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_acscatal.8b04073 | C(Cl)(Cl)(Cl)COC(CNC(OC(C)(C)C)=O)=O | 2 | 2 | [0.56769302 0.54687504 0.76383274 0.63125005] | [0.11475184 0.66171881 0.88313423 0.88671883] | 13C NMR | 125 MHz | CDCl3 | 169.1, 155.7, 94.5, 80.3, 74.3, 42.2, 28.3 | none | [(169.1, None, None), (155.7, None, None), (94.5, None, None), (80.3, None, None), (74.3, None, None), (42.2, None, None), (28.3, None, None)] | 9 | 7 | 7 |
10.1021_acscatal.8b04073 | C(Cl)(Cl)(Cl)COC(CNC(OC(C)(C)C)=O)=O | 2 | 2 | [0.56769302 0.54687504 0.76383274 0.63125005] | [0.11475184 0.66171881 0.88313423 0.88671883] | 13C NMR | 125 MHz | CDCl3 | 169.1, 155.7, 94.5, 74.3, 42.2, 28.3 | none | [(169.1, None, None), (155.7, None, None), (94.5, None, None), (74.3, None, None), (42.2, None, None), (28.3, None, None)] | 9 | 7 | 6 |
10.1039_d4qo01980f | C(C(=O)OCC)(C(=O)OCC)(c1ncccn1)c1cc2ccccc2c(=O)[nH]1 | 33 | 33 | [0.1405331 0.23085939 0.29092372 0.35039066] | [0.30760572 0.23164063 0.859375 0.35078126] | 13C NMR | 75 MHz | CDCl3 | 166.9, 165.2, 162.7, 157.3, 137.4, 134.8, 132.6, 127.4, 127.3, 127.0, 125.6, 120.5, 108.3, 70.0, 63.3, 13.9 | null | [(166.9, None, None), (165.2, None, None), (162.7, None, None), (157.3, None, None), (137.4, None, None), (134.8, None, None), (132.6, None, None), (127.4, None, None), (127.3, None, None), (127.0, None, None), (125.6, None, None), (120.5, None, None), (108.3, None, None), (70.0, None, None), (63.3, None, None), (13.9,... | 20 | 16 | 16 |
10.1039_d4qo01980f | C(C(=O)OC)(c1ncccn1)(c1cc(=O)c2ccccc2[nH]1)S(=O)(=O)c1ccc(C)cc1 | 34 | 34 | [0.13901656 0.84843753 0.3124081 0.96093758] | [0.32883733 0.82343755 0.86038607 0.92656253] | 1H NMR | 300 MHz | CDCl3 | 12.38 (s, 1H), 8.93 (d, J = 5.0 Hz, 2H), 8.32 (dd, J = 8.1, 1.5 Hz, 1H), 7.71-7.60 (m, 3H), 7.58-7.47 (m, 2H), 7.38 (ddd, J = 8.1, 6.9, 1.1 Hz, 1H), 7.17 (d, J = 8.2 Hz, 2H), 5.68 (d, J = 1.8 Hz, 1H), 3.81 (s, 3H), 2.38 (s, 3H) | null | [('s', [], '1H', 12.38, 12.38), ('d', ['5.0Hz'], '2H', 8.93, 8.93), ('dd', ['8.1Hz', '1.5Hz'], '1H', 8.32, 8.32), ('m', [], '3H', 7.71, 7.6), ('m', [], '2H', 7.58, 7.47), ('ddd', ['8.1Hz', '6.9Hz', '1.1Hz'], '1H', 7.38, 7.38), ('d', ['8.2Hz'], '2H', 7.17, 7.17), ('d', ['1.8Hz'], '1H', 5.68, 5.68), ('s', [], '3H', 3.81,... | 19 | 12 | 19 |
10.1039_d4qo01980f | C(C(=O)OC)(c1ncccn1)(c1cc(=O)c2ccccc2[nH]1)S(=O)(=O)c1ccc(C)cc1 | 34 | 34 | [0.13901656 0.84843753 0.3124081 0.96093758] | [0.32883733 0.82343755 0.86038607 0.92656253] | 13C NMR | 75 MHz | CDCl3 | 177.7, 165.4, 161.2, 157.1, 146.6, 141.8, 139.4, 132.5, 132.0, 131.5, 129.0, 125.9, 125.4, 124.3, 121.5, 118.6, 114.1, 84.0, 53.9, 21.8 | null | [(177.7, None, None), (165.4, None, None), (161.2, None, None), (157.1, None, None), (146.6, None, None), (141.8, None, None), (139.4, None, None), (132.5, None, None), (132.0, None, None), (131.5, None, None), (129.0, None, None), (125.9, None, None), (125.4, None, None), (124.3, None, None), (121.5, None, None), (118... | 23 | 20 | 20 |
10.1039_d4qo01980f | CCOC(=O)C(C(=O)OCC)(c1nccc(C)n1)c1cc(=O)c2ccccc2[nH]1 | 35 | 35 | [0.12941177 0.36367189 0.29547336 0.4839844 ] | [0.31215536 0.36972659 0.86038607 0.4914063 ] | 1H NMR | 300 MHz | CDCl3 | 11.79 (s, 1H), 8.59 (d, J = 5.1 Hz, 1H), 8.29 (dd, J = 8.2, 1.5 Hz, 1H), 7.55 (s, 1H), 7.38-7.24 (m, 2H), 7.16 (d, J = 5.2 Hz, 1H), 6.18 (d, J = 1.8 Hz, 1H), 4.31 (q, J = 7.1 Hz, 4H), 2.53 (s, 3H), 1.23 (t, J = 7.1 Hz, 6H) | null | [('s', [], '1H', 11.79, 11.79), ('d', ['5.1Hz'], '1H', 8.59, 8.59), ('dd', ['8.2Hz', '1.5Hz'], '1H', 8.29, 8.29), ('s', [], '1H', 7.55, 7.55), ('m', [], '2H', 7.38, 7.24), ('d', ['5.2Hz'], '1H', 7.16, 7.16), ('d', ['1.8Hz'], '1H', 6.18, 6.18), ('q', ['7.1Hz'], '4H', 4.31, 4.31), ('s', [], '3H', 2.53, 2.53), ('t', ['7.1... | 21 | 11 | 21 |
10.1039_d4qo01980f | CCOC(=O)C(C(=O)OCC)(c1nccc(C)n1)c1cc(=O)c2ccccc2[nH]1 | 35 | 35 | [0.12941177 0.36367189 0.29547336 0.4839844 ] | [0.31215536 0.36972659 0.86038607 0.4914063 ] | 13C NMR | 75 MHz | CDCl3 | 178.6, 167.8, 167.1, 164.5, 156.6, 146.3, 139.3, 132.1, 125.9, 125.3, 123.8, 120.1, 118.1, 113.0, 69.5, 63.4, 24.2, 13.8 | null | [(178.6, None, None), (167.8, None, None), (167.1, None, None), (164.5, None, None), (156.6, None, None), (146.3, None, None), (139.3, None, None), (132.1, None, None), (125.9, None, None), (125.3, None, None), (123.8, None, None), (120.1, None, None), (118.1, None, None), (113.0, None, None), (69.5, None, None), (63.4... | 21 | 18 | 18 |
10.1039_d4qo01980f | Cc1cnc(C(C(=O)OCC)(C(=O)OCC)c2cc(=O)c3ccccc3[nH]2)nc1 | 36 | 36 | [0.13901656 0.27265626 0.30583642 0.40976565] | [0.32201288 0.26562502 0.8608916 0.4214844 ] | 1H NMR | 300 MHz | CDCl3 | 11.62 (s, 1H), 8.59 (d, J = 0.8 Hz, 2H), 8.30 (dd, J = 8.2, 1.5 Hz, 1H), 7.57 (ddd, J = 8.4, 7.0, 1.5 Hz, 1H), 7.37 (d, J = 8.2 Hz, 1H), 7.30 (ddd, J = 8.1, 7.0, 1.1 Hz, 1H), 6.17 (s, 1H), 4.39-4.27 (m, 4H), 2.39-2.29 (m, 3H), 1.24 (t, J = 7.1 Hz, 6H) | null | [('s', [], '1H', 11.62, 11.62), ('d', ['0.8Hz'], '2H', 8.59, 8.59), ('dd', ['8.2Hz', '1.5Hz'], '1H', 8.3, 8.3), ('ddd', ['8.4Hz', '7.0Hz', '1.5Hz'], '1H', 7.57, 7.57), ('d', ['8.2Hz'], '1H', 7.37, 7.37), ('ddd', ['8.1Hz', '7.0Hz', '1.1Hz'], '1H', 7.3, 7.3), ('s', [], '1H', 6.17, 6.17), ('m', [], '4H', 4.39, 4.27), ('m'... | 21 | 10 | 21 |
10.1039_d4qo01980f | Cc1cnc(C(C(=O)OCC)(C(=O)OCC)c2cc(=O)c3ccccc3[nH]2)nc1 | 36 | 36 | [0.13901656 0.27265626 0.30583642 0.40976565] | [0.32201288 0.26562502 0.8608916 0.4214844 ] | 13C NMR | 75 MHz | CDCl3 | 178.5, 167.3, 162.4, 157.3, 146.5, 139.3, 132.1, 130.3, 125.9, 125.3, 124.0, 118.2, 112.9, 69.3, 63.5, 15.6, 13.8 | null | [(178.5, None, None), (167.3, None, None), (162.4, None, None), (157.3, None, None), (146.5, None, None), (139.3, None, None), (132.1, None, None), (130.3, None, None), (125.9, None, None), (125.3, None, None), (124.0, None, None), (118.2, None, None), (112.9, None, None), (69.3, None, None), (63.5, None, None), (15.6,... | 21 | 17 | 17 |
10.1039_d4qo01980f | CCOC(=O)C(C(=O)OCC)(c1ncc(C)cn1)c1cc(=O)c2ccc(OC)cc2[nH]1 | 36 | 36 | [0.12460938 0.64218752 0.33920039 0.77968752] | [0.35562962 0.61445317 0.86139714 0.76992189] | 1H NMR | 300 MHz | CDCl3 | 11.37 (s, 1H), 8.58 (d, J = 0.8 Hz, 2H), 8.20 (d, J = 9.0 Hz, 1H), 6.89 (dd, J = 9.0, 2.3 Hz, 1H), 6.70 (d, J = 2.3 Hz, 1H), 6.06 (d, J = 1.9 Hz, 1H), 4.32 (qd, J = 7.1, 0.8 Hz, 4H), 3.85 (s, 3H), 2.33 (t, J = 0.7 Hz, 3H), 1.24 (t, J = 7.1 Hz, 6H) | null | [('s', [], '1H', 11.37, 11.37), ('d', ['0.8Hz'], '2H', 8.58, 8.58), ('d', ['9.0Hz'], '1H', 8.2, 8.2), ('dd', ['9.0Hz', '2.3Hz'], '1H', 6.89, 6.89), ('d', ['2.3Hz'], '1H', 6.7, 6.7), ('d', ['1.9Hz'], '1H', 6.06, 6.06), ('qd', ['7.1Hz', '0.8Hz'], '4H', 4.32, 4.32), ('s', [], '3H', 3.85, 3.85), ('t', ['0.7Hz'], '3H', 2.33... | 23 | 10 | 23 |
10.1039_d4qo01980f | CCOC(=O)C(C(=O)OCC)(c1ncc(C)cn1)c1cc(=O)c2ccc(OC)cc2[nH]1 | 36 | 36 | [0.12460938 0.64218752 0.33920039 0.77968752] | [0.35562962 0.61445317 0.86139714 0.76992189] | 13C NMR | 75 MHz | CDCl3 | 178.1, 167.4, 162.9, 162.5, 157.3, 146.0, 141.1, 130.2, 127.7, 119.8, 114.1, 113.0, 99.1, 69.3, 63.5, 55.7, 15.6, 13.8 | null | [(178.1, None, None), (167.4, None, None), (162.9, None, None), (162.5, None, None), (157.3, None, None), (146.0, None, None), (141.1, None, None), (130.2, None, None), (127.7, None, None), (119.8, None, None), (114.1, None, None), (113.0, None, None), (99.1, None, None), (69.3, None, None), (63.5, None, None), (55.7, ... | 22 | 18 | 18 |
10.1021_acscatal.9b00405 | Cc1cc(C2Cc3ccccc3C2)nc2ccccc12 | 3 | 3 | [0.11829045 0.24414064 0.34678311 0.36640626] | [0.11475184 0.39765626 0.88313423 0.58984379] | 1H NMR | 600 MHz | CDCl3 | 8.06 (d, J=7.9 Hz, 1H), 7.96, dd, J=8.3, 0.9 Hz, 1H), 7.70-7.67 (m, 1H), 7.53-7.51 (m, 1H), 7.29-7.27 (m, 2H), 7.21-7.19 (m, 3H), 4.03 (p, J=8.7, 1H), 3.48 (dd, J=15.6, 8.7 Hz, 2H), 3.40 (dd, J=15.8, 8.7 Hz, 2H), 2.67 (s, 3H) | null | [('d', ['7.9Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 7.7, 7.67), ('m', [], '1H', 7.53, 7.51), ('m', [], '2H', 7.29, 7.27), ('m', [], '3H', 7.21, 7.19), ('p', "['8.7Hz']", '1H', 4.03, 4.03), ('dd', ['15.6Hz', '8.7Hz'], '2H', 3.48, 3.48), ('dd', ['15.8Hz', '8.7Hz'], '2H', 3.4, 3.4), ('s', [], '3H', 2.67, 2.67)] | 17 | 10 | 17 |
10.1021_acscatal.9b00405 | Cc1cc(C2Cc3ccccc3C2)nc2ccccc12 | 3 | 3 | [0.11829045 0.24414064 0.34678311 0.36640626] | [0.11475184 0.39765626 0.88313423 0.58984379] | 13C NMR | 151 MHz | CDCl3 | 164.8, 147.7, 144.7, 143.0, 129.7, 129.2, 127.2, 126.6, 125.8, 124.6, 123.7, 120.7, 48.1, 39.9, 19.0 | null | [(164.8, None, None), (147.7, None, None), (144.7, None, None), (143.0, None, None), (129.7, None, None), (129.2, None, None), (127.2, None, None), (126.6, None, None), (125.8, None, None), (124.6, None, None), (123.7, None, None), (120.7, None, None), (48.1, None, None), (39.9, None, None), (19.0, None, None)] | 19 | 15 | 15 |
10.1021_acscatal.9b00405 | OC12CC3CC(CC(C3)C1)C2 | 7 | 7 | [0.14179688 0.70546877 0.20650276 0.7726563 ] | [0.11449909 0.32089846 0.88465084 0.66484378] | 1H NMR | 600 MHz | DMSO-d6 | 2.55-2.50 (m, 1H), 1.62-1.52 (m, 1H), 1.40 (s, 3H), 1.40-1.32 (m, 5H), 1.28-1.11 (m, 3H), 0.87 (d, J=6.08 Hz, 3H) | null | [('m', [], '1H', 2.55, 2.5), ('m', [], '1H', 1.62, 1.52), ('s', [], '3H', 1.4, 1.4), ('m', [], '5H', 1.4, 1.32), ('m', [], '3H', 1.28, 1.11), ('d', ['6.08Hz'], '3H', 0.87, 0.87)] | 16 | 4 | 16 |
10.1021_acscatal.9b00405 | COC(=O)C(=O)OC12CC3CC(CC(C3)C1)C2 | 7 | 7 | [0.72288608 0.6945313 0.85431985 0.79140627] | [0.11424633 0.83125005 0.88060666 0.88125002] | 1H NMR | 600 MHz | CDCl3 | 3.86 (s, 3H), 2.23-2.20 (m, 3H), 2.20-2.18 (m, 6H), 1.72-1.65 (m, 6H) | null | [('s', [], '3H', 3.86, 3.86), ('m', [], '3H', 2.23, 2.2), ('m', [], '6H', 2.2, 2.18), ('m', [], '6H', 1.72, 1.65)] | 18 | 4 | 18 |
10.1021_acscatal.9b00405 | COC(=O)C(=O)OC12CC3CC(CC(C3)C1)C2 | 7 | 7 | [0.72288608 0.6945313 0.85431985 0.79140627] | [0.11424633 0.83125005 0.88060666 0.88125002] | 13C NMR | 151 MHz | CDCl3 | 159.2, 156.5, 85.3, 53.4, 41.1, 36.1, 31.1 | null | [(159.2, None, None), (156.5, None, None), (85.3, None, None), (53.4, None, None), (41.1, None, None), (36.1, None, None), (31.1, None, None)] | 13 | 7 | 7 |
10.1021_acscatal.9b00405 | [Li][O]C(C(OC1(C)CCOCC1)=O)=O | 11 | 11 | [0.65514708 0.09501953 0.79365814 0.17626955] | [0.11475184 0.20859375 0.8826287 0.39882814] | 1H NMR | 600 MHz | DMSO-d6 | 3.61-3.54 (m, 4H), 2.02-1.96 (m, 2H), 1.65-1.58 (m, 2H), 1.46 (s, 3H) | null | [('m', [], '4H', 3.61, 3.54), ('m', [], '2H', 2.02, 1.96), ('m', [], '2H', 1.65, 1.58), ('s', [], '3H', 1.46, 1.46)] | 11 | 3 | 11 |
10.1021_acscatal.9b00405 | [Li][O]C(C(OC1(C)CCOCC1)=O)=O | 11 | 11 | [0.65514708 0.09501953 0.79365814 0.17626955] | [0.11475184 0.20859375 0.8826287 0.39882814] | 13C NMR | 151 MHz | DMSO-d6 | 167.1, 163.1, 76.9, 62.3, 36.5, 24.8 | null | [(167.1, None, None), (163.1, None, None), (76.9, None, None), (62.3, None, None), (36.5, None, None), (24.8, None, None)] | 8 | 6 | 6 |
10.1021_acscatal.9b00405 | CC1(OC(=O)C(=O)O[Li])CCC2(CC1)OCCO2 | 14 | 14 | [0.63391547 0.50234377 0.82601106 0.5617188 ] | [0.11525736 0.59726565 0.88363977 0.78789066] | 1H NMR | 600 MHz | DMSO-d6 | 3.86-3.81 (m, 4H), 2.16-2.11 (m, 2H), 1.66 (td, J=12.6, 3.7 Hz, 2H), 1.55 (td, J=13.2, 3.6 Hz, 2H), 1.50-1.45 (m, 2H), 1.42 (s, 3H) | null | [('m', [], '4H', 3.86, 3.81), ('m', [], '2H', 2.16, 2.11), ('td', ['12.6Hz', '3.7Hz'], '2H', 1.66, 1.66), ('td', ['13.2Hz', '3.6Hz'], '2H', 1.55, 1.55), ('m', [], '2H', 1.5, 1.45), ('s', [], '3H', 1.42, 1.42)] | 15 | 4 | 15 |
10.1021_acscatal.9b00405 | Cc1cc(C(C)(C)C)nc2ccccc12 | 15 | 15 | [0.73400739 0.13691407 0.88161773 0.2248047 ] | [0.11475184 0.26914065 0.88313423 0.46210938] | 1H NMR | 600 MHz | CDCl3 | 8.06 (d, J=8.4 Hz, 1 H), 7.95-7.93 (m, 1H), 7.67-7.64 (m, 1H), 7.50-7.48 (m, 1H), 7.35 (s, 1H), 2.69 (s, 3 H), 1.46 (s, 9H) | null | [('d', ['8.4Hz'], '1H', 8.06, 8.06), ('m', [], '1H', 7.95, 7.93), ('m', [], '1H', 7.67, 7.64), ('m', [], '1H', 7.5, 7.48), ('s', [], '1H', 7.35, 7.35), ('s', [], '3H', 2.69, 2.69), ('s', [], '9H', 1.46, 1.46)] | 17 | 7 | 17 |
10.1021_acscatal.9b00405 | Cc1cc(C(C)(C)C)nc2ccccc12 | 15 | 15 | [0.73400739 0.13691407 0.88161773 0.2248047 ] | [0.11475184 0.26914065 0.88313423 0.46210938] | 13C NMR | 151 MHz | CDCl3 | 169.1, 147.4, 143.7, 130.1, 128.9, 126.7, 125.5, 123.5, 119.0, 38.1, 30.3, 19.1 | null | [(169.1, None, None), (147.4, None, None), (143.7, None, None), (130.1, None, None), (128.9, None, None), (126.7, None, None), (125.5, None, None), (123.5, None, None), (119.0, None, None), (38.1, None, None), (30.3, None, None), (19.1, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCCCC2)nc2ccccc12 | 15 | 15 | [0.73350186 0.64335941 0.88010112 0.74804695] | [0.11424633 0.7804688 0.8826287 0.90234383] | 1H NMR | 600 MHz | CDCl3 | 8.05 (d, J=8.4 Hz, 1H), 7.94 (dd, J=8.3, 1.0 Hz, 1H), 7.66-7.64 (m, 1H), 7.50-7.47 (m, 1H), 7.32 (s, 1H), 2.69 (s, 3H), 2.36-2.34 (m, 2H), 1.65-1.58 (m, 4H), 1.50-1.44 (m, 4H), 1.29 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.05, 8.05), ('dd', ['8.3Hz', '1.0Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.66, 7.64), ('m', [], '1H', 7.5, 7.47), ('s', [], '1H', 7.32, 7.32), ('s', [], '3H', 2.69, 2.69), ('m', [], '2H', 2.36, 2.34), ('m', [], '4H', 1.65, 1.58), ('m', [], '4H', 1.5, 1.44), ('s', [], '3H', 1.29, 1.29)] | 21 | 10 | 21 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCCCC2)nc2ccccc12 | 15 | 15 | [0.73350186 0.64335941 0.88010112 0.74804695] | [0.11424633 0.7804688 0.8826287 0.90234383] | 13C NMR | 151 MHz | CDCl3 | 168.4, 147.7, 143.6, 130.1, 128.7, 126.6, 125.5, 123.5, 119.5, 41.4, 37.3, 26.5, 23.1, 19.1 | null | [(168.4, None, None), (147.7, None, None), (143.6, None, None), (130.1, None, None), (128.7, None, None), (126.6, None, None), (125.5, None, None), (123.5, None, None), (119.5, None, None), (41.4, None, None), (37.3, None, None), (26.5, None, None), (23.1, None, None), (19.1, None, None)] | 17 | 15 | 14 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCCC2)nc2ccccc12 | 18 | 18 | [0.73097428 0.09140625 0.87858462 0.18945314] | [0.11424633 0.23007813 0.8826287 0.42304688] | 1H NMR | 600 MHz | CDCl3 | 8.06 (d, J=8.4 Hz, 1H), 7.94 (dd, J=8.3, 1.1 Hz, 1H), 7.66-7.64 (m, 1H), 7.50-7.47 (m, 1H), 7.29 (s, 1H), 2.69 (s, 3H), 2.37-2.31 (m, 2H), 1.86-1.79 (m, 4H), 1.77-1.72 (m, 2H), 1.42 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.06, 8.06), ('dd', ['8.3Hz', '1.1Hz'], '1H', 7.94, 7.94), ('m', [], '1H', 7.66, 7.64), ('m', [], '1H', 7.5, 7.47), ('s', [], '1H', 7.29, 7.29), ('s', [], '3H', 2.69, 2.69), ('m', [], '2H', 2.37, 2.31), ('m', [], '4H', 1.86, 1.79), ('m', [], '2H', 1.77, 1.72), ('s', [], '3H', 1.42, 1.42)] | 19 | 9 | 19 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCCC2)nc2ccccc12 | 18 | 18 | [0.73097428 0.09140625 0.87858462 0.18945314] | [0.11424633 0.23007813 0.8826287 0.42304688] | 13C NMR | 151 MHz | CDCl3 | 169.1, 147.3, 143.7, 130.0, 128.8, 126.7, 125.5, 123.5, 120.2, 50.2, 39.3, 28.5, 24.7, 19.0 | null | [(169.1, None, None), (147.3, None, None), (143.7, None, None), (130.0, None, None), (128.8, None, None), (126.7, None, None), (125.5, None, None), (123.5, None, None), (120.2, None, None), (50.2, None, None), (39.3, None, None), (28.5, None, None), (24.7, None, None), (19.0, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCN(C(OC(C)(C)C)=O)CC2)nc2ccccc12 | 19 | 19 | [0.73602943 0.39570313 0.87959569 0.51367191] | [0.11424633 0.54531252 0.8826287 0.77109381] | 1H NMR | 600 MHz | CDCl3 | 8.03 (d, J=8.4 Hz, 1H), 7.95 (d, J=8.3 Hz, 1H), 7.67-7.64 (m, 1H), 7.52-7.49 (m, 1H), 7.29 (s, 1H), 3.70-3.66 (m, 2H), 3.29-3.25 (m, 2H), 2.69 (s, 3H), 2.47-2.44 (m, 2H), 1.75-1.71 (m, 2H), 1.46 (s, 9H), 1.35 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 8.03, 8.03), ('d', ['8.3Hz'], '1H', 7.95, 7.95), ('m', [], '1H', 7.67, 7.64), ('m', [], '1H', 7.52, 7.49), ('s', [], '1H', 7.29, 7.29), ('m', [], '2H', 3.7, 3.66), ('m', [], '2H', 3.29, 3.25), ('s', [], '3H', 2.69, 2.69), ('m', [], '2H', 2.47, 2.44), ('m', [], '2H', 1.75, 1.71), ('s', [], '9H', ... | 28 | 10 | 28 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCN(C(OC(C)(C)C)=O)CC2)nc2ccccc12 | 19 | 19 | [0.73602943 0.39570313 0.87959569 0.51367191] | [0.11424633 0.54531252 0.8826287 0.77109381] | 13C NMR | 151 MHz | CDCl3 | 166.1, 155.3, 147.5, 144.3, 130.1, 129.0, 126.7, 125.9, 123.6, 119.3, 79.2, 39.9, 36.3, 29.2, 28.6, 19.2 | null | [(166.1, None, None), (155.3, None, None), (147.5, None, None), (144.3, None, None), (130.1, None, None), (129.0, None, None), (126.7, None, None), (125.9, None, None), (123.6, None, None), (119.3, None, None), (79.2, None, None), (39.9, None, None), (36.3, None, None), (29.2, None, None), (28.6, None, None), (19.2, No... | 21 | 17 | 16 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCOCC2)nc2ccccc12 | 20 | 20 | [0.73602943 0.20703127 0.87959569 0.31562503] | [0.11374082 0.35585939 0.8826287 0.54804692] | 1H NMR | 600 MHz | CDCl3 | 8.04 (d, J=8.3 Hz, 1H), 7.96 (dd, J=0.9, 8.3 Hz, 1H), 7.69-7.66 (m, 1H), 7.53-7.51 (m, 1H), 7.27 (s, 1H), 3.85-3.81 (m, 2H), 3.66-3.62 (m, 2H), 2.70 (s, 3H), 2.50-2.45 (m, 2H), 1.87-1.82 (m, 2H), 1.37 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.04, 8.04), ('dd', ['0.9Hz', '8.3Hz'], '1H', 7.96, 7.96), ('m', [], '1H', 7.69, 7.66), ('m', [], '1H', 7.53, 7.51), ('s', [], '1H', 7.27, 7.27), ('m', [], '2H', 3.85, 3.81), ('m', [], '2H', 3.66, 3.62), ('s', [], '3H', 2.7, 2.7), ('m', [], '2H', 2.5, 2.45), ('m', [], '2H', 1.87, 1.82), ('s', []... | 19 | 9 | 19 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCOCC2)nc2ccccc12 | 20 | 20 | [0.73602943 0.20703127 0.87959569 0.31562503] | [0.11374082 0.35585939 0.8826287 0.54804692] | 13C NMR | 151 MHz | CDCl3 | 166.6, 147.6, 144.2, 130.1, 129.0, 126.7, 125.8, 123.6, 119.2, 65.1, 39.2, 37.2, 29.3, 19.2 | null | [(166.6, None, None), (147.6, None, None), (144.2, None, None), (130.1, None, None), (129.0, None, None), (126.7, None, None), (125.8, None, None), (123.6, None, None), (119.2, None, None), (65.1, None, None), (39.2, None, None), (37.2, None, None), (29.3, None, None), (19.2, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCC3(CC2)OCCO3)nc2ccccc12 | 22 | 22 | [0.72794123 0.09179688 0.87757355 0.22890627] | [0.11374082 0.26835939 0.8826287 0.49492191] | 1H NMR | 600 MHz | CDCl3 | 8.04 (d, J=8.3 Hz, 1H), 7.94 (d, J=8.2 Hz, 1H), 7.65 (t, J=7.6 Hz, 1H), 7.50 (t, J=7.5 Hz, 1H), 7.34 (s, 1H), 3.97 (t, J=6.2 Hz, 2H), 3.90 (t, J=6.2 Hz, 2H), 2.68 (s, 3H), 2.58-2.52 (m, 2H), 1.86-1.79 (m, 2H), 1.75-1.64 (m, 4H), 1.32 (s, 3H) | null | [('d', ['8.3Hz'], '1H', 8.04, 8.04), ('d', ['8.2Hz'], '1H', 7.94, 7.94), ('t', ['7.6Hz'], '1H', 7.65, 7.65), ('t', ['7.5Hz'], '1H', 7.5, 7.5), ('s', [], '1H', 7.34, 7.34), ('t', ['6.2Hz'], '2H', 3.97, 3.97), ('t', ['6.2Hz'], '2H', 3.9, 3.9), ('s', [], '3H', 2.68, 2.68), ('m', [], '2H', 2.58, 2.52), ('m', [], '2H', 1.86... | 23 | 10 | 23 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCC3(CC2)OCCO3)nc2ccccc12 | 22 | 22 | [0.72794123 0.09179688 0.87757355 0.22890627] | [0.11374082 0.26835939 0.8826287 0.49492191] | 13C NMR | 151 MHz | CDCl3 | 166.4, 147.6, 143.9, 130.1, 128.8, 126.6, 125.6, 109.4, 64.3, 64.2, 40.8, 34.6, 32.0, 29.6, 19.1 | null | [(166.4, None, None), (147.6, None, None), (143.9, None, None), (130.1, None, None), (128.8, None, None), (126.6, None, None), (125.6, None, None), (109.4, None, None), (64.3, None, None), (64.2, None, None), (40.8, None, None), (34.6, None, None), (32.0, None, None), (29.6, None, None), (19.1, None, None)] | 19 | 16 | 15 |
10.1021_acscatal.9b00405 | CC1(c2cc(Br)c3ccccc3n2)CCCCC1 | 26 | 26 | [0.73552395 0.09394532 0.87909015 0.2046875 ] | [0.11424633 0.23476564 0.88363977 0.42812502] | 1H NMR | 600 MHz | CDCl3 | 8.13 (dd, J=8.3, 0.8 Hz, 1H), 8.04 (d, J=8.4 Hz, 1H), 7.77 (s, 1H), 7.72-7.69 (m, 1H), 7.58-7.55 (m, 1H), 2.35-2.29 (m, 2H), 1.66-1.60 (m, 4H), 1.49-1.42 (m, 4H), 1.30 (s, 3H) | null | [('dd', ['8.3Hz', '0.8Hz'], '1H', 8.13, 8.13), ('d', ['8.4Hz'], '1H', 8.04, 8.04), ('s', [], '1H', 7.77, 7.77), ('m', [], '1H', 7.72, 7.69), ('m', [], '1H', 7.58, 7.55), ('m', [], '2H', 2.35, 2.29), ('m', [], '4H', 1.66, 1.6), ('m', [], '4H', 1.49, 1.42), ('s', [], '3H', 1.3, 1.3)] | 18 | 9 | 18 |
10.1021_acscatal.9b00405 | CC1(c2cc(Br)c3ccccc3n2)CCCCC1 | 26 | 26 | [0.73552395 0.09394532 0.87909015 0.2046875 ] | [0.11424633 0.23476564 0.88363977 0.42812502] | 13C NMR | 151 MHz | CDCl3 | 168.8, 148.5, 134.1, 130.0, 127.0, 126.5, 126.1, 123.0, 41.7, 37.2, 29.3, 26.4, 23.0 | null | [(168.8, None, None), (148.5, None, None), (134.1, None, None), (130.0, None, None), (127.0, None, None), (126.5, None, None), (126.1, None, None), (123.0, None, None), (41.7, None, None), (37.2, None, None), (29.3, None, None), (26.4, None, None), (23.0, None, None)] | 16 | 14 | 13 |
10.1021_acscatal.9b00405 | CC1(c2cc(Cl)c3ccccc3n2)CCCCC1 | 26 | 26 | [0.73552395 0.64609377 0.87909015 0.75625002] | [0.11475184 0.78437505 0.8826287 0.93593759] | 1H NMR | 600 MHz | CDCl3 | 8.17 (dd, J=8.3, 0.8 Hz, 1H), 8.07 (d, J=8.4 Hz, 1H), 7.73-7.70 (m, 1H), 7.58-7.55 (m, 1H), 7.58 (s, 1 H), 2.35-2.30 (m, 2H), 1.66-1.59 (m, 4H), 1.49-1.42 (m, 4H), 1.30 (s, 3H) | null | [('dd', ['8.3Hz', '0.8Hz'], '1H', 8.17, 8.17), ('d', ['8.4Hz'], '1H', 8.07, 8.07), ('m', [], '1H', 7.73, 7.7), ('m', [], '1H', 7.58, 7.55), ('s', [], '1H', 7.58, 7.58), ('m', [], '2H', 2.35, 2.3), ('m', [], '4H', 1.66, 1.59), ('m', [], '4H', 1.49, 1.42), ('s', [], '3H', 1.3, 1.3)] | 18 | 9 | 18 |
10.1021_acscatal.9b00405 | CC1(c2cc(Cl)c3ccccc3n2)CCCCC1 | 26 | 26 | [0.73552395 0.64609377 0.87909015 0.75625002] | [0.11475184 0.78437505 0.8826287 0.93593759] | 13C NMR | 151 MHz | CDCl3 | 168.9, 148.7, 142.5, 129.95, 129.90, 126.7, 124.7, 123.9, 119.1, 41.8, 37.2, 29.3, 26.4, 23.0 | null | [(168.9, None, None), (148.7, None, None), (142.5, None, None), (129.95, None, None), (129.9, None, None), (126.7, None, None), (124.7, None, None), (123.9, None, None), (119.1, None, None), (41.8, None, None), (37.2, None, None), (29.3, None, None), (26.4, None, None), (23.0, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.9b00405 | CC1(c2ccc3ccc4ccccc4c3n2)CCCCC1 | 27 | 27 | [0.71479782 0.36113284 0.87858462 0.44531254] | [0.11525736 0.48515628 0.88363977 0.67578133] | 1H NMR | 600 MHz | CDCl3 | 9.38 (d, J=8.0 Hz, 1H), 8.10 (d, J=8.4 Hz, 1H), 7.89 (d, J=7.7 Hz, 1H), 7.76 (d, J=8.7 Hz, 1H), 7.73-7.70 (m, 1H), 7.68-7.65 (m, 2H), 7.60 (d, J=8.4 Hz, 1H), 2.54-2.47 (m, 2H), 1.72-1.63 (m, 4H), 1.56-1.46 (m, 4H), 1.36 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 9.38, 9.38), ('d', ['8.4Hz'], '1H', 8.1, 8.1), ('d', ['7.7Hz'], '1H', 7.89, 7.89), ('d', ['8.7Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.73, 7.7), ('m', [], '2H', 7.68, 7.65), ('d', ['8.4Hz'], '1H', 7.6, 7.6), ('m', [], '2H', 2.54, 2.47), ('m', [], '4H', 1.72, 1.63), ('m', [], '4H', 1.56, 1.46),... | 21 | 12 | 21 |
10.1021_acscatal.9b00405 | CC1(c2ccc3ccc4ccccc4c3n2)CCCCC1 | 27 | 27 | [0.71479782 0.36113284 0.87858462 0.44531254] | [0.11525736 0.48515628 0.88363977 0.67578133] | 13C NMR | 151 MHz | CDCl3 | 167.3, 145.4, 135.9, 133.8, 132.1, 127.8, 126.79, 126.75, 125.3, 124.8, 124.0, 119.1, 41.9, 37.6, 30.1, 26.6, 23.1 | null | [(167.3, None, None), (145.4, None, None), (135.9, None, None), (133.8, None, None), (132.1, None, None), (127.8, None, None), (126.79, None, None), (126.75, None, None), (125.3, None, None), (124.8, None, None), (124.0, None, None), (119.1, None, None), (41.9, None, None), (37.6, None, None), (30.1, None, None), (26.6... | 20 | 18 | 17 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCCCC2)cc(C)n1 | 31 | 31 | [0.77394303 0.09296876 0.87909015 0.20253908] | [0.11525736 0.23671877 0.8826287 0.4292969 ] | 1H NMR | 600 MHz | CDCl3 | 6.92 (s, 2H), 2.50 (s, 6H), 2.00-1.90 (m, 2H), 1.60-1.49 (m, 4H), 1.45-1.33 (m, 4H), 1.13 (s, 3H) | null | [('s', [], '2H', 6.92, 6.92), ('s', [], '6H', 2.5, 2.5), ('m', [], '2H', 2.0, 1.9), ('m', [], '4H', 1.6, 1.49), ('m', [], '4H', 1.45, 1.33), ('s', [], '3H', 1.13, 1.13)] | 21 | 6 | 21 |
10.1021_acscatal.9b00405 | Cc1cc(C2(C)CCCCC2)cc(C)n1 | 31 | 31 | [0.77394303 0.09296876 0.87909015 0.20253908] | [0.11525736 0.23671877 0.8826287 0.4292969 ] | 13C NMR | 151 MHz | CDCl3 | 159.8, 157.6, 118.0, 38.0, 37.4, 30.1, 26.3, 24.8, 22.7 | null | [(159.8, None, None), (157.6, None, None), (118.0, None, None), (38.0, None, None), (37.4, None, None), (30.1, None, None), (26.3, None, None), (24.8, None, None), (22.7, None, None)] | 14 | 9 | 9 |
10.1021_acscatal.9b00405 | Cc1cc(C)nc(C2(C)CCCCC2)c1 | 31 | 31 | [0.74917283 0.57500003 0.87858462 0.68906256] | [0.11475184 0.72031256 0.8826287 0.8429688 ] | 1H NMR | 600 MHz | CDCl3 | 6.91 (s, 1H), 6.75 (s, 1H), 2.48 (s, 3H), 2.28 (s, 3H), 2.17-2.10 (m, 2H), 1.58-1.50 (m, 4H), 1.48-1.36 (m, 4H), 1.20 (s, 3H) | null | [('s', [], '1H', 6.91, 6.91), ('s', [], '1H', 6.75, 6.75), ('s', [], '3H', 2.48, 2.48), ('s', [], '3H', 2.28, 2.28), ('m', [], '2H', 2.17, 2.1), ('m', [], '4H', 1.58, 1.5), ('m', [], '4H', 1.48, 1.36), ('s', [], '3H', 1.2, 1.2)] | 21 | 8 | 21 |
10.1021_acscatal.9b00405 | Cc1cc(C)nc(C2(C)CCCCC2)c1 | 31 | 31 | [0.74917283 0.57500003 0.87858462 0.68906256] | [0.11475184 0.72031256 0.8826287 0.8429688 ] | 13C NMR | 151 MHz | CDCl3 | 168.0, 157.1, 146.8, 120.9, 117.8, 40.5, 37.3, 29.0, 26.5, 24.8, 23.0, 21.3 | null | [(168.0, None, None), (157.1, None, None), (146.8, None, None), (120.9, None, None), (117.8, None, None), (40.5, None, None), (37.3, None, None), (29.0, None, None), (26.5, None, None), (24.8, None, None), (23.0, None, None), (21.3, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00405 | c1(-c2ccc(C3(C)CCCCC3)nc2)ccccc1 | 32 | 32 | [0.73906254 0.36289065 0.87858462 0.45742189] | [0.11424633 0.4914063 0.8826287 0.68359383] | 1H NMR | 600 MHz | CDCl3 | 8.83 (d, J=2.4 Hz, 1H), 7.82 (dd, J=8.3 Hz, 1H), 7.60-7.57 (m, 2H), 7.48-7.45 (m, 2H), 7.41-7.36 (m, 2H), 2.27-2.19 (m, 2H), 1.65-1.56 (m, 4H), 1.51-1.40 (m, 4H), 1.27 (s, 3H) | null | [('d', ['2.4Hz'], '1H', 8.83, 8.83), ('dd', ['8.3Hz'], '1H', 7.82, 7.82), ('m', [], '2H', 7.6, 7.57), ('m', [], '2H', 7.48, 7.45), ('m', [], '2H', 7.41, 7.36), ('m', [], '2H', 2.27, 2.19), ('m', [], '4H', 1.65, 1.56), ('m', [], '4H', 1.51, 1.4), ('s', [], '3H', 1.27, 1.27)] | 21 | 10 | 21 |
10.1021_acscatal.9b00405 | c1(-c2ccc(C3(C)CCCCC3)nc2)ccccc1 | 32 | 32 | [0.73906254 0.36289065 0.87858462 0.45742189] | [0.11424633 0.4914063 0.8826287 0.68359383] | 13C NMR | 151 MHz | CDCl3 | 167.6, 147.3, 138.2, 134.7, 133.4, 129.1, 127.8, 127.1, 120.1, 40.8, 37.3, 29.3, 26.5, 22.9 | null | [(167.6, None, None), (147.3, None, None), (138.2, None, None), (134.7, None, None), (133.4, None, None), (129.1, None, None), (127.8, None, None), (127.1, None, None), (120.1, None, None), (40.8, None, None), (37.3, None, None), (29.3, None, None), (26.5, None, None), (22.9, None, None)] | 18 | 14 | 14 |
10.1021_acscatal.9b00405 | C(c1ccc(C2(C)CCCCC2)nc1)#N | 33 | 33 | [0.73653497 0.09433594 0.87909015 0.18867188] | [0.11424633 0.22851564 0.8826287 0.41835939] | 1H NMR | 600 MHz | CDCl3 | 8.84 (d, J=1.6 Hz, 1H), 7.88 (dd, J=8.4, 2.2 Hz, 1H), 7.45 (d, J=8.4Hz, 1H), 2.20-2.13 (m, 2H), 1.62-1.55 (m, 4H), 1.47-1.41 (m, 2H), 1.38-1.30 (m, 2H), 1.22 (s, 3H) | null | [('d', ['1.6Hz'], '1H', 8.84, 8.84), ('dd', ['8.4Hz', '2.2Hz'], '1H', 7.88, 7.88), ('d', ['8.4Hz'], '1H', 7.45, 7.45), ('m', [], '2H', 2.2, 2.13), ('m', [], '4H', 1.62, 1.55), ('m', [], '2H', 1.47, 1.41), ('m', [], '2H', 1.38, 1.3), ('s', [], '3H', 1.22, 1.22)] | 16 | 7 | 16 |
10.1021_acscatal.9b00405 | C(c1ccc(C2(C)CCCCC2)nc1)#N | 33 | 33 | [0.73653497 0.09433594 0.87909015 0.18867188] | [0.11424633 0.22851564 0.8826287 0.41835939] | 13C NMR | 151 MHz | CDCl3 | 173.5, 151.9, 139.4, 120.4, 117.4, 106.7, 41.9, 36.9, 29.1, 26.2, 22.8 | null | [(173.5, None, None), (151.9, None, None), (139.4, None, None), (120.4, None, None), (117.4, None, None), (106.7, None, None), (41.9, None, None), (36.9, None, None), (29.1, None, None), (26.2, None, None), (22.8, None, None)] | 13 | 11 | 11 |
10.1021_acscatal.9b00405 | CC1(c2ccc(C(N)=O)cn2)CCCCC1 | 33 | 33 | [0.71681991 0.63671879 0.87858462 0.74375006] | [0.11424633 0.7648438 0.88161773 0.88515627] | 13C NMR | 151 MHz | CDCl3 | 172.8, 167.8, 147.6, 135.9, 126.0, 120.3, 41.5, 37.2, 29.3, 26.3, 22.9 | null | [(172.8, None, None), (167.8, None, None), (147.6, None, None), (135.9, None, None), (126.0, None, None), (120.3, None, None), (41.5, None, None), (37.2, None, None), (29.3, None, None), (26.3, None, None), (22.9, None, None)] | 13 | 11 | 11 |
10.1021_acscatal.9b00405 | COC(=O)c1ccc(C2(C)CCCCC2)nc1 | 34 | 34 | [0.71479782 0.39765626 0.87959569 0.50390629] | [0.11424633 0.53125004 0.8826287 0.71562503] | 1H NMR | 600 MHz | CDCl3 | 9.17 (d, J=1.7 Hz, 1H), 8.20 (dd, J= 8.4, 2.2 Hz, 1H), 7.40 (d, J=8.3 Hz, 1H), 3.93 (s, 3H), 2.23-2.17 (m, 2H), 1.61-1.55 (m, 4H), 1.47-1.41 (m, 2H), 1.39-1.33 (m, 2H), 1.22 (s, 3H) | null | [('d', ['1.7Hz'], '1H', 9.17, 9.17), ('dd', ['8.4Hz', '2.2Hz'], '1H', 8.2, 8.2), ('d', ['8.3Hz'], '1H', 7.4, 7.4), ('s', [], '3H', 3.93, 3.93), ('m', [], '2H', 2.23, 2.17), ('m', [], '4H', 1.61, 1.55), ('m', [], '2H', 1.47, 1.41), ('m', [], '2H', 1.39, 1.33), ('s', [], '3H', 1.22, 1.22)] | 19 | 8 | 19 |
10.1021_acscatal.9b00405 | COC(=O)c1ccc(C2(C)CCCCC2)nc1 | 34 | 34 | [0.71479782 0.39765626 0.87959569 0.50390629] | [0.11424633 0.53125004 0.8826287 0.71562503] | 13C NMR | 151 MHz | CDCl3 | 173.5, 166.3, 150.3, 137.4, 123.0, 119.9, 52.3, 41.6, 37.1, 29.2, 26.3, 22.9 | null | [(173.5, None, None), (166.3, None, None), (150.3, None, None), (137.4, None, None), (123.0, None, None), (119.9, None, None), (52.3, None, None), (41.6, None, None), (37.1, None, None), (29.2, None, None), (26.3, None, None), (22.9, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00405 | O=Cc1ccc(C2(C)CCCCC2)nc1 | 36 | 36 | [0.73097428 0.09394532 0.87959569 0.18144532] | [0.11424633 0.23125001 0.88363977 0.42343752] | 1H NMR | 600 MHz | CDCl3 | 10.08 (s, 1H), 9.02 (d, J=2.0 Hz, 1H), 8.10 (dd, J=8.3, 2.2 Hz, 1H), 7.51 (d, J=8.3 Hz, 1H), 2.26-2.16 (m, 2H), 1.64-1.56 (m, 4H), 1.49-1.42 (m, 2H), 1.41-1.33 (m, 2H), 1.24 (s, 3H) | null | [('s', [], '1H', 10.08, 10.08), ('d', ['2.0Hz'], '1H', 9.02, 9.02), ('dd', ['8.3Hz', '2.2Hz'], '1H', 8.1, 8.1), ('d', ['8.3Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 2.26, 2.16), ('m', [], '4H', 1.64, 1.56), ('m', [], '2H', 1.49, 1.42), ('m', [], '2H', 1.41, 1.33), ('s', [], '3H', 1.24, 1.24)] | 17 | 8 | 17 |
10.1021_acscatal.9b00405 | O=Cc1ccc(C2(C)CCCCC2)nc1 | 36 | 36 | [0.73097428 0.09394532 0.87959569 0.18144532] | [0.11424633 0.23125001 0.88363977 0.42343752] | 13C NMR | 151 MHz | CDCl3 | 190.9, 175.3, 151.9, 136.0, 129.0, 120.8, 42.0, 37.1, 29.2, 26.3, 22.9 | null | [(190.9, None, None), (175.3, None, None), (151.9, None, None), (136.0, None, None), (129.0, None, None), (120.8, None, None), (42.0, None, None), (37.1, None, None), (29.2, None, None), (26.3, None, None), (22.9, None, None)] | 13 | 11 | 11 |
10.1021_acscatal.9b00405 | CC1(c2cnc3ccccc3n2)CCCCC1 | 36 | 36 | [0.73299637 0.67656253 0.88060666 0.76640628] | [0.11374082 0.8039063 0.88161773 0.8898438 ] | 1H NMR | 600 MHz | CDCl3 | 8.94 (s, 1H), 8.07-8.04 (m, 2H), 7.74-7.67 (m, 2H), 2.42-2.35 (m, 2H), 1.71-1.60 (m, 4H), 1.50-1.42 (m, 4H), 1.36 (s, 3H) | null | [('s', [], '1H', 8.94, 8.94), ('m', [], '2H', 8.07, 8.04), ('m', [], '2H', 7.74, 7.67), ('m', [], '2H', 2.42, 2.35), ('m', [], '4H', 1.71, 1.6), ('m', [], '4H', 1.5, 1.42), ('s', [], '3H', 1.36, 1.36)] | 18 | 9 | 18 |
10.1021_acscatal.9b00405 | CC1(c2cnc3ccccc3n2)CCCCC1 | 36 | 36 | [0.73299637 0.67656253 0.88060666 0.76640628] | [0.11374082 0.8039063 0.88161773 0.8898438 ] | 13C NMR | 151 MHz | CDCl3 | 163.3, 144.0, 142.1, 140.7, 129.7, 129.4, 129.04, 128.97, 40.8, 36.9, 29.0, 26.3, 22.8 | null | [(163.3, None, None), (144.0, None, None), (142.1, None, None), (140.7, None, None), (129.7, None, None), (129.4, None, None), (129.04, None, None), (128.97, None, None), (40.8, None, None), (36.9, None, None), (29.0, None, None), (26.3, None, None), (22.8, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.9b00405 | CC1(c2nc3ccccc3c(=O)[nH]2)CCCCC1 | 38 | 38 | [0.73198535 0.47968755 0.87757355 0.59218752] | [0.11424633 0.6195313 0.8826287 0.84453128] | 13C NMR | 151 MHz | CDCl3 | 163.5, 161.1, 149.4, 134.6, 127.8, 126.5, 126.3, 120.8, 41.1, 36.0, 27.2, 25.9, 22.7 | null | [(163.5, None, None), (161.1, None, None), (149.4, None, None), (134.6, None, None), (127.8, None, None), (126.5, None, None), (126.3, None, None), (120.8, None, None), (41.1, None, None), (36.0, None, None), (27.2, None, None), (25.9, None, None), (22.7, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.9b00405 | O=Cc1c[nH]c2nc(C3(C)CCCCC3)ccc12 | 40 | 40 | [0.72693021 0.36191409 0.88161773 0.46640627] | [0.11424633 0.48046879 0.8826287 0.70390628] | 13C NMR | 151 MHz | CDCl3 | 186.3, 158.3, 147.5, 143.9, 131.2, 120.6, 119.0, 112.9, 39.1, 38.7, 29.1, 25.8, 22.6 | null | [(186.3, None, None), (158.3, None, None), (147.5, None, None), (143.9, None, None), (131.2, None, None), (120.6, None, None), (119.0, None, None), (112.9, None, None), (39.1, None, None), (38.7, None, None), (29.1, None, None), (25.8, None, None), (22.6, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.9b00405 | CC1(c2nc3ccccc3s2)CCCCC1 | 41 | 41 | [0.71681991 0.18330079 0.87858462 0.2417969 ] | [0.11475184 0.2886719 0.88313423 0.48085939] | 1H NMR | 600 MHz | CDCl3 | 7.99 (d, J=8.2 Hz, 1H), 7.86 (d, J=7.9 Hz, 1H), 7.46-7.42 (m, 1H), 7.35-7.32 (m, 1H), 2.27-2.21 (m, 2H), 1.74-1.68 (m, 2H), 1.68-1.61 (m, 2H), 1.60-1.53 (m, 2H), 1.53-1.43 (m, 2H), 1.41 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 7.99, 7.99), ('d', ['7.9Hz'], '1H', 7.86, 7.86), ('m', [], '1H', 7.46, 7.42), ('m', [], '1H', 7.35, 7.32), ('m', [], '2H', 2.27, 2.21), ('m', [], '2H', 1.74, 1.68), ('m', [], '2H', 1.68, 1.61), ('m', [], '2H', 1.6, 1.53), ('m', [], '2H', 1.53, 1.43), ('s', [], '3H', 1.41, 1.41)] | 17 | 8 | 17 |
10.1021_acscatal.9b00405 | CC1(c2nc3ccccc3s2)CCCCC1 | 41 | 41 | [0.71681991 0.18330079 0.87858462 0.2417969 ] | [0.11475184 0.2886719 0.88313423 0.48085939] | 13C NMR | 151 MHz | CDCl3 | 181.8, 153.4, 135.1, 125.7, 124.6, 122.8, 121.6, 42.2, 38.6, 29.9, 25.9, 22.8 | null | [(181.8, None, None), (153.4, None, None), (135.1, None, None), (125.7, None, None), (124.6, None, None), (122.8, None, None), (121.6, None, None), (42.2, None, None), (38.6, None, None), (29.9, None, None), (25.9, None, None), (22.8, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00405 | Cn1c(C2(C)CCCCC2)nc2ccccc12 | 41 | 41 | [0.71985297 0.74296878 0.88060666 0.80156253] | [0.11576287 0.85468755 0.8841453 0.93593759] | 1H NMR | 600 MHz | CDCl3 | 7.79-7.75 (m, 1H), 7.32-7.20 (m, 3H), 3.90 (s, 3H), 2.41-2.34 (m, 2H), 1.77-1.71 (m, 2H), 1.66-1.57 (m, 4H), 1.53-1.45 (m, 2H), 1.44 (s, 3H) | null | [('m', [], '1H', 7.79, 7.75), ('m', [], '3H', 7.32, 7.2), ('s', [], '3H', 3.9, 3.9), ('m', [], '2H', 2.41, 2.34), ('m', [], '2H', 1.77, 1.71), ('m', [], '4H', 1.66, 1.57), ('m', [], '2H', 1.53, 1.45), ('s', [], '3H', 1.44, 1.44)] | 20 | 9 | 20 |
10.1021_acscatal.9b00405 | Cn1c(C2(C)CCCCC2)nc2ccccc12 | 41 | 41 | [0.71985297 0.74296878 0.88060666 0.80156253] | [0.11576287 0.85468755 0.8841453 0.93593759] | 13C NMR | 151 MHz | CDCl3 | 160.6, 141.9, 137.3, 122.1, 121.7, 119.5, 108.8, 37.9, 37.3, 32.6, 26.1, 25.5, 22.7 | null | [(160.6, None, None), (141.9, None, None), (137.3, None, None), (122.1, None, None), (121.7, None, None), (119.5, None, None), (108.8, None, None), (37.9, None, None), (37.3, None, None), (32.6, None, None), (26.1, None, None), (25.5, None, None), (22.7, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.9b00405 | c1(-c2cc(C(C)(C)C)nc3c2ccc2c(-c4ccccc4)cc(C(C)(C)C)nc32)ccccc1 | 42 | 42 | [0.71479782 0.43203127 0.88060666 0.5148438 ] | [0.11424633 0.55234377 0.8826287 0.77734383] | 1H NMR | 600 MHz | CDCl3 | 7.73 (s, 2H), 7.64 (s, 2H), 7.53-7.50 (m, 8H), 7.49-7.46 (m, 2H), 1.64 (s, 18H) | null | [('s', [], '2H', 7.73, 7.73), ('s', [], '2H', 7.64, 7.64), ('m', [], '8H', 7.53, 7.5), ('m', [], '2H', 7.49, 7.46), ('s', [], '18H', 1.64, 1.64)] | 32 | 6 | 32 |
10.1021_acscatal.9b00405 | c1(-c2cc(C(C)(C)C)nc3c2ccc2c(-c4ccccc4)cc(C(C)(C)C)nc32)ccccc1 | 42 | 42 | [0.71479782 0.43203127 0.88060666 0.5148438 ] | [0.11424633 0.55234377 0.8826287 0.77734383] | 13C NMR | 151 MHz | CDCl3 | 168.8, 148.4, 145.6, 139.2, 129.9, 128.6, 128.2, 124.9, 123.1, 120.1, 38.9, 30.5 | null | [(168.8, None, None), (148.4, None, None), (145.6, None, None), (139.2, None, None), (129.9, None, None), (128.6, None, None), (128.2, None, None), (124.9, None, None), (123.1, None, None), (120.1, None, None), (38.9, None, None), (30.5, None, None)] | 32 | 12 | 12 |
10.1021_acscatal.9b00405 | CC(C)(C)c1cc(Cl)c2ccc3c(Cl)cc(C(C)(C)C)nc3c2n1 | 43 | 43 | [0.71479782 0.09296876 0.87858462 0.17617189] | [0.11424633 0.21406251 0.8826287 0.43828128] | 1H NMR | 600 MHz | CDCl3 | 8.22 (s, 2H), 7.80 (s, 2H), 1.57 (s, 18H) | null | [('s', [], '2H', 8.22, 8.22), ('s', [], '2H', 7.8, 7.8), ('s', [], '18H', 1.57, 1.57)] | 22 | 3 | 22 |
10.1021_acscatal.9b00405 | CC(C)(C)c1cc(Cl)c2ccc3c(Cl)cc(C(C)(C)C)nc3c2n1 | 43 | 43 | [0.71479782 0.09296876 0.87858462 0.17617189] | [0.11424633 0.21406251 0.8826287 0.43828128] | 13C NMR | 151 MHz | CDCl3 | 170.0, 145.9, 142.6, 125.1, 122.3, 120.6, 39.0, 30.2 | null | [(170.0, None, None), (145.9, None, None), (142.6, None, None), (125.1, None, None), (122.3, None, None), (120.6, None, None), (39.0, None, None), (30.2, None, None)] | 20 | 8 | 8 |
10.1021_acscatal.9b00405 | COc1cc(C(C)(C)C)nc2c1ccc1c(OC)cc(C(C)(C)C)nc12 | 43 | 43 | [0.71833642 0.62148443 0.88111219 0.7050782 ] | [0.11424633 0.74296878 0.8826287 0.8976563 ] | 1H NMR | 600 MHz | CDCl3 | 8.07 (s, 2H), 7.04 (s, 2H), 4.07 (s, 6H), 1.58 (s, 18H) | null | [('s', [], '2H', 8.07, 8.07), ('s', [], '2H', 7.04, 7.04), ('s', [], '6H', 4.07, 4.07), ('s', [], '18H', 1.58, 1.58)] | 28 | 4 | 28 |
10.1021_acscatal.9b00405 | COc1cc(C(C)(C)C)nc2c1ccc1c(OC)cc(C(C)(C)C)nc12 | 43 | 43 | [0.71833642 0.62148443 0.88111219 0.7050782 ] | [0.11424633 0.74296878 0.8826287 0.8976563 ] | 13C NMR | 151 MHz | CDCl3 | 170.4, 162.5, 145.6, 119.8, 118.2, 98.9, 55.6, 39.2, 30.5 | null | [(170.4, None, None), (162.5, None, None), (145.6, None, None), (119.8, None, None), (118.2, None, None), (98.9, None, None), (55.6, None, None), (39.2, None, None), (30.5, None, None)] | 22 | 9 | 9 |
10.1021_acscatal.9b00405 | c1(-c2cc(C3(C)CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(C4(C)CCCCC4)nc32)ccccc1 | 44 | 44 | [0.67941179 0.32734376 0.87757355 0.40546876] | [0.11424633 0.44296877 0.8826287 0.66640627] | 1H NMR | 600 MHz | CDCl3 | 7.74 (s, 2H), 7.60 (s, 2H), 7.55-7.50 (m, 8H), 7.49-7.45 (m, 2H), 2.64-2.55 (m, 4H), 1.77-1.62 (m, 12H), 1.57-1.42 (m, 10H) | null | [('s', [], '2H', 7.74, 7.74), ('s', [], '2H', 7.6, 7.6), ('m', [], '8H', 7.55, 7.5), ('m', [], '2H', 7.49, 7.45), ('m', [], '4H', 2.64, 2.55), ('m', [], '12H', 1.77, 1.62), ('m', [], '10H', 1.57, 1.42)] | 40 | 9 | 40 |
10.1021_acscatal.9b00405 | c1(-c2cc(C3(C)CCCCC3)nc3c2ccc2c(-c4ccccc4)cc(C4(C)CCCCC4)nc32)ccccc1 | 44 | 44 | [0.67941179 0.32734376 0.87757355 0.40546876] | [0.11424633 0.44296877 0.8826287 0.66640627] | 13C NMR | 151 MHz | CDCl3 | 167.9, 148.2, 146.0, 139.3, 129.9, 128.6, 128.2, 124.6, 123.0, 120.5, 42.2, 37.9, 30.0, 26.7, 23.3 | null | [(167.9, None, None), (148.2, None, None), (146.0, None, None), (139.3, None, None), (129.9, None, None), (128.6, None, None), (128.2, None, None), (124.6, None, None), (123.0, None, None), (120.5, None, None), (42.2, None, None), (37.9, None, None), (30.0, None, None), (26.7, None, None), (23.3, None, None)] | 38 | 15 | 15 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2cc(Br)ccc2o1 | 11 | 11 | [0.40098396 0.12578126 0.59540041 0.16699221] | [0.11598709 0.25429689 0.88039733 0.31601565] | 13C NMR | 126 MHz | C6D6 | 166.4, 161.2, 150.5, 143.6, 128.2, 123.5, 117.4, 111.8, 61.6, 35.1, 13.9 | null | [(166.4, None, None), (161.2, None, None), (150.5, None, None), (143.6, None, None), (128.2, None, None), (123.5, None, None), (117.4, None, None), (111.8, None, None), (61.6, None, None), (35.1, None, None), (13.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2cc([N+](=O)[O-])ccc2o1 | 12 | 12 | [0.3965654 0.12578126 0.59981898 0.16914063] | [0.11598709 0.25429689 0.88039733 0.31367188] | 1H NMR | 500 MHz | C6D6 | 8.34 (d, J = 2.3 Hz, 1H, Ar-H), 7.73 (dd, J = 8.9, 2.3 Hz, 1H, Ar-H), 6.63 (dd, J = 8.9, 0.4 Hz, 1H, Ar-H), 3.82 (q, J = 7.1 Hz, 2H, OCH2), 3.44 (s, 2H, CH2), 0.83 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('d', ['2.3Hz'], '1H', 8.34, 8.34), ('dd', ['8.9Hz', '2.3Hz'], '1H', 7.73, 7.73), ('dd', ['8.9Hz', '0.4Hz'], '1H', 6.63, 6.63), ('q', ['7.1Hz'], '2H', 3.82, 3.82), ('s', [], '2H', 3.44, 3.44), ('t', ['7.1Hz'], '3H', 0.83, 0.83)] | 10 | 6 | 10 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2cc([N+](=O)[O-])ccc2o1 | 12 | 12 | [0.3965654 0.12578126 0.59981898 0.16914063] | [0.11598709 0.25429689 0.88039733 0.31367188] | 13C NMR | 126 MHz | C6D6 | 166.1, 162.7, 154.4, 145.6, 128.1, 121.1, 116.6, 110.4, 61.8, 35.0, 13.9 | null | [(166.1, None, None), (162.7, None, None), (154.4, None, None), (145.6, None, None), (128.1, None, None), (121.1, None, None), (116.6, None, None), (110.4, None, None), (61.8, None, None), (35.0, None, None), (13.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2ccc(C)cc2o1 | 13 | 13 | [0.3965654 0.12519532 0.59871435 0.16484376] | [0.11626326 0.38007813 0.36729248 0.39257816] | 1H NMR | 500 MHz | C6D6 | 7.56 (d, J = 8.1 Hz, 1H, Ar-H), 6.99-7.03 (m, 1H, Ar-H), 6.82 (ddd, J = 8.1, 1.6, 0.7 Hz, 1H, Ar-H), 3.83 (q, J = 7.1 Hz, 2H, OCH2), 3.60 (s, 2H, CH2), 2.08 (s, 3H, CH3), 0.82 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('d', ['8.1Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.03, 6.99), ('ddd', ['8.1Hz', '1.6Hz', '0.7Hz'], '1H', 6.82, 6.82), ('q', ['7.1Hz'], '2H', 3.83, 3.83), ('s', [], '2H', 3.6, 3.6), ('s', [], '3H', 2.08, 2.08), ('t', ['7.1Hz'], '3H', 0.82, 0.82)] | 13 | 7 | 13 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2ccc(C)cc2o1 | 13 | 13 | [0.3965654 0.12519532 0.59871435 0.16484376] | [0.11626326 0.38007813 0.36729248 0.39257816] | 13C NMR | 126 MHz | C6D6 | 166.8, 159.6, 152.0, 140.1, 135.3, 125.8, 119.9, 110.9, 61.4, 35.3, 21.5, 13.9 | null | [(166.8, None, None), (159.6, None, None), (152.0, None, None), (140.1, None, None), (135.3, None, None), (125.8, None, None), (119.9, None, None), (110.9, None, None), (61.4, None, None), (35.3, None, None), (21.5, None, None), (13.9, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2ccc(F)cc2o1 | 14 | 14 | [0.40540253 0.12500001 0.59208652 0.16484376] | [0.11626326 0.38007813 0.36756862 0.39257816] | 1H NMR | 500 MHz | C6D6 | 7.32 (dd, J = 8.7, 4.9 Hz, 1H, Ar-H), 6.81 (dd, J = 7.9, 2.4 Hz, 1H, Ar-H), 6.67 (ddd, J = 9.7, 8.7, 2.5 Hz, 1H, Ar-H), 3.82 (q, J = 7.1 Hz, 2H, OCH2), 3.50 (s, 2H, CH2), 0.82 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('dd', ['8.7Hz', '4.9Hz'], '1H', 7.32, 7.32), ('dd', ['7.9Hz', '2.4Hz'], '1H', 6.81, 6.81), ('ddd', ['9.7Hz', '8.7Hz', '2.5Hz'], '1H', 6.67, 6.67), ('q', ['7.1Hz'], '2H', 3.82, 3.82), ('s', [], '2H', 3.5, 3.5), ('t', ['7.1Hz'], '3H', 0.82, 0.82)] | 10 | 6 | 10 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2ccc(F)cc2o1 | 14 | 14 | [0.40540253 0.12500001 0.59208652 0.16484376] | [0.11626326 0.38007813 0.36756862 0.39257816] | 19F NMR | 471 MHz | C6D6 | -115.7 (ddd, J = 9.5, 7.9, 4.9 Hz) | null | [([-115.7, -115.7], 'ddd', ['9.5Hz', '7.9Hz', '4.9Hz'])] | 1 | 1 | 1 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2ccc(Cl)cc2o1 | 15 | 15 | [0.40153628 0.12558594 0.59484812 0.16621094] | [0.11543478 0.25625001 0.87984499 0.31562501] | 1H NMR | 500 MHz | C6D6 | 7.27 (dd, J = 8.5, 0.5 Hz, 1H, Ar-H), 7.11 (dd, J = 2.0, 0.6 Hz, 1H, Ar-H), 6.93 (dd, J = 8.4, 2.0 Hz, 1H, Ar-H), 3.81 (q, J = 7.1 Hz, 2H, OCH2), 3.47 (s, 2H, CH2), 0.81 (t, J = 7.2 Hz, 3H, OCH2-CH3) | null | [('dd', ['8.5Hz', '0.5Hz'], '1H', 7.27, 7.27), ('dd', ['2.0Hz', '0.6Hz'], '1H', 7.11, 7.11), ('dd', ['8.4Hz', '2.0Hz'], '1H', 6.93, 6.93), ('q', ['7.1Hz'], '2H', 3.81, 3.81), ('s', [], '2H', 3.47, 3.47), ('t', ['7.2Hz'], '3H', 0.81, 0.81)] | 10 | 6 | 10 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2ccc(Cl)cc2o1 | 15 | 15 | [0.40153628 0.12558594 0.59484812 0.16621094] | [0.11543478 0.25625001 0.87984499 0.31562501] | 13C NMR | 126 MHz | C6D6 | 166.4, 160.7, 151.7, 140.8, 130.9, 125.2, 120.9, 111.4, 61.6, 35.1, 13.9 | null | [(166.4, None, None), (160.7, None, None), (151.7, None, None), (140.8, None, None), (130.9, None, None), (125.2, None, None), (120.9, None, None), (111.4, None, None), (61.6, None, None), (35.1, None, None), (13.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2ccc([N+](=O)[O-])cc2o1 | 16 | 16 | [0.39490845 0.12539063 0.60147594 0.165625 ] | [0.11488246 0.26562502 0.88039733 0.34062503] | 1H NMR | 500 MHz | C6D6 | 7.82 (dd, J = 2.1, 0.3 Hz, 1H, Ar-H), 7.76 (dd, J = 8.7, 2.2 Hz, 1H, Ar-H), 7.13-7.16 (m, 1H, Ar-H), 3.83 (q, J = 7.1 Hz, 2H, OCH2), 3.43 (s, 2H, CH2), 0.84 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('dd', ['2.1Hz', '0.3Hz'], '1H', 7.82, 7.82), ('dd', ['8.7Hz', '2.2Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 7.16, 7.13), ('q', ['7.1Hz'], '2H', 3.83, 3.83), ('s', [], '2H', 3.43, 3.43), ('t', ['7.1Hz'], '3H', 0.84, 0.84)] | 10 | 6 | 10 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2ccc([N+](=O)[O-])cc2o1 | 16 | 16 | [0.39490845 0.12539063 0.60147594 0.165625 ] | [0.11488246 0.26562502 0.88039733 0.34062503] | 13C NMR | 126 MHz | C6D6 | 166.0, 164.3, 150.2, 146.4, 145.6, 120.4, 119.9, 107.2, 61.8, 35.1, 13.9 | null | [(166.0, None, None), (164.3, None, None), (150.2, None, None), (146.4, None, None), (145.6, None, None), (120.4, None, None), (119.9, None, None), (107.2, None, None), (61.8, None, None), (35.1, None, None), (13.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2cccc(C)c2o1 | 17 | 17 | [0.41644892 0.12519532 0.57827854 0.18222657] | [0.11543478 0.28242188 0.88039733 0.34179691] | 1H NMR | 500 MHz | C6D6 | 7.54-7.57 (m, 1H, Ar-H), 6.97 (t, J = 7.7 Hz, 1H, Ar-H), 6.78-6.81 (m, 1H, Ar-H), 3.82 (q, J = 7.1 Hz, 2H, OCH2), 3.59 (s, 2H, CH2, CH2), 2.20 (s, 3H, CH3), 0.81 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('m', [], '1H', 7.57, 7.54), ('t', ['7.7Hz'], '1H', 6.97, 6.97), ('m', [], '1H', 6.81, 6.78), ('q', ['7.1Hz'], '2H', 3.82, 3.82), ('s', [], '2H', 3.59, 3.59), ('s', [], '3H', 2.2, 2.2), ('t', ['7.1Hz'], '3H', 0.81, 0.81)] | 13 | 7 | 13 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2cccc(C)c2o1 | 17 | 17 | [0.41644892 0.12519532 0.57827854 0.18222657] | [0.11543478 0.28242188 0.88039733 0.34179691] | 13C NMR | 126 MHz | C6D6 | 166.8, 159.7, 151.0, 141.9, 126.1, 124.6, 121.2, 117.9, 61.4, 35.3, 15.0, 13.9 | null | [(166.8, None, None), (159.7, None, None), (151.0, None, None), (141.9, None, None), (126.1, None, None), (124.6, None, None), (121.2, None, None), (117.9, None, None), (61.4, None, None), (35.3, None, None), (15.0, None, None), (13.9, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2cccc(Br)c2o1 | 18 | 18 | [0.41644892 0.12529298 0.57827854 0.18232423] | [0.11543478 0.28242188 0.88039733 0.34179691] | 1H NMR | 500 MHz | CDCl3 | 7.65 (dd, J = 8.0, 1.0 Hz, 1H, Ar-H), 7.49 (dd, J = 8.0, 1.0 Hz, 1H, Ar-H), 7.22 (t, J = 8.0 Hz, 1H, Ar-H), 4.26 (q, J = 7.1 Hz, 2H, OCH2), 4.04 (s, 2H, CH2), 1.29 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('dd', ['8.0Hz', '1.0Hz'], '1H', 7.65, 7.65), ('dd', ['8.0Hz', '1.0Hz'], '1H', 7.49, 7.49), ('t', ['8.0Hz'], '1H', 7.22, 7.22), ('q', ['7.1Hz'], '2H', 4.26, 4.26), ('s', [], '2H', 4.04, 4.04), ('t', ['7.1Hz'], '3H', 1.29, 1.29)] | 10 | 6 | 10 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2cccc(Br)c2o1 | 18 | 18 | [0.41644892 0.12529298 0.57827854 0.18232423] | [0.11543478 0.28242188 0.88039733 0.34179691] | 13C NMR | 126 MHz | CDCl3 | 166.7, 160.0, 149.5, 142.0, 128.5, 125.8, 119.3, 102.6, 62.2, 35.4, 14.2 | null | [(166.7, None, None), (160.0, None, None), (149.5, None, None), (142.0, None, None), (128.5, None, None), (125.8, None, None), (119.3, None, None), (102.6, None, None), (62.2, None, None), (35.4, None, None), (14.2, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | C(C(=O)OCC)c1nc2cc(Cl)cc([N+](=O)[O-])c2o1 | 19 | 19 | [0.40098396 0.1256836 0.59540041 0.18525391] | [0.11598709 0.40703128 0.88039733 0.44453126] | 1H NMR | 500 MHz | C6D6 | 7.62 (d, J = 2.0 Hz, 1H, Ar-H), 7.37 (d, J = 2.0 Hz, 1H, Ar-H), 3.82 (q, J = 7.1 Hz, 2H, OCH2), 3.43 (s, 2H, CH2), 0.84 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('d', ['2.0Hz'], '1H', 7.62, 7.62), ('d', ['2.0Hz'], '1H', 7.37, 7.37), ('q', ['7.1Hz'], '2H', 3.82, 3.82), ('s', [], '2H', 3.43, 3.43), ('t', ['7.1Hz'], '3H', 0.84, 0.84)] | 9 | 5 | 9 |
10.1021_acs.orglett.4c00526 | C(C(=O)OCC)c1nc2cc(Cl)cc([N+](=O)[O-])c2o1 | 19 | 19 | [0.40098396 0.1256836 0.59540041 0.18525391] | [0.11598709 0.40703128 0.88039733 0.44453126] | 13C NMR | 126 MHz | C6D6 | 165.9, 163.3, 145.5, 142.8, 129.7, 128.4, 126.1, 121.2, 61.9, 34.7, 13.9 | null | [(165.9, None, None), (163.3, None, None), (145.5, None, None), (142.8, None, None), (129.7, None, None), (128.4, None, None), (126.1, None, None), (121.2, None, None), (61.9, None, None), (34.7, None, None), (13.9, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2cc3ccccc3cc2o1 | 20 | 20 | [0.39490845 0.12558594 0.60037132 0.16347658] | [0.11598709 0.38710939 0.36784479 0.39960938] | 1H NMR | 500 MHz | CDCl3 | 8.16 (s, 1H, Ar-H), 7.92-8.01 (m, 2H, Ar-H), 7.90 (s, 1H, Ar-H), 7.45-7.53 (m, 2H, Ar-H), 4.27 (q, J = 7.1 Hz, 2H, OCH2), 4.06 (s, 2H, CH2),1.29 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('s', [], '1H', 8.16, 8.16), ('m', [], '2H', 8.01, 7.92), ('s', [], '1H', 7.9, 7.9), ('m', [], '2H', 7.53, 7.45), ('q', ['7.1Hz'], '2H', 4.27, 4.27), ('s', [], '2H', 4.06, 4.06), ('t', ['7.1Hz'], '3H', 1.29, 1.29)] | 13 | 9 | 13 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2cc3ccccc3cc2o1 | 20 | 20 | [0.39490845 0.12558594 0.60037132 0.16347658] | [0.11598709 0.38710939 0.36784479 0.39960938] | 13C NMR | 126 MHz | CDCl3 | 166.9, 162.1, 150.1, 141.2, 131.7, 131.4, 128.7, 128.1, 125.8, 124.9, 117.7, 106.7, 62.2, 35.8, 14.2 | null | [(166.9, None, None), (162.1, None, None), (150.1, None, None), (141.2, None, None), (131.7, None, None), (131.4, None, None), (128.7, None, None), (128.1, None, None), (125.8, None, None), (124.9, None, None), (117.7, None, None), (106.7, None, None), (62.2, None, None), (35.8, None, None), (14.2, None, None)] | 15 | 15 | 15 |
10.1021_acs.orglett.4c00526 | C(=O)(Cc1nc2ccccc2o1)OC | 21 | 21 | [0.41203035 0.12558594 0.58214476 0.16308594] | [0.11598709 0.5542969 0.36839711 0.56757817] | 1H NMR | 500 MHz | CDCl3 | 7.70-7.74 (m, 1H, Ar-H), 7.50-7.55 (m, 1H, Ar-H), 7.31-7.37 (m, 2H, Ar-H), 4.03 (s, 2H, CH2), 3.78 (s, 3H, OCH3) | null | [('m', [], '1H', 7.74, 7.7), ('m', [], '1H', 7.55, 7.5), ('m', [], '2H', 7.37, 7.31), ('s', [], '2H', 4.03, 4.03), ('s', [], '3H', 3.78, 3.78)] | 9 | 6 | 9 |
10.1021_acs.orglett.4c00526 | C(=O)(Cc1nc2ccccc2o1)OC | 21 | 21 | [0.41203035 0.12558594 0.58214476 0.16308594] | [0.11598709 0.5542969 0.36839711 0.56757817] | 13C NMR | 126 MHz | CDCl3 | 167.5, 159.5, 151.3, 141.3, 125.3, 124.6, 120.3, 110.8, 52.9, 35.2 | null | [(167.5, None, None), (159.5, None, None), (151.3, None, None), (141.3, None, None), (125.3, None, None), (124.6, None, None), (120.3, None, None), (110.8, None, None), (52.9, None, None), (35.2, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2ccccc2s1 | 22 | 22 | [0.41700123 0.12519532 0.5777262 0.16289064] | [0.11598709 0.38710939 0.36784479 0.39960938] | 1H NMR | 400 MHz | C6D6 | 8.02 (ddd, J = 8.2, 1.2, 0.7 Hz, 1H, Ar-H), 7.41 (ddd, J = 8.0, 1.3, 0.7 Hz, 1H, Ar-H), 7.09-7.14 (m, 1H, Ar-H), 6.96-7.01 (m, 1H, Ar-H), 3.86 (q, J = 7.1 Hz, 2H, OCH2), 3.79 (s, 2H, CH2), 0.85 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('ddd', ['8.2Hz', '1.2Hz', '0.7Hz'], '1H', 8.02, 8.02), ('ddd', ['8.0Hz', '1.3Hz', '0.7Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.14, 7.09), ('m', [], '1H', 7.01, 6.96), ('q', ['7.1Hz'], '2H', 3.86, 3.86), ('s', [], '2H', 3.79, 3.79), ('t', ['7.1Hz'], '3H', 0.85, 0.85)] | 11 | 7 | 11 |
10.1021_acs.orglett.4c00526 | C(C)OC(=O)Cc1nc2ccccc2s1 | 22 | 22 | [0.41700123 0.12519532 0.5777262 0.16289064] | [0.11598709 0.38710939 0.36784479 0.39960938] | 13C NMR | 101 MHz | C6D6 | 168.1, 162.8, 153.7, 136.5, 126.2, 125.2, 123.6, 121.6, 61.3, 39.9, 14.0 | null | [(168.1, None, None), (162.8, None, None), (153.7, None, None), (136.5, None, None), (126.2, None, None), (125.2, None, None), (123.6, None, None), (121.6, None, None), (61.3, None, None), (39.9, None, None), (14.0, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2c(C)cccc2o1 | 23 | 23 | [0.41644892 0.12558594 0.5777262 0.18359377] | [0.11515862 0.40859376 0.36784479 0.42109376] | 1H NMR | 500 MHz | C6D6 | 7.08 (d, J = 8.1 Hz, 1H, Ar-H), 6.93 (dd, J = 7.8, 7.8 Hz, 1H, Ar-H), 6.85-6.88 (m, 1H, Ar-H), 3.81 (q, J = 7.1 Hz, 2H, OCH2), 3.59 (s, 2H, CH2), 2.52 (s, 3H, CH3), 0.80 (t, J = 7.1 Hz, 3H, OCH2-CH3) | null | [('d', ['8.1Hz'], '1H', 7.08, 7.08), ('dd', ['7.8Hz', '7.8Hz'], '1H', 6.93, 6.93), ('m', [], '1H', 6.88, 6.85), ('q', ['7.1Hz'], '2H', 3.81, 3.81), ('s', [], '2H', 3.59, 3.59), ('s', [], '3H', 2.52, 2.52), ('t', ['7.1Hz'], '3H', 0.8, 0.8)] | 13 | 7 | 13 |
10.1021_acs.orglett.4c00526 | CCOC(=O)Cc1nc2c(C)cccc2o1 | 23 | 23 | [0.41644892 0.12558594 0.5777262 0.18359377] | [0.11515862 0.40859376 0.36784479 0.42109376] | 13C NMR | 126 MHz | C6D6 | 166.8, 159.2, 151.5, 141.4, 131.0, 125.1, 124.9, 108.0, 61.4, 35.3, 16.5, 13.9 | null | [(166.8, None, None), (159.2, None, None), (151.5, None, None), (141.4, None, None), (131.0, None, None), (125.1, None, None), (124.9, None, None), (108.0, None, None), (61.4, None, None), (35.3, None, None), (16.5, None, None), (13.9, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2ccccc2o1 | 24 | 24 | [0.41479195 0.12558594 0.58048779 0.19238283] | [0.11653942 0.40234379 0.36535937 0.41562502] | 13C NMR | 126 MHz | C6D6 | 209.0, 169.4, 163.6, 151.5, 142.1, 125.1, 124.6, 120.6, 110.7, 89.0, 75.6, 61.5, 45.9, 29.6, 26.1, 14.0 | null | [(209.0, None, None), (169.4, None, None), (163.6, None, None), (151.5, None, None), (142.1, None, None), (125.1, None, None), (124.6, None, None), (120.6, None, None), (110.7, None, None), (89.0, None, None), (75.6, None, None), (61.5, None, None), (45.9, None, None), (29.6, None, None), (26.1, None, None), (14.0, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | CCOC(=O)C(CCC=C=C)c1nc2cc(C)ccc2o1 | 25 | 25 | [0.39711774 0.12558594 0.60037132 0.19238283] | [0.11681558 0.40234379 0.35541761 0.41562502] | 13C NMR | 126 MHz | C6D6 | 209.0, 169.5, 163.7, 149.8, 142.4, 134.3, 126.3, 120.6, 110.1, 89.0, 75.6, 61.5, 46.0, 29.6, 26.1, 21.2, 14.0 | null | [(209.0, None, None), (169.5, None, None), (163.7, None, None), (149.8, None, None), (142.4, None, None), (134.3, None, None), (126.3, None, None), (120.6, None, None), (110.1, None, None), (89.0, None, None), (75.6, None, None), (61.5, None, None), (46.0, None, None), (29.6, None, None), (26.1, None, None), (21.2, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C=C=CCCC(C(=O)OCC)c1nc2cc(OC)ccc2o1 | 27 | 27 | [0.39048989 0.12578126 0.60699914 0.19257813] | [0.11653942 0.40312503 0.35514144 0.41562502] | 13C NMR | 101 MHz | CDCl3 | 208.9, 169.7, 164.1, 157.5, 145.7, 141.8, 113.9, 110.9, 103.2, 88.6, 75.8, 61.9, 56.1, 45.7, 29.4, 26.0, 14.2 | null | [(208.9, None, None), (169.7, None, None), (164.1, None, None), (157.5, None, None), (145.7, None, None), (141.8, None, None), (113.9, None, None), (110.9, None, None), (103.2, None, None), (88.6, None, None), (75.8, None, None), (61.9, None, None), (56.1, None, None), (45.7, None, None), (29.4, None, None), (26.0, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | C=C=CCCC(C(=O)OCC)c1nc2cc(Cl)ccc2o1 | 28 | 28 | [0.39877468 0.12578126 0.59650509 0.19238283] | [0.11653942 0.40234379 0.35514144 0.41562502] | 13C NMR | 126 MHz | C6D6 | 209.0, 169.1, 165.0, 149.9, 143.0, 130.2, 125.5, 120.6, 111.4, 88.9, 75.7, 61.6, 45.9, 29.5, 26.0, 14.0 | null | [(209.0, None, None), (169.1, None, None), (165.0, None, None), (149.9, None, None), (143.0, None, None), (130.2, None, None), (125.5, None, None), (120.6, None, None), (111.4, None, None), (88.9, None, None), (75.7, None, None), (61.6, None, None), (45.9, None, None), (29.5, None, None), (26.0, None, None), (14.0, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | C=C=CCCC(C(=O)OCC)c1nc2cc(Br)ccc2o1 | 29 | 29 | [0.39932699 0.1256836 0.59650509 0.19228517] | [0.11653942 0.40234379 0.35514144 0.41562502] | 13C NMR | 101 MHz | C6D6 | 209.0, 169.1, 164.8, 150.3, 143.5, 128.4, 123.6, 117.5, 111.9, 88.9, 75.7, 61.6, 45.9, 29.5, 26.0, 14.0 | null | [(209.0, None, None), (169.1, None, None), (164.8, None, None), (150.3, None, None), (143.5, None, None), (128.4, None, None), (123.6, None, None), (117.5, None, None), (111.9, None, None), (88.9, None, None), (75.7, None, None), (61.6, None, None), (45.9, None, None), (29.5, None, None), (26.0, None, None), (14.0, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | [N+](=O)([O-])c1ccc2oc(C(CCC=C=C)C(=O)OCC)nc2c1 | 30 | 30 | [0.3938038 0.12578126 0.6036852 0.19257813] | [0.11653942 0.40234379 0.35569378 0.41562502] | 13C NMR | 101 MHz | CDCl3 | 208.9, 169.1, 166.5, 154.5, 145.5, 141.6, 121.4, 116.8, 111.0, 88.3, 76.0, 62.2, 45.8, 29.3, 25.9, 14.2 | null | [(208.9, None, None), (169.1, None, None), (166.5, None, None), (154.5, None, None), (145.5, None, None), (141.6, None, None), (121.4, None, None), (116.8, None, None), (111.0, None, None), (88.3, None, None), (76.0, None, None), (62.2, None, None), (45.8, None, None), (29.3, None, None), (25.9, None, None), (14.2, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.4c00526 | CCOC(=O)C(CCC=C=C)c1nc2ccc(C)cc2o1 | 31 | 31 | [0.3965654 0.12539063 0.6009236 0.19414064] | [0.11598709 0.27890627 0.88039733 0.33984379] | 13C NMR | 126 MHz | C6D6 | 209.0, 169.5, 163.1, 151.8, 140.0, 135.3, 125.8, 120.0, 111.0, 89.0, 75.6, 61.5, 46.0, 29.6, 26.1, 21.5, 14.0 | null | [(209.0, None, None), (169.5, None, None), (163.1, None, None), (151.8, None, None), (140.0, None, None), (135.3, None, None), (125.8, None, None), (120.0, None, None), (111.0, None, None), (89.0, None, None), (75.6, None, None), (61.5, None, None), (46.0, None, None), (29.6, None, None), (26.1, None, None), (21.5, Non... | 17 | 17 | 17 |
10.1021_acs.orglett.4c00526 | c1(-c2ccccc2)ccc2nc(C(CCC=C=C)C(=O)OCC)oc2c1 | 32 | 32 | [0.39877468 0.12519532 0.59650509 0.19394532] | [0.11626326 0.40351563 0.35514144 0.41601566] | 13C NMR | 126 MHz | CDCl3 | 208.8, 169.7, 163.9, 150.6, 141.7, 141.1, 138.6, 129.0, 127.6, 127.4, 124.9, 118.7, 110.8, 88.6, 75.8, 62.0, 45.7, 29.4, 26.0, 14.3 | null | [(208.8, None, None), (169.7, None, None), (163.9, None, None), (150.6, None, None), (141.7, None, None), (141.1, None, None), (138.6, None, None), (129.0, None, None), (127.6, None, None), (127.4, None, None), (124.9, None, None), (118.7, None, None), (110.8, None, None), (88.6, None, None), (75.8, None, None), (62.0,... | 22 | 20 | 20 |
10.1021_acs.orglett.4c00526 | C(CCC=C=C)(C(=O)OCC)c1nc2ccc(F)cc2o1 | 33 | 33 | [0.40319325 0.12519532 0.59374349 0.19433596] | [0.11598709 0.40351563 0.35514144 0.41601566] | 19F NMR | 471 MHz | C6D6 | -115.6--115.5 (m) | null | [([-115.6, -115.5], 'm', None)] | 1 | 1 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.