Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c01095 | S(c1c(-c2ccccc2)[nH]c2ccccc12)C(F)F | 24 | 24 | [0.59650509 0.75937506 0.75115454 0.82343754] | [0.14802163 0.85312506 0.84836274 0.89687501] | 19F NMR | 376 MHz | CDCl3 | -91.5 (s) | null | [(-91.5, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | c1(-c2oc3ccc(C(=O)OC)cc3c2S(=O)C(F)F)ccccc1 | 25 | 25 | [0.58324939 0.56835941 0.78429371 0.6355469 ] | [0.1474693 0.67734381 0.85112439 0.91406257] | 1H NMR | 400 MHz | CDCl3 | 8.78 (s, 1H), 8.17 (dd, J = 8.7, 1.8 Hz, 1H), 7.87-7.77 (m, 2H), 7.70-7.63 (m, 1H), 7.56 (dt, J = 5.5, 2.8 Hz, 3H), 6.85 (t, J = 55.3 Hz, 1H), 3.96 (s, 3H) | null | [('s', [], '1H', 8.78, 8.78), ('dd', ['8.7Hz', '1.8Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.87, 7.77), ('m', [], '1H', 7.7, 7.63), ('dt', ['5.5Hz', '2.8Hz'], '3H', 7.56, 7.56), ('t', ['55.3Hz'], '1H', 6.85, 6.85), ('s', [], '3H', 3.96, 3.96)] | 12 | 8 | 12 |
10.1021_acs.orglett.3c01095 | c1(-c2oc3ccc(C(=O)OC)cc3c2S(=O)C(F)F)ccccc1 | 25 | 25 | [0.58324939 0.56835941 0.78429371 0.6355469 ] | [0.1474693 0.67734381 0.85112439 0.91406257] | 19F NMR | 376 MHz | CDCl3 | -116.9 (dd, J = 263.0, 1103.6 Hz, 2F) | null | [([-116.9, -116.9], 'dd', ['263.0Hz', '1103.6Hz'])] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | C(=O)(OC)c1ccc2oc(-c3ccccc3)c(S(=O)(=O)C(F)F)c2c1 | 26 | 26 | [0.58324939 0.37226563 0.78539834 0.44257813] | [0.14691699 0.48281251 0.85057205 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 8.71 (d, J = 1.7 Hz, 1H), 8.20 (dd, J = 8.7, 1.8 Hz, 1H), 8.04-7.94 (m, 2H), 7.66 (d, J = 8.7 Hz, 1H), 7.63-7.57 (m, 1H), 7.57-7.51 (m, 2H), 6.26 (t, J = 53.5 Hz, 1H), 3.98 (s, 3H) | null | [('d', ['1.7Hz'], '1H', 8.71, 8.71), ('dd', ['8.7Hz', '1.8Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 8.04, 7.94), ('d', ['8.7Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.63, 7.57), ('m', [], '2H', 7.57, 7.51), ('t', ['53.5Hz'], '1H', 6.26, 6.26), ('s', [], '3H', 3.98, 3.98)] | 12 | 8 | 12 |
10.1021_acs.orglett.3c01095 | C(=O)(OC)c1ccc2oc(-c3ccccc3)c(S(=O)(=O)C(F)F)c2c1 | 26 | 26 | [0.58324939 0.37226563 0.78539834 0.44257813] | [0.14691699 0.48281251 0.85057205 0.88593754] | 13C NMR | 101 MHz | CDCl3 | 166.4, 165.4, 155.7, 132.1, 130.3, 128.5, 128.4, 127.7, 126.7, 125.8, 123.9, 115.2 (t, 1JC-F = 287.0 Hz), 111.7, 109.2, 52.5 | null | [(166.4, None, None), (165.4, None, None), (155.7, None, None), (132.1, None, None), (130.3, None, None), (128.5, None, None), (128.4, None, None), (127.7, None, None), (126.7, None, None), (125.8, None, None), (123.9, None, None), (115.2, 't', 287.0), (111.7, None, None), (109.2, None, None), (52.5, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.3c01095 | C(=O)(OC)c1ccc2oc(-c3ccccc3)c(S(=O)(=O)C(F)F)c2c1 | 26 | 26 | [0.58324939 0.37226563 0.78539834 0.44257813] | [0.14691699 0.48281251 0.85057205 0.88593754] | 19F NMR | 376 MHz | CDCl3 | -121.9 (s) | null | [(-121.9, None, None)] | 2 | 1 | 1 |
10.1021_acs.orglett.3c01095 | c1(NS(=O)(=O)c2ccc(C)cc2)ccccc1C#C | 27 | 27 | [0.15105939 0.7363282 0.25020073 0.78867193] | [0.1474693 0.79687507 0.84891508 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 8.4 Hz, 2H), 7.59 (dd, J = 8.3, 1.0 Hz, 1H), 7.34 (dd, J = 7.7, 1.5 Hz, 1H), 7.32-7.27 (m, 1H), 7.22 (d, J = 8.1 Hz, 3H), 7.01 (td, J = 7.6, 1.1 Hz, 1H), 3.37 (s, 1H), 2.37 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.69, 7.69), ('dd', ['8.3Hz', '1.0Hz'], '1H', 7.59, 7.59), ('dd', ['7.7Hz', '1.5Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 7.32, 7.27), ('d', ['8.1Hz'], '3H', 7.22, 7.22), ('td', ['7.6Hz', '1.1Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 3.37, 3.37), ('s', [], '3H', 2.37, 2.37)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c01095 | c1(NS(=O)(=O)c2ccc(C)cc2)ccccc1C#C | 27 | 27 | [0.15105939 0.7363282 0.25020073 0.78867193] | [0.1474693 0.79687507 0.84891508 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 144.1, 138.5, 136.0, 132.5, 130.2, 129.7, 127.4, 124.1, 119.3, 112.6, 84.4, 78.6, 21.6 | null | [(144.1, None, None), (138.5, None, None), (136.0, None, None), (132.5, None, None), (130.2, None, None), (129.7, None, None), (127.4, None, None), (124.1, None, None), (119.3, None, None), (112.6, None, None), (84.4, None, None), (78.6, None, None), (21.6, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.3c01095 | c1(NC)ccccc1C#Cc1ccccc1 | 28 | 28 | [0.15078323 0.20156251 0.30101414 0.28515627] | [0.1474693 0.29609376 0.84836274 0.45078127] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.49 (m, 2H), 7.38-7.29 (m, 4H), 7.26-7.17 (m, 1H), 6.65 (td, J = 7.5, 1.1 Hz, 1H), 6.59 (d, J = 8.2 Hz, 1H), 4.66 (s, 1H), 2.89 (s, 3H) | null | [('m', [], '2H', 7.55, 7.49), ('m', [], '4H', 7.38, 7.29), ('m', [], '1H', 7.26, 7.17), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.65, 6.65), ('d', ['8.2Hz'], '1H', 6.59, 6.59), ('s', [], '1H', 4.66, 4.66), ('s', [], '3H', 2.89, 2.89)] | 13 | 9 | 13 |
10.1021_acs.orglett.3c01095 | c1(NC)ccccc1C#Cc1ccccc1 | 28 | 28 | [0.15078323 0.20156251 0.30101414 0.28515627] | [0.1474693 0.29609376 0.84836274 0.45078127] | 13C NMR | 101 MHz | CDCl3 | 149.9, 132.2, 131.5, 130.2, 128.4, 128.2, 123.4, 116.3, 109.1, 107.4, 95.0, 86.1, 30.4 | null | [(149.9, None, None), (132.2, None, None), (131.5, None, None), (130.2, None, None), (128.4, None, None), (128.2, None, None), (123.4, None, None), (116.3, None, None), (109.1, None, None), (107.4, None, None), (95.0, None, None), (86.1, None, None), (30.4, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.3c01095 | c1(NCc2ccccc2)ccccc1C#Cc1ccccc1 | 28 | 28 | [0.15050707 0.48828129 0.30129029 0.57265626] | [0.14802163 0.58281253 0.84836274 0.76640628] | 1H NMR | 400 MHz | CDCl3 | 7.51-7.45 (m, 2H), 7.41-7.30 (m, 8H), 7.30-7.25 (m, 1H), 7.16 (ddd, J = 8.6, 7.4, 1.6 Hz, 1H), 6.67 (td, J = 7.5, 1.1 Hz, 1H), 6.59 (dd, J = 8.3, 1.0 Hz, 1H), 5.20 (s, 1H), 4.46 (s, 2H) | null | [('m', [], '2H', 7.51, 7.45), ('m', [], '8H', 7.41, 7.3), ('m', [], '1H', 7.3, 7.25), ('ddd', ['8.6Hz', '7.4Hz', '1.6Hz'], '1H', 7.16, 7.16), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.67, 6.67), ('dd', ['8.3Hz', '1.0Hz'], '1H', 6.59, 6.59), ('s', [], '1H', 5.2, 5.2), ('s', [], '2H', 4.46, 4.46)] | 17 | 12 | 17 |
10.1021_acs.orglett.3c01095 | c1(NCc2ccccc2)ccccc1C#Cc1ccccc1 | 28 | 28 | [0.15050707 0.48828129 0.30129029 0.57265626] | [0.14802163 0.58281253 0.84836274 0.76640628] | 13C NMR | 101 MHz | CDCl3 | 148.7, 139.1, 132.2, 131.5, 130.0, 128.7, 128.4, 128.2, 127.2, 127.1, 123.3, 116.7, 110.1, 107.7, 95.3, 86.0, 47.8 | null | [(148.7, None, None), (139.1, None, None), (132.2, None, None), (131.5, None, None), (130.0, None, None), (128.7, None, None), (128.4, None, None), (128.2, None, None), (127.2, None, None), (127.1, None, None), (123.3, None, None), (116.7, None, None), (110.1, None, None), (107.7, None, None), (95.3, None, None), (86.0... | 21 | 17 | 17 |
10.1039_c5cc09817c | COc1ccc(OCC2CO2)cc1 | 2 | 2 | [0.15188787 0.48203127 0.32421155 0.53984378] | [0.14802163 0.56796877 0.84725811 0.65546879] | 1H NMR | 400 MHz | CDCl3 | 6.88-6.80 (m, 4H), 4.16 (dd, J = 11.0, 3.2 Hz, 1H), 3.89 (dd, J = 11.1, 5.7 Hz, 1H), 3.76 (s, 3H), 3.33 (ddt, J = 5.8, 3.9, 3.0 Hz, 1H), 2.88 (t, J = 4.5 Hz, 1H), 2.73 (dd, J = 4.9, 2.7 Hz, 1H) | null | [('m', [], '4H', 6.88, 6.8), ('dd', ['11.0Hz', '3.2Hz'], '1H', 4.16, 4.16), ('dd', ['11.1Hz', '5.7Hz'], '1H', 3.89, 3.89), ('s', [], '3H', 3.76, 3.76), ('ddt', ['5.8Hz', '3.9Hz', '3.0Hz'], '1H', 3.33, 3.33), ('t', ['4.5Hz'], '1H', 2.88, 2.88), ('dd', ['4.9Hz', '2.7Hz'], '1H', 2.73, 2.73)] | 12 | 6 | 12 |
10.1039_c5cc09817c | COc1ccc(OCC2CO2)cc1 | 2 | 2 | [0.15188787 0.48203127 0.32421155 0.53984378] | [0.14802163 0.56796877 0.84725811 0.65546879] | 13C NMR | 101 MHz | CDCl3 | 154.18, 152.65, 115.71, 114.64, 69.52, 55.69, 50.26, 44.71 | null | [(154.18, None, None), (152.65, None, None), (115.71, None, None), (114.64, None, None), (69.52, None, None), (55.69, None, None), (50.26, None, None), (44.71, None, None)] | 10 | 8 | 8 |
10.1039_c5cc09817c | COc1cccc(OCC2CO2)c1 | 2 | 2 | [0.15050707 0.66523442 0.28251142 0.7441407 ] | [0.14912627 0.77343757 0.84836274 0.84062503] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.14 (m, 1H), 6.56-6.46 (m, 3H), 4.20 (dd, J = 11.0, 3.2 Hz, 1H), 3.97-3.88 (m, 1H), 3.78 (s, 3H), 3.34 (ddt, J = 5.8, 4.1, 3.0 Hz, 1H), 2.92-2.87 (m, 1H), 2.74 (dd, J = 4.9, 2.7 Hz, 1H) | null | [('m', [], '1H', 7.21, 7.14), ('m', [], '3H', 6.56, 6.46), ('dd', ['11.0Hz', '3.2Hz'], '1H', 4.2, 4.2), ('m', [], '1H', 3.97, 3.88), ('s', [], '3H', 3.78, 3.78), ('ddt', ['5.8Hz', '4.1Hz', '3.0Hz'], '1H', 3.34, 3.34), ('m', [], '1H', 2.92, 2.87), ('dd', ['4.9Hz', '2.7Hz'], '1H', 2.74, 2.74)] | 12 | 8 | 12 |
10.1039_c5cc09817c | COc1cccc(OCC2CO2)c1 | 2 | 2 | [0.15050707 0.66523442 0.28251142 0.7441407 ] | [0.14912627 0.77343757 0.84836274 0.84062503] | 13C NMR | 101 MHz | CDCl3 | 160.84, 159.70, 129.94, 106.84, 106.62, 101.15, 68.74, 55.26, 50.10, 44.71 | null | [(160.84, None, None), (159.7, None, None), (129.94, None, None), (106.84, None, None), (106.62, None, None), (101.15, None, None), (68.74, None, None), (55.26, None, None), (50.1, None, None), (44.71, None, None)] | 10 | 10 | 10 |
10.1039_c5cc09817c | c1(-c2ccccc2OCC2CO2)ccccc1 | 2 | 3 | [0.15133554 0.85234378 0.28306376 0.91015632] | [0.1481597 0.08994141 0.58214476 0.1022461 ] | 1H NMR | 400 MHz | CDCl3 | 7.54 (dt, J = 4.2, 2.3 Hz, 2H), 7.44-7.37 (m, 2H), 7.37-7.26 (m, 3H), 7.06 (tt, J = 7.5, 1.1 Hz, 1H), 6.98 (d, J = 8.2 Hz, 1H), 4.20 (dd, J = 11.2, 2.6 Hz, 1H), 3.97 (dd, J = 11.2, 5.1 Hz, 1H), 3.30-3.20 (m, 1H), 2.82-2.76 (m, 1H), 2.66 (dd, J = 5.0, 2.6 Hz, 1H) | null | [('dt', ['4.2Hz', '2.3Hz'], '2H', 7.54, 7.54), ('m', [], '2H', 7.44, 7.37), ('m', [], '3H', 7.37, 7.26), ('tt', ['7.5Hz', '1.1Hz'], '1H', 7.06, 7.06), ('d', ['8.2Hz'], '1H', 6.98, 6.98), ('dd', ['11.2Hz', '2.6Hz'], '1H', 4.2, 4.2), ('dd', ['11.2Hz', '5.1Hz'], '1H', 3.97, 3.97), ('m', [], '1H', 3.3, 3.2), ('m', [], '1H'... | 14 | 10 | 14 |
10.1039_c5cc09817c | c1(-c2ccccc2OCC2CO2)ccccc1 | 2 | 3 | [0.15133554 0.85234378 0.28306376 0.91015632] | [0.1481597 0.08994141 0.58214476 0.1022461 ] | 13C NMR | 75 MHz | CDCl3 | 155.39, 138.29, 131.27, 131.02, 129.53, 128.60, 127.95, 126.93, 121.67, 113.18, 68.99, 50.21, 44.59 | null | [(155.39, None, None), (138.29, None, None), (131.27, None, None), (131.02, None, None), (129.53, None, None), (128.6, None, None), (127.95, None, None), (126.93, None, None), (121.67, None, None), (113.18, None, None), (68.99, None, None), (50.21, None, None), (44.59, None, None)] | 15 | 13 | 13 |
10.1039_c5cc09817c | Fc1ccccc1OCC1CO1 | 3 | 3 | [0.15133554 0.20585939 0.28278759 0.26289063] | [0.14802163 0.29296877 0.84725811 0.38046877] | 1H NMR | 400 MHz | CDCl3 | 7.12-7.04 (m, 2H), 7.04-6.96 (m, 1H), 6.96-6.88 (m, 1H), 4.28 (dd, J = 11.2, 3.2 Hz, 1H), 4.08-3.98 (m, 1H), 3.41-3.33 (m, 1H), 2.90 (td, J = 4.5, 2.3 Hz, 1H), 2.76 (dt, J = 4.8, 2.2 Hz, 1H) | null | [('m', [], '2H', 7.12, 7.04), ('m', [], '1H', 7.04, 6.96), ('m', [], '1H', 6.96, 6.88), ('dd', ['11.2Hz', '3.2Hz'], '1H', 4.28, 4.28), ('m', [], '1H', 4.08, 3.98), ('m', [], '1H', 3.41, 3.33), ('td', ['4.5Hz', '2.3Hz'], '1H', 2.9, 2.9), ('dt', ['4.8Hz', '2.2Hz'], '1H', 2.76, 2.76)] | 9 | 7 | 9 |
10.1039_c5cc09817c | Fc1ccccc1OCC1CO1 | 3 | 3 | [0.15133554 0.20585939 0.28278759 0.26289063] | [0.14802163 0.29296877 0.84725811 0.38046877] | 19F NMR | 376 MHz | CDCl3 | -133.96--134.08 (m) | null | [([-133.96, -134.08], 'm', None)] | 1 | 1 | 1 |
10.1039_c5cc09817c | Fc1ccccc1OCC1CO1 | 3 | 3 | [0.15133554 0.20585939 0.28278759 0.26289063] | [0.14802163 0.29296877 0.84725811 0.38046877] | 13C NMR | 101 MHz | CDCl3 | 152.86 (d, J = 245.9 Hz), 146.56 (d, J = 10.6 Hz), 124.36 (d, J = 3.9 Hz), 121.93 (d, J = 6.9 Hz), 116.38 (d, J = 18.3 Hz), 115.75, 70.40, 50.08, 44.64 | null | [(152.86, 'd', 245.9), (146.56, 'd', 10.6), (124.36, 'd', 3.9), (121.93, 'd', 6.9), (116.38, 'd', 18.3), (115.75, None, None), (70.4, None, None), (50.08, None, None), (44.64, None, None)] | 9 | 9 | 9 |
10.1039_c5cc09817c | COC(=O)c1ccc(OCC2CO2)cc1 | 3 | 3 | [0.15188787 0.39003908 0.35900769 0.44921879] | [0.14912627 0.47812502 0.84891508 0.54687504] | 1H NMR | 400 MHz | CDCl3 | 8.04-7.95 (m, 2H), 6.99-6.89 (m, 2H), 4.34-4.26 (m, 1H), 3.97 (dd, J = 11.0, 5.8 Hz, 1H), 3.93-3.85 (m, 3H), 3.36 (ddt, J = 5.8, 4.1, 2.8 Hz, 1H), 2.97-2.88 (m, 1H), 2.76 (dd, J = 4.9, 2.6 Hz, 1H) | null | [('m', [], '2H', 8.04, 7.95), ('m', [], '2H', 6.99, 6.89), ('m', [], '1H', 4.34, 4.26), ('dd', ['11.0Hz', '5.8Hz'], '1H', 3.97, 3.97), ('m', [], '3H', 3.93, 3.85), ('ddt', ['5.8Hz', '4.1Hz', '2.8Hz'], '1H', 3.36, 3.36), ('m', [], '1H', 2.97, 2.88), ('dd', ['4.9Hz', '2.6Hz'], '1H', 2.76, 2.76)] | 12 | 6 | 12 |
10.1039_c5cc09817c | COC(=O)c1ccc(OCC2CO2)cc1 | 3 | 3 | [0.15188787 0.39003908 0.35900769 0.44921879] | [0.14912627 0.47812502 0.84891508 0.54687504] | 13C NMR | 101 MHz | CDCl3 | 166.73, 162.14, 131.62, 123.11, 114.19, 68.82, 51.90, 49.90, 44.58 | null | [(166.73, None, None), (162.14, None, None), (131.62, None, None), (123.11, None, None), (114.19, None, None), (68.82, None, None), (51.9, None, None), (49.9, None, None), (44.58, None, None)] | 11 | 9 | 9 |
10.1039_c5cc09817c | Clc1ccc(OCC2CO2)cc1 | 3 | 3 | [0.15078323 0.55703126 0.31647907 0.61640629] | [0.14926434 0.62734376 0.53906383 0.63984379] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.19 (m, 2H), 6.88-6.81 (m, 2H), 4.21 (dd, J = 11.0, 3.0 Hz, 1H), 3.93-3.85 (m, 1H), 3.33 (ddt, J = 5.8, 4.0, 2.8 Hz, 1H), 2.90 (t, J = 4.5 Hz, 1H), 2.74 (dd, J = 4.9, 2.6 Hz, 1H) | null | [('m', [], '2H', 7.25, 7.19), ('m', [], '2H', 6.88, 6.81), ('dd', ['11.0Hz', '3.0Hz'], '1H', 4.21, 4.21), ('m', [], '1H', 3.93, 3.85), ('ddt', ['5.8Hz', '4.0Hz', '2.8Hz'], '1H', 3.33, 3.33), ('t', ['4.5Hz'], '1H', 2.9, 2.9), ('dd', ['4.9Hz', '2.6Hz'], '1H', 2.74, 2.74)] | 9 | 5 | 9 |
10.1039_c5cc09817c | Clc1ccc(OCC2CO2)cc1 | 3 | 3 | [0.15078323 0.55703126 0.31647907 0.61640629] | [0.14926434 0.62734376 0.53906383 0.63984379] | 13C NMR | 101 MHz | CDCl3 | 157.09, 129.37, 126.09, 115.94, 69.06, 50.02, 44.56 | null | [(157.09, None, None), (129.37, None, None), (126.09, None, None), (115.94, None, None), (69.06, None, None), (50.02, None, None), (44.56, None, None)] | 9 | 7 | 7 |
10.1039_c5cc09817c | Ic1ccc(OCC2CO2)cc1 | 3 | 3 | [0.15105939 0.74296878 0.30515654 0.80078132] | [0.14857395 0.83046876 0.84891508 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 7.60-7.49 (m, 2H), 6.74-6.64 (m, 2H), 4.20 (ddd, J = 11.0, 2.9, 1.9 Hz, 1H), 3.94-3.84 (m, 1H), 3.37-3.28 (m, 1H), 2.93-2.85 (m, 1H), 2.74 (dt, J = 5.0, 2.6 Hz, 1H) | null | [('m', [], '2H', 7.6, 7.49), ('m', [], '2H', 6.74, 6.64), ('ddd', ['11.0Hz', '2.9Hz', '1.9Hz'], '1H', 4.2, 4.2), ('m', [], '1H', 3.94, 3.84), ('m', [], '1H', 3.37, 3.28), ('m', [], '1H', 2.93, 2.85), ('dt', ['5.0Hz', '2.6Hz'], '1H', 2.74, 2.74)] | 9 | 5 | 9 |
10.1039_c5cc09817c | Ic1ccc(OCC2CO2)cc1 | 3 | 3 | [0.15105939 0.74296878 0.30515654 0.80078132] | [0.14857395 0.83046876 0.84891508 0.89765629] | 13C NMR | 101 MHz | CDCl3 | 158.38, 138.29, 117.05, 83.43, 68.86, 49.99, 44.61 | null | [(158.38, None, None), (138.29, None, None), (117.05, None, None), (83.43, None, None), (68.86, None, None), (49.99, None, None), (44.61, None, None)] | 9 | 7 | 7 |
10.1039_c5cc09817c | c1ccc2cc(OCC3CO3)ccc2c1 | 4 | 4 | [0.15078323 0.09580078 0.32365924 0.15048829] | [0.1474693 0.18222657 0.84836274 0.28730469] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.69 (m, 3H), 7.44 (t, J = 7.1 Hz, 1H), 7.37-7.31 (m, 1H), 7.18 (dt, J = 8.7, 4.4 Hz, 1H), 7.13 (d, J = 2.5 Hz, 1H), 4.34 (dd, J = 11.0, 3.1 Hz, 1H), 4.07 (dd, J = 11.0, 5.7 Hz, 1H), 3.48-3.37 (m, 1H), 2.99-2.89 (m, 1H), 2.81 (dd, J = 4.9, 2.7 Hz, 1H) | null | [('m', [], '3H', 7.79, 7.69), ('t', ['7.1Hz'], '1H', 7.44, 7.44), ('m', [], '1H', 7.37, 7.31), ('dt', ['8.7Hz', '4.4Hz'], '1H', 7.18, 7.18), ('d', ['2.5Hz'], '1H', 7.13, 7.13), ('dd', ['11.0Hz', '3.1Hz'], '1H', 4.34, 4.34), ('dd', ['11.0Hz', '5.7Hz'], '1H', 4.07, 4.07), ('m', [], '1H', 3.48, 3.37), ('m', [], '1H', 2.99... | 12 | 10 | 12 |
10.1039_c5cc09817c | c1ccc2cc(OCC3CO3)ccc2c1 | 4 | 4 | [0.15078323 0.09580078 0.32365924 0.15048829] | [0.1474693 0.18222657 0.84836274 0.28730469] | 13C NMR | 101 MHz | CDCl3 | 156.42, 134.40, 129.54, 129.16, 127.66, 126.79, 126.45, 123.85, 118.78, 106.84, 68.73, 50.11, 44.78 | null | [(156.42, None, None), (134.4, None, None), (129.54, None, None), (129.16, None, None), (127.66, None, None), (126.79, None, None), (126.45, None, None), (123.85, None, None), (118.78, None, None), (106.84, None, None), (68.73, None, None), (50.11, None, None), (44.78, None, None)] | 13 | 13 | 13 |
10.1039_c5cc09817c | COc1ccc(OCC2(C)CO2)cc1 | 4 | 4 | [0.15078323 0.29765626 0.32421155 0.35625003] | [0.15188787 0.36738282 0.64124294 0.38027345] | 1H NMR | 400 MHz | CDCl3 | 6.88-6.79 (m, 4H), 3.98 (d, J = 10.5 Hz, 1H), 3.90 (d, J = 10.5 Hz, 1H), 3.76 (s, 3H), 2.86 (d, J = 4.8 Hz, 1H), 2.72 (d, J = 4.8 Hz, 1H), 1.48 (s, 3H) | null | [('m', [], '4H', 6.88, 6.79), ('d', ['10.5Hz'], '1H', 3.98, 3.98), ('d', ['10.5Hz'], '1H', 3.9, 3.9), ('s', [], '3H', 3.76, 3.76), ('d', ['4.8Hz'], '1H', 2.86, 2.86), ('d', ['4.8Hz'], '1H', 2.72, 2.72), ('s', [], '3H', 1.48, 1.48)] | 14 | 6 | 14 |
10.1039_c5cc09817c | COc1ccc(OCC2(C)CO2)cc1 | 4 | 4 | [0.15078323 0.29765626 0.32421155 0.35625003] | [0.15188787 0.36738282 0.64124294 0.38027345] | 13C NMR | 101 MHz | CDCl3 | 154.10, 152.82, 115.67, 114.61, 72.25, 55.70, 55.64, 52.03, 18.50 | null | [(154.1, None, None), (152.82, None, None), (115.67, None, None), (114.61, None, None), (72.25, None, None), (55.7, None, None), (55.64, None, None), (52.03, None, None), (18.5, None, None)] | 11 | 9 | 9 |
10.1039_c5cc09817c | CC1(COc2ccc3ccccc3c2)CO1 | 4 | 4 | [0.1502309 0.46640627 0.32421155 0.52109377] | [0.14926434 0.53515629 0.63627208 0.54765628] | 1H NMR | 400 MHz | CDCl3 | 7.74 (dd, J = 18.0, 8.7 Hz, 3H), 7.47-7.39 (m, 1H), 7.34 (ddd, J = 11.0, 6.0, 2.6 Hz, 1H), 7.21-7.16 (m, 1H), 7.13 (d, J = 2.4 Hz, 1H), 4.15 (d, J = 10.4 Hz, 1H), 4.06 (d, J = 10.4 Hz, 1H), 2.93 (d, J = 4.7 Hz, 1H), 2.77 (d, J = 4.7 Hz, 1H), 1.53 (s, 3H) | null | [('dd', ['18.0Hz', '8.7Hz'], '3H', 7.74, 7.74), ('m', [], '1H', 7.47, 7.39), ('ddd', ['11.0Hz', '6.0Hz', '2.6Hz'], '1H', 7.34, 7.34), ('m', [], '1H', 7.21, 7.16), ('d', ['2.4Hz'], '1H', 7.13, 7.13), ('d', ['10.4Hz'], '1H', 4.15, 4.15), ('d', ['10.4Hz'], '1H', 4.06, 4.06), ('d', ['4.7Hz'], '1H', 2.93, 2.93), ('d', ['4.7... | 14 | 10 | 14 |
10.1039_c5cc09817c | CC1(COc2ccc3ccccc3c2)CO1 | 4 | 4 | [0.1502309 0.46640627 0.32421155 0.52109377] | [0.14926434 0.53515629 0.63627208 0.54765628] | 13C NMR | 101 MHz | CDCl3 | 156.56, 134.44, 129.50, 129.15, 127.67, 126.81, 126.45, 123.83, 118.82, 106.92, 71.48, 55.57, 52.12, 18.60 | null | [(156.56, None, None), (134.44, None, None), (129.5, None, None), (129.15, None, None), (127.67, None, None), (126.81, None, None), (126.45, None, None), (123.83, None, None), (118.82, None, None), (106.92, None, None), (71.48, None, None), (55.57, None, None), (52.12, None, None), (18.6, None, None)] | 14 | 14 | 14 |
10.1039_c5cc09817c | COc1ccc(CC2CO2)cc1 | 4 | 4 | [0.15050707 0.64921878 0.30764197 0.68906256] | [0.14857395 0.70078131 0.48880279 0.71328126] | 1H NMR | 400 MHz | CDCl3 | 7.19-7.13 (m, 2H), 6.88-6.82 (m, 2H), 3.79 (s, 3H), 3.15-3.06 (m, 1H), 2.86 (dd, J = 14.6, 5.6 Hz, 1H), 2.80-2.70 (m, 2H), 2.52 (dd, J = 5.0, 2.7 Hz, 1H) | null | [('m', [], '2H', 7.19, 7.13), ('m', [], '2H', 6.88, 6.82), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 3.15, 3.06), ('dd', ['14.6Hz', '5.6Hz'], '1H', 2.86, 2.86), ('m', [], '2H', 2.8, 2.7), ('dd', ['5.0Hz', '2.7Hz'], '1H', 2.52, 2.52)] | 12 | 6 | 12 |
10.1039_c5cc09817c | COc1ccc(CC2CO2)cc1 | 4 | 4 | [0.15050707 0.64921878 0.30764197 0.68906256] | [0.14857395 0.70078131 0.48880279 0.71328126] | 13C NMR | 101 MHz | CDCl3 | 158.43, 129.99, 129.14, 113.95, 55.26, 52.61, 46.80, 37.82 | null | [(158.43, None, None), (129.99, None, None), (129.14, None, None), (113.95, None, None), (55.26, None, None), (52.61, None, None), (46.8, None, None), (37.82, None, None)] | 10 | 8 | 8 |
10.1039_c5cc09817c | c1ccc(N(CC2CO2)c2ccccc2)cc1 | 4 | 5 | [0.1516117 0.79257818 0.28803461 0.87968753] | [0.14802163 0.08964844 0.85001971 0.17480471] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.23 (m, 4H), 7.04 (d, J = 7.7 Hz, 4H), 6.97 (t, J = 7.3 Hz, 2H), 3.96 (dd, J = 15.8, 3.8 Hz, 1H), 3.86 (dd, J = 15.8, 4.8 Hz, 1H), 3.23 (td, J = 7.1, 4.0 Hz, 1H), 2.80-2.75 (m, 1H), 2.56 (dd, J = 4.9, 2.7 Hz, 1H) | null | [('m', [], '4H', 7.31, 7.23), ('d', ['7.7Hz'], '4H', 7.04, 7.04), ('t', ['7.3Hz'], '2H', 6.97, 6.97), ('dd', ['15.8Hz', '3.8Hz'], '1H', 3.96, 3.96), ('dd', ['15.8Hz', '4.8Hz'], '1H', 3.86, 3.86), ('td', ['7.1Hz', '4.0Hz'], '1H', 3.23, 3.23), ('m', [], '1H', 2.8, 2.75), ('dd', ['4.9Hz', '2.7Hz'], '1H', 2.56, 2.56)] | 15 | 6 | 15 |
10.1039_c5cc09817c | c1ccc(N(CC2CO2)c2ccccc2)cc1 | 4 | 5 | [0.1516117 0.79257818 0.28803461 0.87968753] | [0.14802163 0.08964844 0.85001971 0.17480471] | 13C NMR | 101 MHz | CDCl3 | 147.95, 129.37, 121.72, 121.02, 53.87, 50.37, 46.01 | null | [(147.95, None, None), (129.37, None, None), (121.72, None, None), (121.02, None, None), (53.87, None, None), (50.37, None, None), (46.01, None, None)] | 15 | 7 | 7 |
10.1039_c5cc09817c | Brc1ccccc1SCC1CO1 | 5 | 5 | [0.15133554 0.20703127 0.28831078 0.26093751] | [0.14857395 0.27539064 0.59263881 0.28750001] | 1H NMR | 400 MHz | CDCl3 | 7.57 (dd, J = 8.0, 1.0 Hz, 1H), 7.41 (dd, J = 7.9, 1.4 Hz, 1H), 7.31-7.27 (m, 1H), 7.08 (td, J = 7.9, 1.6 Hz, 1H), 3.24-3.16 (m, 2H), 3.06-2.97 (m, 1H), 2.80 (t, J = 4.3 Hz, 1H), 2.58 (dd, J = 4.9, 2.4 Hz, 1H) | null | [('dd', ['8.0Hz', '1.0Hz'], '1H', 7.57, 7.57), ('dd', ['7.9Hz', '1.4Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.31, 7.27), ('td', ['7.9Hz', '1.6Hz'], '1H', 7.08, 7.08), ('m', [], '2H', 3.24, 3.16), ('m', [], '1H', 3.06, 2.97), ('t', ['4.3Hz'], '1H', 2.8, 2.8), ('dd', ['4.9Hz', '2.4Hz'], '1H', 2.58, 2.58)] | 9 | 7 | 9 |
10.1039_c5cc09817c | Brc1ccccc1SCC1CO1 | 5 | 5 | [0.15133554 0.20703127 0.28831078 0.26093751] | [0.14857395 0.27539064 0.59263881 0.28750001] | 13C NMR | 101 MHz | CDCl3 | 136.64, 133.19, 129.78, 127.88, 127.56, 124.70, 50.59, 47.27, 35.70 | null | [(136.64, None, None), (133.19, None, None), (129.78, None, None), (127.88, None, None), (127.56, None, None), (124.7, None, None), (50.59, None, None), (47.27, None, None), (35.7, None, None)] | 9 | 9 | 9 |
10.1039_c5cc09817c | Clc1ccc(OCC2CO2)c(Br)c1 | 5 | 5 | [0.15078323 0.38652347 0.31951684 0.43359379] | [0.1474693 0.46015626 0.84891508 0.54609379] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 2.5 Hz, 1H), 7.22 (dd, J = 8.8, 2.5 Hz, 1H), 6.86 (d, J = 8.8 Hz, 1H), 4.30 (dd, J = 11.3, 2.8 Hz, 1H), 4.02 (dd, J = 11.2, 5.3 Hz, 1H), 3.41-3.32 (m, 1H), 2.92 (t, J = 4.5 Hz, 1H), 2.84 (dd, J = 4.9, 2.6 Hz, 1H) | null | [('d', ['2.5Hz'], '1H', 7.54, 7.54), ('dd', ['8.8Hz', '2.5Hz'], '1H', 7.22, 7.22), ('d', ['8.8Hz'], '1H', 6.86, 6.86), ('dd', ['11.3Hz', '2.8Hz'], '1H', 4.3, 4.3), ('dd', ['11.2Hz', '5.3Hz'], '1H', 4.02, 4.02), ('m', [], '1H', 3.41, 3.32), ('t', ['4.5Hz'], '1H', 2.92, 2.92), ('dd', ['4.9Hz', '2.6Hz'], '1H', 2.84, 2.84)... | 8 | 6 | 8 |
10.1039_c5cc09817c | Clc1ccc(OCC2CO2)c(Br)c1 | 5 | 5 | [0.15078323 0.38652347 0.31951684 0.43359379] | [0.1474693 0.46015626 0.84891508 0.54609379] | 13C NMR | 101 MHz | CDCl3 | 153.84, 132.97, 128.32, 126.80, 114.51, 112.97, 69.96, 49.97, 44.55 | null | [(153.84, None, None), (132.97, None, None), (128.32, None, None), (126.8, None, None), (114.51, None, None), (112.97, None, None), (69.96, None, None), (49.97, None, None), (44.55, None, None)] | 9 | 9 | 9 |
10.1039_c5cc09817c | O=C(OCc1ccccc1)N1CCC2(CC1)CO2 | 5 | 5 | [0.1529925 0.55468754 0.25517161 0.59921877] | [0.14981667 0.60820315 0.64234756 0.62070318] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.28 (m, 5H), 5.15 (s, 2H), 3.82 (s, 2H), 3.49 (ddd, J = 13.3, 9.7, 3.6 Hz, 2H), 2.70 (s, 2H), 1.83 (s, 2H), 1.45 (d, J = 12.6 Hz, 2H) | null | [('m', [], '5H', 7.4, 7.28), ('s', [], '2H', 5.15, 5.15), ('s', [], '2H', 3.82, 3.82), ('ddd', ['13.3Hz', '9.7Hz', '3.6Hz'], '2H', 3.49, 3.49), ('s', [], '2H', 2.7, 2.7), ('s', [], '2H', 1.83, 1.83), ('d', ['12.6Hz'], '2H', 1.45, 1.45)] | 17 | 7 | 17 |
10.1039_c5cc09817c | O=C(OCc1ccccc1)N1CCC2(CC1)CO2 | 5 | 5 | [0.1529925 0.55468754 0.25517161 0.59921877] | [0.14981667 0.60820315 0.64234756 0.62070318] | 13C NMR | 101 MHz | CDCl3 | 155.26, 136.72, 128.52, 128.05, 127.92, 67.24, 56.93, 53.74, 42.66, 32.89 | null | [(155.26, None, None), (136.72, None, None), (128.52, None, None), (128.05, None, None), (127.92, None, None), (67.24, None, None), (56.93, None, None), (53.74, None, None), (42.66, None, None), (32.89, None, None)] | 14 | 10 | 10 |
10.1039_c5cc09817c | CC1(CCc2ccc3c(c2)OCO3)CO1 | 5 | 5 | [0.15105939 0.70703132 0.31896452 0.76250003] | [0.15478754 0.77500006 0.6771437 0.78750001] | 1H NMR | 300 MHz | CDCl3 | 6.76-6.59 (m, 3H), 5.92 (s, 2H), 2.70-2.54 (m, 4H), 1.94-1.71 (m, 2H), 1.36 (s, 3H) | null | [('m', [], '3H', 6.76, 6.59), ('s', [], '2H', 5.92, 5.92), ('m', [], '4H', 2.7, 2.54), ('m', [], '2H', 1.94, 1.71), ('s', [], '3H', 1.36, 1.36)] | 14 | 8 | 14 |
10.1039_c5cc09817c | CC1(CCc2ccc3c(c2)OCO3)CO1 | 5 | 5 | [0.15105939 0.70703132 0.31896452 0.76250003] | [0.15478754 0.77500006 0.6771437 0.78750001] | 13C NMR | 75 MHz | CDCl3 | 147.61, 145.70, 135.43, 120.96, 108.73, 108.20, 100.80, 56.62, 53.92, 38.81, 31.18, 21.04 | null | [(147.61, None, None), (145.7, None, None), (135.43, None, None), (120.96, None, None), (108.73, None, None), (108.2, None, None), (100.8, None, None), (56.62, None, None), (53.92, None, None), (38.81, None, None), (31.18, None, None), (21.04, None, None)] | 12 | 12 | 12 |
10.1039_c5cc09817c | c1csc(CCOCC2CO2)c1 | 6 | 6 | [0.1502309 0.08920899 0.32144995 0.13925782] | [0.14802163 0.16328126 0.84946742 0.25000002] | 1H NMR | 400 MHz | CDCl3 | 7.14 (dd, J = 5.1, 1.2 Hz, 1H), 6.92 (dt, J = 8.2, 4.1 Hz, 1H), 6.87-6.83 (m, 1H), 3.82-3.66 (m, 3H), 3.42 (dt, J = 11.2, 5.6 Hz, 1H), 3.19-3.14 (m, 1H), 3.11 (t, J = 6.8 Hz, 2H), 2.82-2.77 (m, 1H), 2.62 (dd, J = 5.0, 2.7 Hz, 1H) | null | [('dd', ['5.1Hz', '1.2Hz'], '1H', 7.14, 7.14), ('dt', ['8.2Hz', '4.1Hz'], '1H', 6.92, 6.92), ('m', [], '1H', 6.87, 6.83), ('m', [], '3H', 3.82, 3.66), ('dt', ['11.2Hz', '5.6Hz'], '1H', 3.42, 3.42), ('m', [], '1H', 3.19, 3.14), ('t', ['6.8Hz'], '2H', 3.11, 3.11), ('m', [], '1H', 2.82, 2.77), ('dd', ['5.0Hz', '2.7Hz'], '... | 12 | 8 | 12 |
10.1039_c5cc09817c | c1csc(CCOCC2CO2)c1 | 6 | 6 | [0.1502309 0.08920899 0.32144995 0.13925782] | [0.14802163 0.16328126 0.84946742 0.25000002] | 13C NMR | 101 MHz | CDCl3 | 141.06, 126.70, 125.18, 123.69, 72.01, 71.56, 50.81, 44.27, 30.45 | null | [(141.06, None, None), (126.7, None, None), (125.18, None, None), (123.69, None, None), (72.01, None, None), (71.56, None, None), (50.81, None, None), (44.27, None, None), (30.45, None, None)] | 9 | 9 | 9 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COc2ccccc2)OC1(C)C | 7 | 7 | [0.15105939 0.19433596 0.34823744 0.25019532] | [0.14926434 0.26367189 0.65781252 0.27695315] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.21 (m, 2H), 6.98-6.83 (m, 3H), 3.99-3.89 (m, 2H), 3.88-3.73 (m, 1H), 2.75 (br, 1H), 1.87-1.59 (m, 2H), 1.24 (s, 12H), 0.99-0.85 (m, 2H) | null | [('m', [], '2H', 7.32, 7.21), ('m', [], '3H', 6.98, 6.83), ('m', [], '2H', 3.99, 3.89), ('m', [], '1H', 3.88, 3.73), ('br', [], '1H', 2.75, 2.75), ('m', [], '2H', 1.87, 1.59), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 0.99, 0.85)] | 25 | 9 | 25 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COc2ccccc2)OC1(C)C | 7 | 7 | [0.15105939 0.19433596 0.34823744 0.25019532] | [0.14926434 0.26367189 0.65781252 0.27695315] | 13C NMR | 101 MHz | CDCl3 | 158.70, 129.42, 120.87, 114.54, 83.19, 71.83, 71.52, 27.61, 24.79, 7.06 | null | [(158.7, None, None), (129.42, None, None), (120.87, None, None), (114.54, None, None), (83.19, None, None), (71.83, None, None), (71.52, None, None), (27.61, None, None), (24.79, None, None), (7.06, None, None)] | 16 | 10 | 10 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2ccc(OC)cc2)O)OC1(C)C | 7 | 7 | [0.15036899 0.37851565 0.38993757 0.43789064] | [0.14802163 0.46679691 0.84836274 0.53476565] | 1H NMR | 400 MHz | CDCl3 | 6.81-6.68 (m, 4H), 3.88-3.80 (m, 2H), 3.76-3.70 (m, 1H), 3.68 (s, 3H), 2.40 (br, 1H), 1.75-1.50 (m, 2H), 1.25 (s, 12H), 0.94-0.75 (m, 2H) | null | [('m', [], '4H', 6.81, 6.68), ('m', [], '2H', 3.88, 3.8), ('m', [], '1H', 3.76, 3.7), ('s', [], '3H', 3.68, 3.68), ('br', [], '1H', 2.4, 2.4), ('m', [], '2H', 1.75, 1.5), ('s', [], '12H', 1.25, 1.25), ('m', [], '2H', 0.94, 0.75)] | 27 | 9 | 27 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2ccc(OC)cc2)O)OC1(C)C | 7 | 7 | [0.15036899 0.37851565 0.38993757 0.43789064] | [0.14802163 0.46679691 0.84836274 0.53476565] | 13C NMR | 75 MHz | CDCl3 | 154.07, 152.99, 115.64, 114.73, 83.34, 72.78, 71.79, 55.81, 27.66, 24.91, 7.17 | null | [(154.07, None, None), (152.99, None, None), (115.64, None, None), (114.73, None, None), (83.34, None, None), (72.78, None, None), (71.79, None, None), (55.81, None, None), (27.66, None, None), (24.91, None, None), (7.17, None, None)] | 17 | 11 | 11 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2cc(OC)ccc2)O)OC1(C)C | 7 | 7 | [0.1502309 0.5621094 0.3479613 0.64414068] | [0.14802163 0.67031251 0.84725811 0.75781257] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.07 (m, 1H), 6.61-6.35 (m, 3H), 4.00-3.89 (m, 2H), 3.89-3.80 (m, 1H), 3.78 (s, 3H), 2.57 (br, 1H), 1.86-1.56 (m, 2H), 1.25 (s, 12H), 1.03-0.84 (m, 2H) | null | [('m', [], '1H', 7.23, 7.07), ('m', [], '3H', 6.61, 6.35), ('m', [], '2H', 4.0, 3.89), ('m', [], '1H', 3.89, 3.8), ('s', [], '3H', 3.78, 3.78), ('br', [], '1H', 2.57, 2.57), ('m', [], '2H', 1.86, 1.56), ('s', [], '12H', 1.25, 1.25), ('m', [], '2H', 1.03, 0.84)] | 27 | 11 | 27 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2cc(OC)ccc2)O)OC1(C)C | 7 | 7 | [0.1502309 0.5621094 0.3479613 0.64414068] | [0.14802163 0.67031251 0.84725811 0.75781257] | 13C NMR | 101 MHz | CDCl3 | 160.92, 160.07, 130.00, 106.78, 106.73, 101.16, 83.39, 72.05, 71.73, 55.38, 27.68, 24.92, 7.28 | null | [(160.92, None, None), (160.07, None, None), (130.0, None, None), (106.78, None, None), (106.73, None, None), (101.16, None, None), (83.39, None, None), (72.05, None, None), (71.73, None, None), (55.38, None, None), (27.68, None, None), (24.92, None, None), (7.28, None, None)] | 17 | 13 | 13 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2ccc(Cl)cc2)O)OC1(C)C | 7 | 7 | [0.15174978 0.76718756 0.38275741 0.82812507] | [0.14802163 0.83750006 0.85057205 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.19 (m, 2H), 6.86-6.79 (m, 2H), 3.98-3.88 (m, 2H), 3.86-3.77 (m, 1H), 2.45 (br, 1H), 1.83-1.57 (m, 2H), 1.25 (s, 12H), 1.01-0.86 (m, 2H) | null | [('m', [], '2H', 7.25, 7.19), ('m', [], '2H', 6.86, 6.79), ('m', [], '2H', 3.98, 3.88), ('m', [], '1H', 3.86, 3.77), ('br', [], '1H', 2.45, 2.45), ('m', [], '2H', 1.83, 1.57), ('s', [], '12H', 1.25, 1.25), ('m', [], '2H', 1.01, 0.86)] | 24 | 8 | 24 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2ccc(Cl)cc2)O)OC1(C)C | 7 | 7 | [0.15174978 0.76718756 0.38275741 0.82812507] | [0.14802163 0.83750006 0.85057205 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 157.46, 129.43, 125.91, 115.95, 83.44, 72.36, 71.68, 27.68, 24.92, 7.20 | null | [(157.46, None, None), (129.43, None, None), (125.91, None, None), (115.95, None, None), (83.44, None, None), (72.36, None, None), (71.68, None, None), (27.68, None, None), (24.92, None, None), (7.2, None, None)] | 16 | 10 | 10 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2c(F)cccc2)O)OC1(C)C | 8 | 8 | [0.15050707 0.14921876 0.34768513 0.20976564] | [0.14912627 0.21914064 0.73900352 0.23164063] | 1H NMR | 400 MHz | CDCl3 | 7.14-7.00 (m, 2H), 6.99-6.84 (m, 2H), 4.20-3.68 (m, 3H), 2.61 (br, 1H), 1.85-1.57 (m, 2H), 1.25 (s, 12H), 1.03-0.84 (m, 2H) | null | [('m', [], '2H', 7.14, 7.0), ('m', [], '2H', 6.99, 6.84), ('m', [], '3H', 4.2, 3.68), ('br', [], '1H', 2.61, 2.61), ('m', [], '2H', 1.85, 1.57), ('s', [], '12H', 1.25, 1.25), ('m', [], '2H', 1.03, 0.84)] | 24 | 10 | 24 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2c(F)cccc2)O)OC1(C)C | 8 | 8 | [0.15050707 0.14921876 0.34768513 0.20976564] | [0.14912627 0.21914064 0.73900352 0.23164063] | 19F NMR | 376 MHz | CDCl3 | -134.26--134.55 (m) | null | [([-134.26, -134.55], 'm', None)] | 1 | 1 | 1 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2c(F)cccc2)O)OC1(C)C | 8 | 8 | [0.15050707 0.14921876 0.34768513 0.20976564] | [0.14912627 0.21914064 0.73900352 0.23164063] | 13C NMR | 101 MHz | CDCl3 | 152.90 (d, J = 245.6 Hz), 146.94 (d, J = 10.6 Hz), 124.41 (d, J = 3.9 Hz), 121.56 (d, J = 6.9 Hz), 116.35 (d, J = 18.2 Hz), 115.41 (d, J = 1.6 Hz), 83.38, 73.58, 71.62, 27.50, 24.91, 7.12 | null | [(152.9, 'd', 245.6), (146.94, 'd', 10.6), (124.41, 'd', 3.9), (121.56, 'd', 6.9), (116.35, 'd', 18.2), (115.41, 'd', 1.6), (83.38, None, None), (73.58, None, None), (71.62, None, None), (27.5, None, None), (24.91, None, None), (7.12, None, None)] | 16 | 12 | 12 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2ccc(I)cc2)O)OC1(C)C | 8 | 8 | [0.15188787 0.35273438 0.37171102 0.41406254] | [0.15133554 0.42343752 0.7246432 0.43593751] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.49 (m, 2H), 6.74-6.62 (m, 2H), 3.99-3.86 (m, 2H), 3.86-3.76 (m, 1H), 2.58 (br, 1H), 1.80-1.58 (m, 2H), 1.25 (s, 12H), 1.01-0.81 (m, 2H) | null | [('m', [], '2H', 7.58, 7.49), ('m', [], '2H', 6.74, 6.62), ('m', [], '2H', 3.99, 3.86), ('m', [], '1H', 3.86, 3.76), ('br', [], '1H', 2.58, 2.58), ('m', [], '2H', 1.8, 1.58), ('s', [], '12H', 1.25, 1.25), ('m', [], '2H', 1.01, 0.81)] | 24 | 8 | 24 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2ccc(I)cc2)O)OC1(C)C | 8 | 8 | [0.15188787 0.35273438 0.37171102 0.41406254] | [0.15133554 0.42343752 0.7246432 0.43593751] | 13C NMR | 101 MHz | CDCl3 | 158.72, 138.31, 117.07, 83.42, 83.12, 72.14, 71.61, 27.67, 24.92, 7.15 | null | [(158.72, None, None), (138.31, None, None), (117.07, None, None), (83.42, None, None), (83.12, None, None), (72.14, None, None), (71.61, None, None), (27.67, None, None), (24.92, None, None), (7.15, None, None)] | 16 | 10 | 10 |
10.1039_c5cc09817c | COC(=O)c1ccc(OCC(CCB2OC(C)(C)C(C)(C)O2)O)cc1 | 8 | 8 | [0.1529925 0.53828129 0.42473371 0.59765629] | [0.14857395 0.61015628 0.81964214 0.71328126] | 1H NMR | 300 MHz | CDCl3 | 7.98 (d, J = 8.8 Hz, 2H), 6.92 (d, J = 8.8 Hz, 2H), 4.08-3.91 (m, 3H), 3.89 (s, 3H), 1.79-1.63 (m, 2H), 1.26 (s, 12H), 0.95 (t, J = 7.6 Hz, 2H) | null | [('d', ['8.8Hz'], '2H', 7.98, 7.98), ('d', ['8.8Hz'], '2H', 6.92, 6.92), ('m', [], '3H', 4.08, 3.91), ('s', [], '3H', 3.89, 3.89), ('m', [], '2H', 1.79, 1.63), ('s', [], '12H', 1.26, 1.26), ('t', ['7.6Hz'], '2H', 0.95, 0.95)] | 27 | 9 | 26 |
10.1039_c5cc09817c | COC(=O)c1ccc(OCC(CCB2OC(C)(C)C(C)(C)O2)O)cc1 | 8 | 8 | [0.1529925 0.53828129 0.42473371 0.59765629] | [0.14857395 0.61015628 0.81964214 0.71328126] | 13C NMR | 101 MHz | CDCl3 | 166.96, 162.61, 131.72, 122.94, 114.28, 83.48, 72.19, 71.64, 52.01, 27.70, 24.94, 7.20 | null | [(166.96, None, None), (162.61, None, None), (131.72, None, None), (122.94, None, None), (114.28, None, None), (83.48, None, None), (72.19, None, None), (71.64, None, None), (52.01, None, None), (27.7, None, None), (24.94, None, None), (7.2, None, None)] | 18 | 12 | 12 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2c(-c3ccccc3)cccc2)O)OC1(C)C | 8 | 8 | [0.15105939 0.72265632 0.3479613 0.78359376] | [0.14802163 0.81171879 0.84946742 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.47 (m, 2H), 7.43-7.36 (m, 2H), 7.35-7.26 (m, 3H), 7.07-7.02 (m, 1H), 6.99-6.93 (m, 1H), 4.01-3.90 (m, 1H), 3.89-3.75 (m, 2H), 2.24 (br, 1H), 1.70-1.51 (m, 2H), 1.23 (s, 12H), 0.94-0.69 (m, 2H) | null | [('m', [], '2H', 7.54, 7.47), ('m', [], '2H', 7.43, 7.36), ('m', [], '3H', 7.35, 7.26), ('m', [], '1H', 7.07, 7.02), ('m', [], '1H', 6.99, 6.93), ('m', [], '1H', 4.01, 3.9), ('m', [], '2H', 3.89, 3.75), ('br', [], '1H', 2.24, 2.24), ('m', [], '2H', 1.7, 1.51), ('s', [], '12H', 1.23, 1.23), ('m', [], '2H', 0.94, 0.69)] | 29 | 13 | 29 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COc2c(-c3ccccc3)cccc2)O)OC1(C)C | 8 | 8 | [0.15105939 0.72265632 0.3479613 0.78359376] | [0.14802163 0.81171879 0.84946742 0.89765629] | 13C NMR | 101 MHz | CDCl3 | 155.60, 138.54, 131.44, 130.98, 129.56, 128.77, 128.16, 127.08, 121.55, 113.24, 83.29, 72.80, 71.65, 27.47, 24.92, 7.23 | null | [(155.6, None, None), (138.54, None, None), (131.44, None, None), (130.98, None, None), (129.56, None, None), (128.77, None, None), (128.16, None, None), (127.08, None, None), (121.55, None, None), (113.24, None, None), (83.29, None, None), (72.8, None, None), (71.65, None, None), (27.47, None, None), (24.92, None, Non... | 22 | 16 | 16 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COc2ccc(Cl)cc2Br)OC1(C)C | 9 | 9 | [0.15133554 0.11191407 0.38275741 0.17207032] | [0.1474693 0.18281251 0.84836274 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.45 (m, 1H), 7.25-7.17 (m, 1H), 6.81 (d, J = 8.8 Hz, 1H), 4.03-3.94 (m, 2H), 3.93-3.81 (m, 1H), 2.68 (br, 1H), 1.88-1.63 (m, 2H), 1.26 (s, 12H), 1.06-0.85 (m, 2H) | null | [('m', [], '1H', 7.58, 7.45), ('m', [], '1H', 7.25, 7.17), ('d', ['8.8Hz'], '1H', 6.81, 6.81), ('m', [], '2H', 4.03, 3.94), ('m', [], '1H', 3.93, 3.81), ('br', [], '1H', 2.68, 2.68), ('m', [], '2H', 1.88, 1.63), ('s', [], '12H', 1.26, 1.26), ('m', [], '2H', 1.06, 0.85)] | 23 | 9 | 23 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COc2ccc(Cl)cc2Br)OC1(C)C | 9 | 9 | [0.15133554 0.11191407 0.38275741 0.17207032] | [0.1474693 0.18281251 0.84836274 0.28789064] | 13C NMR | 101 MHz | CDCl3 | 154.04, 132.87, 128.42, 126.50, 114.29, 112.97, 83.40, 73.64, 71.50, 27.50, 24.92, 7.26 | null | [(154.04, None, None), (132.87, None, None), (128.42, None, None), (126.5, None, None), (114.29, None, None), (112.97, None, None), (83.4, None, None), (73.64, None, None), (71.5, None, None), (27.5, None, None), (24.92, None, None), (7.26, None, None)] | 16 | 12 | 12 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COCc2ccccc2)O)OC1(C)C | 9 | 9 | [0.15119747 0.29843752 0.36784479 0.33750002] | [0.1550637 0.34941409 0.68432387 0.36191408] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.27 (m, 5H), 4.61-4.50 (m, 2H), 3.86-3.63 (m, 1H), 3.53-3.45 (m, 1H), 3.43-3.28 (m, 1H), 2.42 (br, 1H), 1.66-1.51 (m, 2H), 1.24 (s, 12H), 0.93-0.80 (m, 2H) | null | [('m', [], '5H', 7.39, 7.27), ('m', [], '2H', 4.61, 4.5), ('m', [], '1H', 3.86, 3.63), ('m', [], '1H', 3.53, 3.45), ('m', [], '1H', 3.43, 3.28), ('br', [], '1H', 2.42, 2.42), ('m', [], '2H', 1.66, 1.51), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 0.93, 0.8)] | 27 | 10 | 27 |
10.1039_c5cc09817c | CC1(C)OB(CCC(COCc2ccccc2)O)OC1(C)C | 9 | 9 | [0.15119747 0.29843752 0.36784479 0.33750002] | [0.1550637 0.34941409 0.68432387 0.36191408] | 13C NMR | 101 MHz | CDCl3 | 138.20, 128.51, 127.82, 127.79, 83.23, 74.46, 73.38, 72.05, 27.64, 24.89, 7.25 | null | [(138.2, None, None), (128.51, None, None), (127.82, None, None), (127.79, None, None), (83.23, None, None), (74.46, None, None), (73.38, None, None), (72.05, None, None), (27.64, None, None), (24.89, None, None), (7.25, None, None)] | 17 | 11 | 11 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COc2ccc3ccccc3c2)OC1(C)C | 9 | 9 | [0.15105939 0.46484379 0.39021374 0.52109377] | [0.14967859 0.53437504 0.758887 0.54687504] | 1H NMR | 400 MHz | CDCl3 | 7.77-7.67 (m, 3H), 7.45-7.39 (m, 1H), 7.35-7.30 (m, 1H), 7.16 (dd, J = 8.9, 2.5 Hz, 1H), 7.12 (d, J = 2.5 Hz, 1H), 4.11-3.94 (m, 3H), 2.46 (br, 1H), 1.87-1.65 (m, 2H), 1.25 (s, 12H), 1.03-0.90 (m, 2H) | null | [('m', [], '3H', 7.77, 7.67), ('m', [], '1H', 7.45, 7.39), ('m', [], '1H', 7.35, 7.3), ('dd', ['8.9Hz', '2.5Hz'], '1H', 7.16, 7.16), ('d', ['2.5Hz'], '1H', 7.12, 7.12), ('m', [], '3H', 4.11, 3.94), ('br', [], '1H', 2.46, 2.46), ('m', [], '2H', 1.87, 1.65), ('s', [], '12H', 1.25, 1.25), ('m', [], '2H', 1.03, 0.9)] | 27 | 13 | 27 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COc2ccc3ccccc3c2)OC1(C)C | 9 | 9 | [0.15105939 0.46484379 0.39021374 0.52109377] | [0.14967859 0.53437504 0.758887 0.54687504] | 13C NMR | 75 MHz | CDCl3 | 156.77, 134.60, 129.51, 129.16, 127.74, 126.87, 126.48, 123.79, 118.94, 106.93, 83.39, 72.08, 71.74, 27.78, 24.93, 7.11 | null | [(156.77, None, None), (134.6, None, None), (129.51, None, None), (129.16, None, None), (127.74, None, None), (126.87, None, None), (126.48, None, None), (123.79, None, None), (118.94, None, None), (106.93, None, None), (83.39, None, None), (72.08, None, None), (71.74, None, None), (27.78, None, None), (24.93, None, No... | 20 | 16 | 16 |
10.1039_c5cc09817c | CC1(C)OB(CCC(Cc2ccc(OC)cc2)O)OC1(C)C | 9 | 9 | [0.1502309 0.6667969 0.36784479 0.70976565] | [0.14802163 0.73750004 0.84946742 0.82578131] | 1H NMR | 400 MHz | CDCl3 | 7.17-7.08 (m, 2H), 6.88-6.79 (m, 2H), 3.78 (s, 3H), 3.76-3.66 (m, 1H), 2.80-2.68 (m, 1H), 2.68-2.56 (m, 1H), 1.74-1.63 (m, 1H), 1.60-1.53 (m, 1H), 1.24 (s, 12H), 0.95-0.85 (m, 2H) | null | [('m', [], '2H', 7.17, 7.08), ('m', [], '2H', 6.88, 6.79), ('s', [], '3H', 3.78, 3.78), ('m', [], '1H', 3.76, 3.66), ('m', [], '1H', 2.8, 2.68), ('m', [], '1H', 2.68, 2.56), ('m', [], '1H', 1.74, 1.63), ('m', [], '1H', 1.6, 1.53), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 0.95, 0.85)] | 27 | 9 | 26 |
10.1039_c5cc09817c | CC1(C)OB(CCC(Cc2ccc(OC)cc2)O)OC1(C)C | 9 | 9 | [0.1502309 0.6667969 0.36784479 0.70976565] | [0.14802163 0.73750004 0.84946742 0.82578131] | 13C NMR | 75 MHz | CDCl3 | 158.27, 131.03, 130.45, 114.02, 83.33, 74.62, 55.40, 42.94, 31.00, 24.95 | null | [(158.27, None, None), (131.03, None, None), (130.45, None, None), (114.02, None, None), (83.33, None, None), (74.62, None, None), (55.4, None, None), (42.94, None, None), (31.0, None, None), (24.95, None, None)] | 17 | 11 | 10 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COCCc2cccs2)OC1(C)C | 9 | 10 | [0.15119747 0.83828126 0.38551901 0.89140628] | [0.1474693 0.10791017 0.84781045 0.1944336 ] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.05 (m, 1H), 6.99-6.87 (m, 1H), 6.86-6.77 (m, 1H), 3.78-3.62 (m, 3H), 3.56-3.43 (m, 1H), 3.32 (dd, J = 9.5, 7.6 Hz, 1H), 3.20-3.01 (m, 2H), 2.35 (br, 1H), 1.69-1.47 (m, 2H), 1.24 (s, 12H), 0.96-0.77 (m, 2H) | null | [('m', [], '1H', 7.21, 7.05), ('m', [], '1H', 6.99, 6.87), ('m', [], '1H', 6.86, 6.77), ('m', [], '3H', 3.78, 3.62), ('m', [], '1H', 3.56, 3.43), ('dd', ['9.5Hz', '7.6Hz'], '1H', 3.32, 3.32), ('m', [], '2H', 3.2, 3.01), ('br', [], '1H', 2.35, 2.35), ('m', [], '2H', 1.69, 1.47), ('s', [], '12H', 1.24, 1.24), ('m', [], '... | 27 | 11 | 27 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)COCCc2cccs2)OC1(C)C | 9 | 10 | [0.15119747 0.83828126 0.38551901 0.89140628] | [0.1474693 0.10791017 0.84781045 0.1944336 ] | 13C NMR | 101 MHz | CDCl3 | 141.30, 126.77, 125.25, 123.83, 83.24, 75.11, 71.95, 71.83, 30.52, 27.55, 24.90, 7.06 | null | [(141.3, None, None), (126.77, None, None), (125.25, None, None), (123.83, None, None), (83.24, None, None), (75.11, None, None), (71.95, None, None), (71.83, None, None), (30.52, None, None), (27.55, None, None), (24.9, None, None), (7.06, None, None)] | 16 | 12 | 12 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)CN(c2ccccc2)c2ccccc2)OC1(C)C | 10 | 10 | [0.15105939 0.23691408 0.34768513 0.32363283] | [0.1502309 0.33046876 0.72850942 0.34296876] | 1H NMR | 400 MHz | CDCl3 | 7.30-7.22 (m, 4H), 7.07 (d, J = 7.7 Hz, 4H), 6.97 (t, J = 7.3 Hz, 2H), 3.92-3.78 (m, 2H), 3.69-3.60 (m, 1H), 1.76-1.52 (m, 2H), 1.24 (s, 12H), 0.90 (t, J = 7.6 Hz, 2H) | null | [('m', [], '4H', 7.3, 7.22), ('d', ['7.7Hz'], '4H', 7.07, 7.07), ('t', ['7.3Hz'], '2H', 6.97, 6.97), ('m', [], '2H', 3.92, 3.78), ('m', [], '1H', 3.69, 3.6), ('m', [], '2H', 1.76, 1.52), ('s', [], '12H', 1.24, 1.24), ('t', ['7.6Hz'], '2H', 0.9, 0.9)] | 30 | 9 | 29 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)CN(c2ccccc2)c2ccccc2)OC1(C)C | 10 | 10 | [0.15105939 0.23691408 0.34768513 0.32363283] | [0.1502309 0.33046876 0.72850942 0.34296876] | 13C NMR | 75 MHz | CDCl3 | 148.64, 129.43, 121.83, 121.54, 83.34, 70.57, 58.98, 28.87, 24.94 | null | [(148.64, None, None), (129.43, None, None), (121.83, None, None), (121.54, None, None), (83.34, None, None), (70.57, None, None), (58.98, None, None), (28.87, None, None), (24.94, None, None)] | 22 | 10 | 9 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)CSc2ccccc2Br)OC1(C)C | 10 | 10 | [0.15105939 0.4636719 0.34768513 0.52460942] | [0.14912627 0.53476565 0.76772413 0.54726564] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.54 (m, 1H), 7.35-7.33 (m, 1H), 7.28-7.24 (m, 1H), 7.06-7.02 (m, 1H), 3.70 (tt, J = 8.1, 4.0 Hz, 1H), 3.12 (dd, J = 13.4, 4.0 Hz, 1H), 2.93 (dd, J = 13.4, 8.2 Hz, 1H), 1.83-1.60 (m, 2H), 1.23 (s, 12H), 0.91 (t, J = 7.6 Hz, 2H) | null | [('m', [], '1H', 7.56, 7.54), ('m', [], '1H', 7.35, 7.33), ('m', [], '1H', 7.28, 7.24), ('m', [], '1H', 7.06, 7.02), ('tt', ['8.1Hz', '4.0Hz'], '1H', 3.7, 3.7), ('dd', ['13.4Hz', '4.0Hz'], '1H', 3.12, 3.12), ('dd', ['13.4Hz', '8.2Hz'], '1H', 2.93, 2.93), ('m', [], '2H', 1.83, 1.6), ('s', [], '12H', 1.23, 1.23), ('t', [... | 24 | 10 | 23 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)CSc2ccccc2Br)OC1(C)C | 10 | 10 | [0.15105939 0.4636719 0.34768513 0.52460942] | [0.14912627 0.53476565 0.76772413 0.54726564] | 13C NMR | 101 MHz | CDCl3 | 137.33, 133.17, 129.14, 127.88, 127.10, 124.37, 83.37, 71.10, 40.87, 30.65, 24.90, 7.54 | null | [(137.33, None, None), (133.17, None, None), (129.14, None, None), (127.88, None, None), (127.1, None, None), (124.37, None, None), (83.37, None, None), (71.1, None, None), (40.87, None, None), (30.65, None, None), (24.9, None, None), (7.54, None, None)] | 16 | 12 | 12 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)c2ccccc2)OC1(C)C | 10 | 10 | [0.15078323 0.68750007 0.30515654 0.74375006] | [0.1502309 0.75664065 0.66996359 0.76914068] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.31 (m, 3H), 7.30-7.23 (m, 2H), 4.64 (t, J = 6.4 Hz, 1H), 2.28 (br, 1H), 1.90-1.84 (m, 2H), 1.24 (s, 12H), 0.91-0.75 (m, 1H) | null | [('m', [], '3H', 7.37, 7.31), ('m', [], '2H', 7.3, 7.23), ('t', ['6.4Hz'], '1H', 4.64, 4.64), ('br', [], '1H', 2.28, 2.28), ('m', [], '2H', 1.9, 1.84), ('s', [], '12H', 1.24, 1.24), ('m', [], '1H', 0.91, 0.75)] | 23 | 8 | 22 |
10.1039_c5cc09817c | CC1(C)OB(CCC(O)c2ccccc2)OC1(C)C | 10 | 10 | [0.15078323 0.68750007 0.30515654 0.74375006] | [0.1502309 0.75664065 0.66996359 0.76914068] | 13C NMR | 75 MHz | CDCl3 | 144.84, 128.42, 127.39, 126.01, 83.36, 76.09, 33.63, 24.94 | null | [(144.84, None, None), (128.42, None, None), (127.39, None, None), (126.01, None, None), (83.36, None, None), (76.09, None, None), (33.63, None, None), (24.94, None, None)] | 15 | 9 | 8 |
10.1039_c5cc09817c | CC1(C)OB(CCC(C)(O)COc2ccc(OC)cc2)OC1(C)C | 11 | 11 | [0.15050707 0.09541016 0.3896614 0.15048829] | [0.14857395 0.16425782 0.84781045 0.24941408] | 1H NMR | 400 MHz | CDCl3 | 6.88-6.78 (m, 4H), 3.78-3.71 (m, 5H), 1.86-1.77 (m, 1H), 1.74-1.64 (m, 1H), 1.25 (s, 12H), 1.24 (s, 3H), 0.93-0.81 (m, 2H) | null | [('m', [], '4H', 6.88, 6.78), ('m', [], '5H', 3.78, 3.71), ('m', [], '1H', 1.86, 1.77), ('m', [], '1H', 1.74, 1.64), ('s', [], '12H', 1.25, 1.25), ('s', [], '3H', 1.24, 1.24), ('m', [], '2H', 0.93, 0.81)] | 29 | 9 | 28 |
10.1039_c5cc09817c | CC1(C)OB(CCC(C)(O)COc2ccc(OC)cc2)OC1(C)C | 11 | 11 | [0.15050707 0.09541016 0.3896614 0.15048829] | [0.14857395 0.16425782 0.84781045 0.24941408] | 13C NMR | 101 MHz | CDCl3 | 154.06, 153.23, 115.67, 114.74, 83.34, 75.56, 72.40, 55.89, 32.97, 24.96, 23.56 | null | [(154.06, None, None), (153.23, None, None), (115.67, None, None), (114.74, None, None), (83.34, None, None), (75.56, None, None), (72.4, None, None), (55.89, None, None), (32.97, None, None), (24.96, None, None), (23.56, None, None)] | 18 | 12 | 11 |
10.1039_c5cc09817c | CC1(C)OB(CCC(C)(O)COc2ccc3ccccc3c2)OC1(C)C | 11 | 11 | [0.1516117 0.30078127 0.39021374 0.35312502] | [0.14691699 0.36835938 0.84836274 0.47851566] | 1H NMR | 400 MHz | CDCl3 | 7.79-7.69 (m, 3H), 7.46-7.41 (m, 1H), 7.36-7.31 (m, 1H), 7.18 (dd, J = 8.8, 2.5 Hz, 1H), 7.15-7.12 (m, 1H), 3.93 (q, J = 8.9 Hz, 2H), 1.93-1.83 (m, 1H), 1.80-1.71 (m, 1H), 1.32 (s, 3H), 1.26 (s, 12H), 0.99-0.86 (m, 2H) | null | [('m', [], '3H', 7.79, 7.69), ('m', [], '1H', 7.46, 7.41), ('m', [], '1H', 7.36, 7.31), ('dd', ['8.8Hz', '2.5Hz'], '1H', 7.18, 7.18), ('m', [], '1H', 7.15, 7.12), ('q', ['8.9Hz'], '2H', 3.93, 3.93), ('m', [], '1H', 1.93, 1.83), ('m', [], '1H', 1.8, 1.71), ('s', [], '3H', 1.32, 1.32), ('s', [], '12H', 1.26, 1.26), ('m',... | 29 | 13 | 28 |
10.1039_c5cc09817c | CC1(C)OB(CCC(C)(O)COc2ccc3ccccc3c2)OC1(C)C | 11 | 11 | [0.1516117 0.30078127 0.39021374 0.35312502] | [0.14691699 0.36835938 0.84836274 0.47851566] | 13C NMR | 75 MHz | CDCl3 | 156.95, 134.65, 129.49, 129.19, 127.77, 126.90, 126.51, 123.81, 119.05, 106.98, 83.39, 74.87, 72.39, 33.07, 24.97, 23.70 | null | [(156.95, None, None), (134.65, None, None), (129.49, None, None), (129.19, None, None), (127.77, None, None), (126.9, None, None), (126.51, None, None), (123.81, None, None), (119.05, None, None), (106.98, None, None), (83.39, None, None), (74.87, None, None), (72.39, None, None), (33.07, None, None), (24.97, None, No... | 21 | 17 | 16 |
10.1039_c5cc09817c | CC1(C)OB(CCC(CCc2cc3c(cc2)OCO3)(O)C)OC1(C)C | 11 | 11 | [0.15119747 0.72695314 0.38551901 0.78007815] | [0.14857395 0.79375003 0.84781045 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 6.77-6.66 (m, 2H), 6.65-6.51 (m, 1H), 6.06-5.70 (m, 2H), 2.77-2.43 (m, 2H), 1.75-1.58 (m, 4H), 1.26 (s, 12H), 1.19 (s, 3H), 0.92-0.78 (m, 2H) | null | [('m', [], '2H', 6.77, 6.66), ('m', [], '1H', 6.65, 6.51), ('m', [], '2H', 6.06, 5.7), ('m', [], '2H', 2.77, 2.43), ('m', [], '4H', 1.75, 1.58), ('s', [], '12H', 1.26, 1.26), ('s', [], '3H', 1.19, 1.19), ('m', [], '2H', 0.92, 0.78)] | 29 | 11 | 28 |
10.1039_c5cc09817c | CC1(C)OB(CCC(CCc2cc3c(cc2)OCO3)(O)C)OC1(C)C | 11 | 11 | [0.15119747 0.72695314 0.38551901 0.78007815] | [0.14857395 0.79375003 0.84781045 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 147.65, 145.59, 136.78, 121.06, 108.99, 108.28, 100.86, 83.38, 72.89, 44.09, 35.92, 30.29, 26.31, 24.95 | null | [(147.65, None, None), (145.59, None, None), (136.78, None, None), (121.06, None, None), (108.99, None, None), (108.28, None, None), (100.86, None, None), (83.38, None, None), (72.89, None, None), (44.09, None, None), (35.92, None, None), (30.29, None, None), (26.31, None, None), (24.95, None, None)] | 19 | 15 | 14 |
10.1039_c5cc09817c | CCCCC(CCB1OC(C)(C)C(C)(C)O1)NS(=O)(=O)c1ccc(C)cc1 | 12 | 12 | [0.15133554 0.09106446 0.29659558 0.13750001] | [0.14857395 0.14531251 0.84836274 0.25058596] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.72 (m, 2H), 7.34-7.21 (m, 2H), 4.81-4.49 (m, 1H), 3.31-3.01 (m, 1H), 2.42 (s, 3H), 1.54-1.05 (m, 20H), 0.82-0.72 (m, 3H), 0.71-0.55 (m, 2H) | null | [('m', [], '2H', 7.8, 7.72), ('m', [], '2H', 7.34, 7.21), ('m', [], '1H', 4.81, 4.49), ('m', [], '1H', 3.31, 3.01), ('s', [], '3H', 2.42, 2.42), ('m', [], '20H', 1.54, 1.05), ('m', [], '3H', 0.82, 0.72), ('m', [], '2H', 0.71, 0.55)] | 34 | 12 | 34 |
10.1039_c5cc09817c | CCCCC(CCB1OC(C)(C)C(C)(C)O1)NS(=O)(=O)c1ccc(C)cc1 | 12 | 12 | [0.15133554 0.09106446 0.29659558 0.13750001] | [0.14857395 0.14531251 0.84836274 0.25058596] | 13C NMR | 101 MHz | CDCl3 | 143.00, 138.62, 129.58, 127.17, 83.36, 55.56, 34.37, 28.70, 27.46, 24.86, 22.53, 13.99, 6.57 | null | [(143.0, None, None), (138.62, None, None), (129.58, None, None), (127.17, None, None), (83.36, None, None), (55.56, None, None), (34.37, None, None), (28.7, None, None), (27.46, None, None), (24.86, None, None), (22.53, None, None), (13.99, None, None), (6.57, None, None)] | 20 | 14 | 13 |
10.1039_c5cc09817c | CC1(C)OB(CC[C@H](COCc2ccccc2)O)OC1(C)C | 12 | 12 | [0.1529925 0.27714845 0.37171102 0.31972658] | [0.14912627 0.33027344 0.72574783 0.34316408] | 1H NMR | 400 MHz | CDCl3 | 7.38-7.27 (m, 5H), 4.55 (s, 2H), 3.84-3.67 (m, 1H), 3.53-3.43 (m, 1H), 3.35 (dd, J = 9.4, 7.6 Hz, 1H), 2.35 (br, 1H), 1.69-1.49 (m, 2H), 1.24 (s, 12H), 0.93-0.77 (m, 2H) | null | [('m', [], '5H', 7.38, 7.27), ('s', [], '2H', 4.55, 4.55), ('m', [], '1H', 3.84, 3.67), ('m', [], '1H', 3.53, 3.43), ('dd', ['9.4Hz', '7.6Hz'], '1H', 3.35, 3.35), ('br', [], '1H', 2.35, 2.35), ('m', [], '2H', 1.69, 1.49), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 0.93, 0.77)] | 27 | 10 | 27 |
10.1039_c5cc09817c | CC1(C)OB(CC[C@H](COCc2ccccc2)O)OC1(C)C | 12 | 12 | [0.1529925 0.27714845 0.37171102 0.31972658] | [0.14912627 0.33027344 0.72574783 0.34316408] | 13C NMR | 101 MHz | CDCl3 | 138.22, 128.5, 127.82, 127.79, 83.24, 74.48, 73.40, 72.07, 27.65, 24.89, 7.27 | null | [(138.22, None, None), (128.5, None, None), (127.82, None, None), (127.79, None, None), (83.24, None, None), (74.48, None, None), (73.4, None, None), (72.07, None, None), (27.65, None, None), (24.89, None, None), (7.27, None, None)] | 17 | 11 | 11 |
10.1039_c5cc09817c | OCC[C@H](O)COCc1ccccc1 | 12 | 12 | [0.15105939 0.46328126 0.35983617 0.50390629] | [0.1474693 0.5339844 0.84725811 0.62070318] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.27 (m, 5H), 4.55 (s, 2H), 4.13-3.98 (m, 1H), 3.88-3.72 (m, 2H), 3.49 (dd, J = 9.5, 3.6 Hz, 1H), 3.44-3.37 (m, 1H), 2.64 (br, 2H), 1.78-1.60 (m, 2H) | null | [('m', [], '5H', 7.39, 7.27), ('s', [], '2H', 4.55, 4.55), ('m', [], '1H', 4.13, 3.98), ('m', [], '2H', 3.88, 3.72), ('dd', ['9.5Hz', '3.6Hz'], '1H', 3.49, 3.49), ('m', [], '1H', 3.44, 3.37), ('br', [], '2H', 2.64, 2.64), ('m', [], '2H', 1.78, 1.6)] | 16 | 10 | 16 |
10.1039_c5cc09817c | OCC[C@H](O)COCc1ccccc1 | 12 | 12 | [0.15105939 0.46328126 0.35983617 0.50390629] | [0.1474693 0.5339844 0.84725811 0.62070318] | 13C NMR | 101 MHz | CDCl3 | 137.93, 128.61, 127.99, 127.91, 74.51, 73.52, 70.27, 61.00, 34.98 | null | [(137.93, None, None), (128.61, None, None), (127.99, None, None), (127.91, None, None), (74.51, None, None), (73.52, None, None), (70.27, None, None), (61.0, None, None), (34.98, None, None)] | 11 | 9 | 9 |
10.1039_c5cc09817c | OCCC(O)COCc1ccccc1 | 12 | 12 | [0.15147363 0.64921878 0.36011232 0.68906256] | [0.14857395 0.71953128 0.84781045 0.80546878] | 1H NMR | 400 MHz | CDCl3 | 7.39-7.27 (m, 5H), 4.55 (s, 2H), 4.12-3.98 (m, 1H), 3.89-3.73 (m, 2H), 3.49 (dd, J = 9.5, 3.6 Hz, 1H), 3.44-3.37 (m, 1H), 2.61 (br, 2H), 1.78-1.57 (m, 2H) | null | [('m', [], '5H', 7.39, 7.27), ('s', [], '2H', 4.55, 4.55), ('m', [], '1H', 4.12, 3.98), ('m', [], '2H', 3.89, 3.73), ('dd', ['9.5Hz', '3.6Hz'], '1H', 3.49, 3.49), ('m', [], '1H', 3.44, 3.37), ('br', [], '2H', 2.61, 2.61), ('m', [], '2H', 1.78, 1.57)] | 16 | 10 | 16 |
10.1039_c5cc09817c | OCCC(O)COCc1ccccc1 | 12 | 12 | [0.15147363 0.64921878 0.36011232 0.68906256] | [0.14857395 0.71953128 0.84781045 0.80546878] | 13C NMR | 101 MHz | CDCl3 | 137.93, 128.61, 127.98, 127.90, 74.52, 73.52, 70.24, 60.97, 34.99 | null | [(137.93, None, None), (128.61, None, None), (127.98, None, None), (127.9, None, None), (74.52, None, None), (73.52, None, None), (70.24, None, None), (60.97, None, None), (34.99, None, None)] | 11 | 9 | 9 |
10.1002_chem.201500210 | Cc1ccc(C(O)CNC(C)(C)C)cc1 | 4 | 4 | [0.11829045 0.12695313 0.28258273 0.18847658] | [0.11601563 0.31015627 0.88465084 0.41640627] | 1H NMR | 400 MHz | CDCl3 | 7.25 (d, J = 8.0 Hz, 2H), 7.14 (d, J = 8.0 Hz, 2H), 4.60 (dd, J = 8.8, 3.6 Hz, 1H), 2.80 (dd, J = 12.0, 3.6, 1H), 2.60 (dd, J = 12.0, 8.8 Hz, 1H), 2.34 (s, 3H), 1.08 (s, 9H) | null | [('d', ['8.0Hz'], '2H', 7.25, 7.25), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.6, 4.6), ('dd', "['12.0Hz', '3.6Hz']", '1H', 2.8, 2.8), ('dd', ['12.0Hz', '8.8Hz'], '1H', 2.6, 2.6), ('s', [], '3H', 2.34, 2.34), ('s', [], '9H', 1.08, 1.08)] | 21 | 8 | 19 |
10.1002_chem.201500210 | Cc1ccc(C(O)CNC(C)(C)C)cc1 | 4 | 4 | [0.11829045 0.12695313 0.28258273 0.18847658] | [0.11601563 0.31015627 0.88465084 0.41640627] | 13C NMR | 125 MHz | CDCl3 | 140.5 (C), 136.9(C), 129.0 (CH), 125.8 (CH), 72.1 (CH), 50.4 (C), 50.3 (CH2), 29.0 (CH3), 21.2 (CH3) | null | [(140.5, None, None), (136.9, None, None), (129.0, None, None), (125.8, None, None), (72.1, None, None), (50.4, None, None), (50.3, None, None), (29.0, None, None), (21.2, None, None)] | 13 | 9 | 9 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccccc1 | 4 | 4 | [0.11879597 0.43437503 0.26387869 0.49531255] | [0.11525736 0.53359377 0.87959569 0.60234378] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.40 (m, 4H), 7.26-7.30 (m, 1H), 4.65 (dd, J = 8.8, 3.6 Hz, 1H), 2.86 (dd, J = 11.6, 3.6 Hz, 1H), 2.63 (dd, J = 11.6, 8.8 Hz, 1H), 1.10 (s, 9H) | null | [('m', [], '4H', 7.4, 7.33), ('m', [], '1H', 7.3, 7.26), ('dd', ['8.8Hz', '3.6Hz'], '1H', 4.65, 4.65), ('dd', ['11.6Hz', '3.6Hz'], '1H', 2.86, 2.86), ('dd', ['11.6Hz', '8.8Hz'], '1H', 2.63, 2.63), ('s', [], '9H', 1.1, 1.1)] | 19 | 8 | 17 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccccc1 | 4 | 4 | [0.11879597 0.43437503 0.26387869 0.49531255] | [0.11525736 0.53359377 0.87959569 0.60234378] | 13C NMR | 125 MHz | CDCl3 | 143.4 (C), 128.4 (CH), 127.4, 125.9 (CH), 72.3 (CH), 50.4 (C), 50.4 (CH2), 29.1 (CH3) | null | [(143.4, None, None), (128.4, None, None), (127.4, None, None), (125.9, None, None), (72.3, None, None), (50.4, None, None), (50.4, None, None), (29.1, None, None)] | 12 | 8 | 8 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc2ccccc2c1 | 4 | 4 | [0.11879597 0.7414063 0.30482538 0.8039063 ] | [0.11475184 0.83906255 0.8826287 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.86 (m, 4H), 7.46-7.50 (m, 3H), 4.84 (dd, J = 8.0, 3.6 Hz, 1H), 2.97 (dd, J = 11.6, 3.6 Hz, 1H), 2.72 (dd, J = 11.6, 8.0 Hz, 1H), 1.12 (s, 9H) | null | [('m', [], '4H', 7.86, 7.82), ('m', [], '3H', 7.5, 7.46), ('dd', ['8.0Hz', '3.6Hz'], '1H', 4.84, 4.84), ('dd', ['11.6Hz', '3.6Hz'], '1H', 2.97, 2.97), ('dd', ['11.6Hz', '8.0Hz'], '1H', 2.72, 2.72), ('s', [], '9H', 1.12, 1.12)] | 21 | 12 | 19 |
10.1002_chem.201500210 | CC(C)(C)NCC(O)c1ccc2ccccc2c1 | 4 | 4 | [0.11879597 0.7414063 0.30482538 0.8039063 ] | [0.11475184 0.83906255 0.8826287 0.90781256] | 13C NMR | 125 MHz | CDCl3 | 140.7 (C), 133.4 (C), 133.0 (C), 128.1 (CH), 128.0 (CH), 127.8 (CH), 126.1 (CH), 125.8 (CH), 124.6 (CH), 124.1 (CH), 72.2 (CH), 50.7 (C), 50.2 (CH2), 29.1 (CH3) | null | [(140.7, None, None), (133.4, None, None), (133.0, None, None), (128.1, None, None), (128.0, None, None), (127.8, None, None), (126.1, None, None), (125.8, None, None), (124.6, None, None), (124.1, None, None), (72.2, None, None), (50.7, None, None), (50.2, None, None), (29.1, None, None)] | 16 | 14 | 14 |
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