.5, 128.7, 129.0, 129.0, 129.5, 136.0, 154.3, 154.8 | null | [(15.8, None, None), (105.4, None, None), (111.3, None, None), (121.2, None, None), (123.0, None, None), (124.6, None, None), (126.1, None, None), (128.3, None, None), (128.5, None, None), (128.7, None, None), (129.0, None, None), (129.0, None, None), (129.5, None, None), (136.0, None, None), (154.3, None, None), (154.... | 16 | 16 | 16 |
10.1039_c1cc12720a | CCOC(=O)O/N=C(\C)c1ccccc1-c1cc2ccccc2o1 | 22 | 22 | [0.39302917 0.51093754 0.60640366 0.60156254] | [0.11940127 0.65234375 0.88003155 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 14.8, 18.4, 65.2, 106.1, 111.7, 121.7, 123.5, 125.2, 127.4, 128.7, 129.0, 129.2, 129.3, 130.2, 130.3, 134.4, 154.2, 155.3, 166.6 | null | [(14.8, None, None), (18.4, None, None), (65.2, None, None), (106.1, None, None), (111.7, None, None), (121.7, None, None), (123.5, None, None), (125.2, None, None), (127.4, None, None), (128.7, None, None), (129.0, None, None), (129.2, None, None), (129.3, None, None), (130.2, None, None), (130.3, None, None), (134.4,... | 19 | 19 | 19 |
10.1039_c1cc12720a | Cc1nc2c3ccccc3oc2c2ccccc12 | 23 | 23 | [0.41071824 0.08803711 0.58982016 0.19433596] | [0.12050684 0.24492189 0.88113716 0.45976565] | 13C NMR | 100 MHz | CDCl3 | 22.8, 112.0, 120.3, 120.6, 123.4, 123.5, 124.2, 126.7, 126.9, 127.1, 129.8, 130.5, 155.1, 156.2, 169.6, 190.3 | null | [(22.8, None, None), (112.0, None, None), (120.3, None, None), (120.6, None, None), (123.4, None, None), (123.5, None, None), (124.2, None, None), (126.7, None, None), (126.9, None, None), (127.1, None, None), (129.8, None, None), (130.5, None, None), (155.1, None, None), (156.2, None, None), (169.6, None, None), (190.... | 16 | 16 | 16 |
10.1039_c1cc12720a | CC(=O)c1ccccc1-c1cc2ccccc2s1 | 23 | 23 | [0.4123766 0.49140629 0.58760899 0.58515629] | [0.11995405 0.63593754 0.88058436 0.88359378] | 13C NMR | 100 MHz | CDCl3 | 30.4, 122.2, 123.9, 124.4, 124.8, 127.6, 128.3, 128.6, 130.6, 130.8, 132.3, 133.1, 140.2, 140.5, 141.7, 204.8 | null | [(30.4, None, None), (122.2, None, None), (123.9, None, None), (124.4, None, None), (124.8, None, None), (127.6, None, None), (128.3, None, None), (128.6, None, None), (130.6, None, None), (130.8, None, None), (132.3, None, None), (133.1, None, None), (140.2, None, None), (140.5, None, None), (141.7, None, None), (204.... | 16 | 16 | 16 |
10.1039_c1cc12720a | O=C(O/N=C/c1cc2c(cc1-c1ccccc1)OCO2)Oc1ccccc1 | 25 | 25 | [0.36538999 0.77656254 0.63293729 0.85312506] | [0.12050684 0.85937507 0.78329442 0.87500007] | 1H NMR | 400 MHz | CDCl3 | 6.07 (s, 2H, Hc), 6.83 (s, 1H, Hd), 7.22-7.29 (m, 5H, HArH), 7.37-7.47 (m, 5H, HArH), 7.62 (s, 1H, Hb), 8.29 (s, 1H, Ha) | null | [('s', [], '2H', 6.07, 6.07), ('s', [], '1H', 6.83, 6.83), ('m', [], '5H', 7.29, 7.22), ('m', [], '5H', 7.47, 7.37), ('s', [], '1H', 7.62, 7.62), ('s', [], '1H', 8.29, 8.29)] | 15 | 10 | 15 |
10.1039_c1cc12720a | O=C(O/N=C/c1cc2c(cc1-c1ccccc1)OCO2)Oc1ccccc1 | 25 | 25 | [0.36538999 0.77656254 0.63293729 0.85312506] | [0.12050684 0.85937507 0.78329442 0.87500007] | 13C NMR | 100 MHz | CDCl3 | 53.9, 102.4, 106.5, 110.5, 121.4, 126.7, 128.4, 129.0, 130.0, 130.2, 139.0, 140.4, 148.0, 151.0, 151.3, 152.6, 155.9 | null | [(53.9, None, None), (102.4, None, None), (106.5, None, None), (110.5, None, None), (121.4, None, None), (126.7, None, None), (128.4, None, None), (129.0, None, None), (130.0, None, None), (130.2, None, None), (139.0, None, None), (140.4, None, None), (148.0, None, None), (151.0, None, None), (151.3, None, None), (152.... | 21 | 17 | 17 |
10.1039_c1cc12720a | c1ccc2c(c1)ncc1cc3c(cc12)OCO3 | 26 | 26 | [0.41071824 0.36875002 0.5887146 0.46015626] | [0.12050684 0.50976566 0.88003155 0.72539065] | 13C NMR | 100 MHz | CDCl3 | 100.0, 101.9, 105.5, 122.0, 123.1, 124.3, 126.7, 128.0, 130.1, 130.3, 144.1, 148.2, 151.5, 151.8 | null | [(100.0, None, None), (101.9, None, None), (105.5, None, None), (122.0, None, None), (123.1, None, None), (124.3, None, None), (126.7, None, None), (128.0, None, None), (130.1, None, None), (130.3, None, None), (144.1, None, None), (148.2, None, None), (151.5, None, None), (151.8, None, None)] | 14 | 14 | 14 |
10.1002_anie.202411659 | N(CCCCCCOC(=O)CC(=O)OCCCCCCN=[N+]=[N-])=[N+]=[N-] | 1 | 1 | [0.15147363 0.13945314 0.36011232 0.1640625 ] | [0.1474693 0.13964845 0.84836274 0.45781253] | 1H NMR | 500 MHz | CDCl3 | 4.14 (t, J = 6.65 Hz, 4 H), 3.37 (s, 2 H), 3.27 (t, J = 6.85 Hz, 4 H), 1.67-1.59 (m, 8 H), 1.40-1.38 (m, 8 H) | null | [('t', ['6.65Hz'], '4H', 4.14, 4.14), ('s', [], '2H', 3.37, 3.37), ('t', ['6.85Hz'], '4H', 3.27, 3.27), ('m', [], '8H', 1.67, 1.59), ('m', [], '8H', 1.4, 1.38)] | 26 | 7 | 26 |
10.1002_anie.202411659 | CC(C)(C)OC(=O)n1c2ccc(Br)cc2c2cc(Br)ccc21 | 2 | 2 | [0.1516117 0.22324219 0.25848553 0.29277345] | [0.1474693 0.22304689 0.85001971 0.46015626] | 1H NMR | 500 MHz | CDCl3 | 8.16 (d, J = 8.85 Hz, 2 H), 8.04 (d, J = 1.95 Hz, 2 H), 7.59-7.26 (dd, J1 = 8.9 Hz, J2 = 2.0 Hz, 2 H), 1.75 (s, 9 H) | null | [('d', ['8.85Hz'], '2H', 8.16, 8.16), ('d', ['1.95Hz'], '2H', 8.04, 8.04), ('dd', "['8.9Hz', '2.0Hz']", '2H', 7.59, 7.26), ('s', [], '9H', 1.75, 1.75)] | 15 | 4 | 15 |
10.1002_anie.202411659 | CC(C)(C)OC(=O)n1c2ccc(Br)cc2c2cc(Br)ccc21 | 2 | 2 | [0.1516117 0.22324219 0.25848553 0.29277345] | [0.1474693 0.22304689 0.85001971 0.46015626] | 13C NMR | 125 MHz | CDCl3 | 150.50, 137.51, 130.54, 126.32, 122.63, 117.89, 116.42, 84.88, 28.37 | null | [(150.5, None, None), (137.51, None, None), (130.54, None, None), (126.32, None, None), (122.63, None, None), (117.89, None, None), (116.42, None, None), (84.88, None, None), (28.37, None, None)] | 17 | 9 | 9 |
10.1002_anie.202411659 | COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3C(=O)OC(C)(C)C)cc1 | 2 | 2 | [0.14967859 0.56093751 0.36287391 0.66875003] | [0.37751038 0.56250004 0.84836274 0.68750007] | 1H NMR | 500 MHz | CDCl3 | 8.10 (d, J = 8.3 Hz, 2 H), 7.45 (s, 2 H), 7.11 (d, J = 8.35 Hz, 2 H), 6.99 (d, J = 8.4 Hz, 8 H), 6.79 (d, J = 8.85 Hz, 8 H), 3.78 (s, 12 H), 1.71 (s, 9 H) | null | [('d', ['8.3Hz'], '2H', 8.1, 8.1), ('s', [], '2H', 7.45, 7.45), ('d', ['8.35Hz'], '2H', 7.11, 7.11), ('d', ['8.4Hz'], '8H', 6.99, 6.99), ('d', ['8.85Hz'], '8H', 6.79, 6.79), ('s', [], '12H', 3.78, 3.78), ('s', [], '9H', 1.71, 1.71)] | 43 | 7 | 43 |
10.1002_anie.202411659 | COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3C(=O)OC(C)(C)C)cc1 | 2 | 2 | [0.14967859 0.56093751 0.36287391 0.66875003] | [0.37751038 0.56250004 0.84836274 0.68750007] | 13C NMR | 125 MHz | CDCl3 | 155.09, 150.99, 144.33, 141.99, 134.38, 126.59, 125.10, 123.68, 116.95, 114.63, 114.28, 83.61, 55.52, 28.40 | null | [(155.09, None, None), (150.99, None, None), (144.33, None, None), (141.99, None, None), (134.38, None, None), (126.59, None, None), (125.1, None, None), (123.68, None, None), (116.95, None, None), (114.63, None, None), (114.28, None, None), (83.61, None, None), (55.52, None, None), (28.4, None, None)] | 45 | 14 | 14 |
10.1002_anie.202411659 | COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3[H])cc1 | 3 | 3 | [0.15423522 0.27851563 0.36397857 0.3699219 ] | [0.37723421 0.27851563 0.84781045 0.37695316] | 1H NMR | 500 MHz | DMSO-d6 | 11.18 (s, 1 H), 7.64 (d, J = 1.65 Hz, 2 H), 7.39 (d, J = 8.6 Hz, 2 H), 7.07-7.04 (dd, J1 = 8.6 Hz, J2 = 2.05 Hz, 2 H), 6.86-6.79 (dd, J1 = 25.1 Hz, J2 = 9.05 Hz, 16 H), 3.68 (s, 12 H) | null | [('s', [], '1H', 11.18, 11.18), ('d', ['1.65Hz'], '2H', 7.64, 7.64), ('d', ['8.6Hz'], '2H', 7.39, 7.39), ('dd', "['8.6Hz', '2.05Hz']", '2H', 7.07, 7.04), ('dd', "['25.1Hz', '9.05Hz']", '16H', 6.86, 6.79), ('s', [], '12H', 3.68, 3.68)] | 35 | 7 | 35 |
10.1002_anie.202411659 | COc1ccc(N(c2ccc(OC)cc2)c2ccc3c(c2)c2cc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)ccc2n3-c2ccc(I)cc2)cc1 | 3 | 3 | [0.1557541 0.67695317 0.3567984 0.7917969 ] | [0.37751038 0.67343756 0.84836274 0.79921876] | 1H NMR | 500 MHz | DMSO-d6 | 7.96 (d, J = 8.0 Hz, 2 H), 7.66 (s, 2 H), 7.38 (d, J = 7.25 Hz, 2 H), 7.29 (d, J = 8.7 Hz, 2 H), 7.05 (d, J = 4.9 Hz, 2 H), 6.80 (s, 16 H), 3.68 (s, 12 H) | null | [('d', ['8.0Hz'], '2H', 7.96, 7.96), ('s', [], '2H', 7.66, 7.66), ('d', ['7.25Hz'], '2H', 7.38, 7.38), ('d', ['8.7Hz'], '2H', 7.29, 7.29), ('d', ['4.9Hz'], '2H', 7.05, 7.05), ('s', [], '16H', 6.8, 6.8), ('s', [], '12H', 3.68, 3.68)] | 38 | 8 | 38 |
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