Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccccc2)cccc3)C2CCCC2)cc1 | 16 | 16 | [0.1502309 0.13593751 0.32421155 0.22382813] | [0.14802163 0.23339846 0.85057205 0.31972658] | 1H NMR | 500 MHz | CDCl3 | 8.07 (d, 1H, J = 8.5 Hz), 7.97 (d, 1H, J = 8.5 Hz), 7.85 (d, 2H, J = 8.0 Hz), 7.75-7.30 (m, 9H), 3.85-3.79 (m, 1H), 2.51 (s, 3H), 2.47 (s, 3H), 1.54-1.26 (m, 8H) | null | [('d', ['8.5Hz'], '1H', 8.07, 8.07), ('d', ['8.5Hz'], '1H', 7.97, 7.97), ('d', ['8.0Hz'], '2H', 7.85, 7.85), ('m', [], '9H', 7.75, 7.3), ('m', [], '1H', 3.85, 3.79), ('s', [], '3H', 2.51, 2.51), ('s', [], '3H', 2.47, 2.47), ('m', [], '8H', 1.54, 1.26)] | 28 | 14 | 28 |
10.1002_adsc.201800341 | CS(=O)(=O)N(c1c(-c2ccccc2)c(C)c2c(cccc2)n1)C | 16 | 16 | [0.14967859 0.53828129 0.30267108 0.62343751] | [0.14912627 0.63476562 0.71967234 0.64960942] | 1H NMR | 500 MHz | CDCl3 | 8.05 (d, 1H, J = 8.5 Hz), 8.02 (d, 1H, J = 8.5 Hz), 7.75-7.72 (m, 1H), 7.63-7.60 (m, 1H), 7.50-7.48 (m, 2H), 7.43-7.39 (m, 3H), 3.29 (s, 3H), 2.92 (s, 3H), 2.50 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.05, 8.05), ('d', ['8.5Hz'], '1H', 8.02, 8.02), ('m', [], '1H', 7.75, 7.72), ('m', [], '1H', 7.63, 7.6), ('m', [], '2H', 7.5, 7.48), ('m', [], '3H', 7.43, 7.39), ('s', [], '3H', 3.29, 3.29), ('s', [], '3H', 2.92, 2.92), ('s', [], '3H', 2.5, 2.5)] | 18 | 10 | 18 |
10.1002_adsc.201800341 | O=S(=O)(c1ccc(Br)cc1)N(c1nc2c(c(C)c1-c1ccccc1)cccc2)C(C)C | 17 | 17 | [0.1502309 0.11347657 0.3032234 0.19765626] | [0.14802163 0.20957032 0.85057205 0.29628908] | 1H NMR | 500 MHz | CDCl3 | 8.07 (d, 1H, J = 8.5 Hz), 7.96-7.91 (m, 3H), 7.76-7.72 (m, 1H), 7.68-7.42 (m, 8H), 3.85-3.79 (m, 1H), 2.53 (s, 3H), 0.74 (d, 6H, J = 7.0 Hz) | null | [('d', ['8.5Hz'], '1H', 8.07, 8.07), ('m', [], '3H', 7.96, 7.91), ('m', [], '1H', 7.76, 7.72), ('m', [], '8H', 7.68, 7.42), ('m', [], '1H', 3.85, 3.79), ('s', [], '3H', 2.53, 2.53), ('d', ['7.0Hz'], '6H', 0.74, 0.74)] | 23 | 12 | 23 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2sccc2)cccc3)C)cc1 | 18 | 18 | [0.14995474 0.16337892 0.29659558 0.24218752] | [0.14802163 0.2574219 0.84725811 0.3433594 ] | 1H NMR | 500 MHz | CDCl3 | 8.04 (d, 1H, J = 8.5 Hz), 7.87 (d, 1H, J = 8.5 Hz), 7.80 (d, 2H, J = 8.0 Hz), 7.73-7.70 (m, 1H), 7.63-7.60 (m, 1H), 7.51 (dd, 1H, J1 = 4.5 Hz, J2 = 1.5 Hz), 7.33 (d, 2H, J = 8.0 Hz), 7.22-7.20 (m, 2H), 2.95 (s, 3H), 2.62 (s, 3H), 2.47 (s, 3H) | null | [('d', ['8.5Hz'], '1H', 8.04, 8.04), ('d', ['8.5Hz'], '1H', 7.87, 7.87), ('d', ['8.0Hz'], '2H', 7.8, 7.8), ('m', [], '1H', 7.73, 7.7), ('m', [], '1H', 7.63, 7.6), ('dd', "['4.5Hz', '1.5Hz']", '1H', 7.51, 7.51), ('d', ['8.0Hz'], '2H', 7.33, 7.33), ('m', [], '2H', 7.22, 7.2), ('s', [], '3H', 2.95, 2.95), ('s', [], '3H', ... | 20 | 12 | 20 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccccc2)cc(F)cc3)C)cc1 | 18 | 18 | [0.15105939 0.61015628 0.32945857 0.69453129] | [0.14802163 0.70625004 0.84725811 0.79296882] | 19F NMR | 470 MHz | CDCl3 | -110.70 (s) | null | [(-110.7, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2c(-c3ccc(C)cc3)c(C)c3c(n2)ccc(F)c3)C)cc1 | 19 | 19 | [0.15078323 0.27656251 0.34713281 0.36171876] | [0.14802163 0.37070315 0.84946742 0.45664065] | 19F NMR | 470 MHz | CDCl3 | -110.71 (s) | null | [(-110.71, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201800341 | Cc1ccc(S(=O)(=O)N(c2nc3c(c(C)c2-c2ccccc2)cc(Cl)cc3)C)cc1 | 19 | 19 | [0.15133554 0.77109381 0.33581025 0.85546882] | [0.14802163 0.86718757 0.84725811 0.90625007] | 1H NMR | 500 MHz | CDCl3 | 8.01 (d, 1H, J = 2.5 Hz), 7.83 (d, 1H, J = 9.0 Hz), 7.75 (d, 2H, J = 8.5 Hz), 7.65, 7.63 (dd, 1H, J = 8.75 Hz, 2.25 Hz), 7.53-7.50 (m, 2H), 7.47-7.44 (m, 1H), 7.42-7.40 (m, 2H), 7.31 (d, 2H, J = 8.0 Hz), 2.83 (s, 3H), 2.47 (s, 3H), 2.46 (s, 3H) | null | [('d', ['2.5Hz'], '1H', 8.01, 8.01), ('d', ['9.0Hz'], '1H', 7.83, 7.83), ('d', ['8.5Hz'], '2H', 7.75, 7.75), ('dd', ['8.75Hz', '2.25Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.53, 7.5), ('m', [], '1H', 7.47, 7.44), ('m', [], '2H', 7.42, 7.4), ('d', ['8.0Hz'], '2H', 7.31, 7.31), ('s', [], '3H', 2.83, 2.83), ('s', [], '3H... | 21 | 11 | 21 |
10.1002_adsc.201300828 | CC1C=CC(C(C2C=CC(C)=CC=2)NC(N[C@@H](C(C)C)CP(C2C=CC=CC=2)C2C=CC=CC=2)=S)=CC=1 | 0 | 0 | [0.42951288 0.66484378 0.56991993 0.76171882] | [0.10171219 0.77773439 0.9026957 0.90312503] | 1H NMR | 400 MHz | CDCl3 | 0.54-0.64 (m, 6H), 2CH3), 1.88-1.96 (m, 1H, CH), 2.17-2.31 (m, 8H), 2CH3+CH2), 4.50 (br, 1H, NH), 5.09 (br, 1H, CH), 5.36 (br, 1H, NH), 6.32 (br, 1H, CH), 7.03-7.16 (m, 8H, ArH), 7.41-7.49 (m, 10H, ArH) | null | [('m', [], '6H', 0.64, 0.54), ('m', [], '1H', 1.96, 1.88), ('m', [], '8H', 2.31, 2.17), ('br', [], '1H', 4.5, 4.5), ('br', [], '1H', 5.09, 5.09), ('br', [], '1H', 5.36, 5.36), ('br', [], '1H', 6.32, 6.32), ('m', [], '8H', 7.16, 7.03), ('m', [], '10H', 7.49, 7.41)] | 37 | 13 | 37 |
10.1002_adsc.201300828 | Cc1ccc(S(=O)(=O)N=C(c2ccccc2)/C=C2/C(=O)N(C)c3ccccc32)cc1 | 10 | 10 | [0.45494092 0.09023438 0.54393911 0.16972657] | [0.09950106 0.18447267 0.90103729 0.41875003] | 1H NMR | 400 MHz | CDCl3 | 2.35 (s, 3H, CH3), 3.26 (s, 3H, CH3), 6.68-6.72 (m, 2H, ArH), 6.74 (d, 1H, J = 7.6 Hz, ArH), 7.18-7.22 (m, 3H, ArH), 7.40 (t, 2H, J = 7.6 Hz, ArH), 7.57 (t, 1H, J = 7.6 Hz, ArH), 7.70 (s, 1H, =CH), 7.82 (d, 2H, J = 7.6 Hz, ArH), 8.00 (d, 2H, J = 7.6 Hz, ArH) | null | [('s', [], '3H', 2.35, 2.35), ('s', [], '3H', 3.26, 3.26), ('m', [], '2H', 6.72, 6.68), ('d', ['7.6Hz'], '1H', 6.74, 6.74), ('m', [], '3H', 7.22, 7.18), ('t', ['7.6Hz'], '2H', 7.4, 7.4), ('t', ['7.6Hz'], '1H', 7.57, 7.57), ('s', [], '1H', 7.7, 7.7), ('d', ['7.6Hz'], '2H', 7.82, 7.82), ('d', ['7.6Hz'], '2H', 8.0, 8.0)] | 20 | 12 | 20 |
10.1002_adsc.201300828 | Cc1ccc(S(=O)(=O)N=C(c2ccccc2)/C=C2/C(=O)N(C)c3ccccc32)cc1 | 10 | 10 | [0.45494092 0.09023438 0.54393911 0.16972657] | [0.09950106 0.18447267 0.90103729 0.41875003] | 13C NMR | 100 MHz | CDCl3 | 21.5, 26.2, 108.2, 119.4, 122.3, 124.4, 127.8, 128.1, 129.1, 129.3, 129.7, 131.0, 131.5, 133.8, 134.5, 136.8, 144.1, 144.7, 166.0, 175.0 | null | [(21.5, None, None), (26.2, None, None), (108.2, None, None), (119.4, None, None), (122.3, None, None), (124.4, None, None), (127.8, None, None), (128.1, None, None), (129.1, None, None), (129.3, None, None), (129.7, None, None), (131.0, None, None), (131.5, None, None), (133.8, None, None), (134.5, None, None), (136.8... | 24 | 20 | 20 |
10.1002_adsc.201300828 | c1ccc(C(C=C2C(=O)N(C)c3ccccc32)=NS(=O)(=O)c2cccc3ccccc23)cc1 | 12 | 12 | [0.43227683 0.69765626 0.56770881 0.80156253] | [0.10060662 0.81406256 0.89882618 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 26.1, 107.9, 118.6, 122.1, 123.6, 123.8, 125.2, 126.7, 127.1, 128.1, 128.57, 128.64, 129.1, 129.2, 129.7, 130.7, 131.5, 133.7, 133.8, 134.3, 134.7, 135.0, 144.4, 165.6, 176.5 | null | [(26.1, None, None), (107.9, None, None), (118.6, None, None), (122.1, None, None), (123.6, None, None), (123.8, None, None), (125.2, None, None), (126.7, None, None), (127.1, None, None), (128.1, None, None), (128.57, None, None), (128.64, None, None), (129.1, None, None), (129.2, None, None), (129.7, None, None), (13... | 27 | 25 | 25 |
10.1002_adsc.201300828 | O(c1ccc(/C(C=C2C(=O)N(C)c3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)cc1)C | 14 | 14 | [0.39302917 0.08637696 0.60695642 0.21015626] | [0.09950106 0.22109376 0.89993178 0.48359379] | 1H NMR | 400 MHz | CDCl3 | 1.19-1.21 (m, 18H), 6CH3), 2.79-2.86 (m, 1H, CH), 3.22 (s, 3H, CH3), 3.82 (s, 3H, OCH3), 4.19-4.25 (m, 2H), 2CH), 6.63-6.73 (m, 3H, ArH), 6.87 (d, 2H, J = 8.8 Hz, ArH), 7.07 (s, 2H, ArH), 7.16 (td, 1H, J = 7.6, 1.2 Hz, ArH), 7.52 (s, 1H, =CH), 7.99 (d, 2H, J = 8.8 Hz, ArH) | null | [('m', [], '18H', 1.21, 1.19), ('m', [], '1H', 2.86, 2.79), ('s', [], '3H', 3.22, 3.22), ('s', [], '3H', 3.82, 3.82), ('m', [], '2H', 4.25, 4.19), ('m', [], '3H', 6.73, 6.63), ('d', ['8.8Hz'], '2H', 6.87, 6.87), ('s', [], '2H', 7.07, 7.07), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.16, 7.16), ('s', [], '1H', 7.52, 7.52), ('d'... | 38 | 14 | 38 |
10.1002_adsc.201300828 | O(c1ccc(/C(C=C2C(=O)N(C)c3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)cc1)C | 14 | 14 | [0.39302917 0.08637696 0.60695642 0.21015626] | [0.09950106 0.22109376 0.89993178 0.48359379] | 13C NMR | 100 MHz | CDCl3 | 23.4, 24.6, 26.0, 29.9, 34.0, 108.3, 114.5, 119.4, 122.1, 123.2, 124.4, 126.2, 128.4, 130.69, 130.75, 131.8, 133.4, 144.4, 149.9, 152.9, 164.7, 165.9, 173.2 | null | [(23.4, None, None), (24.6, None, None), (26.0, None, None), (29.9, None, None), (34.0, None, None), (108.3, None, None), (114.5, None, None), (119.4, None, None), (122.1, None, None), (123.2, None, None), (124.4, None, None), (126.2, None, None), (128.4, None, None), (130.69, None, None), (130.75, None, None), (131.8,... | 33 | 24 | 23 |
10.1002_adsc.201300828 | O(c1cccc(/C(C=C2C(=O)N(C)c3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)c1)C | 15 | 15 | [0.39855701 0.40078126 0.60087583 0.52421878] | [0.09950106 0.53671877 0.9021429 0.80078132] | 13C NMR | 100 MHz | CDCl3 | 23.5, 24.7, 26.1, 30.0, 34.1, 55.5, 108.1, 112.9, 119.5, 120.8, 122.2, 122.8, 123.4, 124.4, 128.1, 130.0, 130.9, 131.2, 133.1, 135.3, 144.6, 150.1, 153.3, 160.0, 165.9, 174.0 | null | [(23.5, None, None), (24.7, None, None), (26.1, None, None), (30.0, None, None), (34.1, None, None), (55.5, None, None), (108.1, None, None), (112.9, None, None), (119.5, None, None), (120.8, None, None), (122.2, None, None), (122.8, None, None), (123.4, None, None), (124.4, None, None), (128.1, None, None), (130.0, No... | 33 | 26 | 26 |
10.1002_adsc.201300828 | Cc1ccc(C(C=C2C(=O)N(C)c3ccccc32)=NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 | 16 | 16 | [0.40408484 0.70703132 0.59590075 0.83046876] | [0.09950106 0.84218751 0.89882618 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 1.19-1.21 (m, 18H), 6CH3), 2.38 (s, 3H, CH3), 2.80-2.87 (m, 1H, CH), 3.23 (s, 3H, CH3), 4.16-4.23 (m, 2H), 2CH), 6.64-6.73 (m, 3H, ArH), 7.09 (s, 2H, ArH), 7.15-7.20 (m, 3H, ArH), 7.51 (s, 1H, =CH), 7.90 (d, 2H, J = 8.0 Hz, ArH) | null | [('m', [], '18H', 1.21, 1.19), ('s', [], '3H', 2.38, 2.38), ('m', [], '1H', 2.87, 2.8), ('s', [], '3H', 3.23, 3.23), ('m', [], '2H', 4.23, 4.16), ('m', [], '3H', 6.73, 6.64), ('s', [], '2H', 7.09, 7.09), ('m', [], '3H', 7.2, 7.15), ('s', [], '1H', 7.51, 7.51), ('d', ['8.0Hz'], '2H', 7.9, 7.9)] | 38 | 14 | 38 |
10.1002_adsc.201300828 | Cc1ccc(C(C=C2C(=O)N(C)c3ccccc32)=NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 | 16 | 16 | [0.40408484 0.70703132 0.59590075 0.83046876] | [0.09950106 0.84218751 0.89882618 0.91093753] | 13C NMR | 100 MHz | CDCl3 | 21.7, 23.5, 24.6, 26.1, 30.0, 34.1, 108.1, 119.5, 122.1, 123.3, 124.4, 128.3, 129.5, 129.8, 130.7, 130.9, 131.2, 133.2, 144.5, 145.6, 150.0, 153.0, 165.9, 174.0 | null | [(21.7, None, None), (23.5, None, None), (24.6, None, None), (26.1, None, None), (30.0, None, None), (34.1, None, None), (108.1, None, None), (119.5, None, None), (122.1, None, None), (123.3, None, None), (124.4, None, None), (128.3, None, None), (129.5, None, None), (129.8, None, None), (130.7, None, None), (130.9, No... | 33 | 24 | 24 |
10.1002_adsc.201300828 | CC(C)c1cc(C(C)C)c(S(=O)(=O)/N=C(\C=C2C(=O)N(C)c3ccccc32)c2cccc(Cl)c2)c(C(C)C)c1 | 19 | 19 | [0.40408484 0.66953131 0.59590075 0.79296882] | [0.09950106 0.80546878 0.90103729 0.90234382] | 1H NMR | 400 MHz | CDCl3 | 1.21-1.23 (m, 18H), 6CH3), 2.83-2.90 (m, 1H, CH), 3.23 (s, 3H, CH3), 4.10-4.20 (m, 2H), 2CH), 6.70-6.71 (m, 2H, ArH), 6.75 (d, 1H, J = 8.0 Hz, ArH), 7.12 (s, 2H, ArH), 7.18-7.22 (m, 1H, ArH), 7.33 (t, 1H, J = 8.0 Hz, ArH), 7.48 (s, 1H, =CH), 7.52 (dd, 1H, J = 8.0, 0.8 Hz, ArH), 7.83 (d, 1H, J = 8.0 Hz, ArH), 8.04 (br, ... | null | [('m', [], '18H', 1.23, 1.21), ('m', [], '1H', 2.9, 2.83), ('s', [], '3H', 3.23, 3.23), ('m', [], '2H', 4.2, 4.1), ('m', [], '2H', 6.71, 6.7), ('d', ['8.0Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 7.12, 7.12), ('m', [], '1H', 7.22, 7.18), ('t', ['8.0Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 7.48, 7.48), ('dd', ['8.0Hz', '... | 35 | 15 | 35 |
10.1002_adsc.201300828 | CC(C)c1cc(C(C)C)c(S(=O)(=O)/N=C(\C=C2C(=O)N(C)c3ccccc32)c2cccc(Cl)c2)c(C(C)C)c1 | 19 | 19 | [0.40408484 0.66953131 0.59590075 0.79296882] | [0.09950106 0.80546878 0.90103729 0.90234382] | 13C NMR | 100 MHz | CDCl3 | 23.5, 24.6, 26.1, 30.0, 34.2, 108.3, 119.2, 122.3, 123.5, 124.3, 127.0, 127.8, 128.8, 130.3, 131.2, 131.6, 132.8, 134.0, 135.4, 135.7, 144.7, 150.1, 153.5, 165.7, 172.2 | null | [(23.5, None, None), (24.6, None, None), (26.1, None, None), (30.0, None, None), (34.2, None, None), (108.3, None, None), (119.2, None, None), (122.3, None, None), (123.5, None, None), (124.3, None, None), (127.0, None, None), (127.8, None, None), (128.8, None, None), (130.3, None, None), (131.2, None, None), (131.6, N... | 32 | 25 | 25 |
10.1002_adsc.201300828 | CC(C)c1cc(C(C)C)c(S(=O)(=O)N=C(C=C2C(=O)N(C)c3ccccc32)c2ccc(Cl)cc2)c(C(C)C)c1 | 21 | 21 | [0.39910978 0.08637696 0.60032302 0.20898439] | [0.09839549 0.22148439 0.90435401 0.48320315] | 1H NMR | 400 MHz | CDCl3 | 1.19-1.22 (m, 18H), 6CH3), 2.81-2.88 (m, 1H, CH), 3.24 (s, 3H, CH3), 4.12-4.19 (m, 2H), 2CH), 6.66-6.72 (m, 2H, ArH), 6.74 (d, 1H, J = 8.0 Hz, ArH), 7.10 (s, 2H, ArH), 7.18-7.22 (m, 1H, ArH), 7.38 (d, 2H, J = 8.8 Hz, ArH), 7.48 (s, 1H, =CH), 7.95 (d, 2H, J = 8.8 Hz, ArH) | null | [('m', [], '18H', 1.22, 1.19), ('m', [], '1H', 2.88, 2.81), ('s', [], '3H', 3.24, 3.24), ('m', [], '2H', 4.19, 4.12), ('m', [], '2H', 6.72, 6.66), ('d', ['8.0Hz'], '1H', 6.74, 6.74), ('s', [], '2H', 7.1, 7.1), ('m', [], '1H', 7.22, 7.18), ('d', ['8.8Hz'], '2H', 7.38, 7.38), ('s', [], '1H', 7.48, 7.48), ('d', ['8.8Hz'],... | 35 | 13 | 35 |
10.1002_adsc.201300828 | CC(C)c1cc(C(C)C)c(S(=O)(=O)N=C(C=C2C(=O)N(C)c3ccccc32)c2ccc(Cl)cc2)c(C(C)C)c1 | 21 | 21 | [0.39910978 0.08637696 0.60032302 0.20898439] | [0.09839549 0.22148439 0.90435401 0.48320315] | 13C NMR | 100 MHz | CDCl3 | 23.5, 24.6, 26.1, 30.0, 34.1, 108.3, 119.2, 122.2, 123.4, 124.3, 127.2, 129.5, 130.7, 131.1, 131.4, 132.3, 132.9, 140.8, 144.6, 150.0, 153.3, 165.7, 172.8 | null | [(23.5, None, None), (24.6, None, None), (26.1, None, None), (30.0, None, None), (34.1, None, None), (108.3, None, None), (119.2, None, None), (122.2, None, None), (123.4, None, None), (124.3, None, None), (127.2, None, None), (129.5, None, None), (130.7, None, None), (131.1, None, None), (131.4, None, None), (132.3, N... | 32 | 23 | 23 |
10.1002_adsc.201300828 | C(c1ccc(/C(C=C2/C(=O)N(C)c3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)cc1)(F)(F)F | 24 | 24 | [0.39634587 0.11464844 0.6041925 0.23632814] | [0.09950106 0.2496094 0.9026957 0.54023442] | 1H NMR | 400 MHz | CDCl3 | 1.20-1.23 (m, 18H), 6CH3), 2.83-2.90 (m, 1H, CH), 3.25 (s, 3H, CH3), 4.11-4.18 (m, 2H), 2CH), 6.65-6.73 (m, 2H, ArH), 6.75 (d, 1H, J = 8.0 Hz, ArH), 7.12 (s, 2H, ArH), 7.21 (td, 1H, J = 7.6, 1.2 Hz, ArH), 7.50 (s, 1H, =CH), 7.66 (d, 2H, J = 8.4 Hz, ArH), 8.12 (d, 2H, J = 8.4 Hz, ArH) | null | [('m', [], '18H', 1.23, 1.2), ('m', [], '1H', 2.9, 2.83), ('s', [], '3H', 3.25, 3.25), ('m', [], '2H', 4.18, 4.11), ('m', [], '2H', 6.73, 6.65), ('d', ['8.0Hz'], '1H', 6.75, 6.75), ('s', [], '2H', 7.12, 7.12), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.21, 7.21), ('s', [], '1H', 7.5, 7.5), ('d', ['8.4Hz'], '2H', 7.66, 7.66), (... | 35 | 13 | 35 |
10.1002_adsc.201300828 | C(c1ccc(/C(C=C2/C(=O)N(C)c3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)cc1)(F)(F)F | 24 | 24 | [0.39634587 0.11464844 0.6041925 0.23632814] | [0.09950106 0.2496094 0.9026957 0.54023442] | 13C NMR | 100 MHz | CDCl3 | 23.4, 24.6, 26.1, 30.0, 34.1, 108.4, 119.1, 122.3, 123.3 (q, J = 270.9 Hz), 123.5, 124.3, 126.0 (q, J = 3.8 Hz), 126.8, 129.7, 131.3, 131.8, 132.6, 135.1 (q, J = 32.9 Hz), 137.1, 144.8, 150.2, 153.6, 165.7, 172.6 | null | [(23.4, None, None), (24.6, None, None), (26.1, None, None), (30.0, None, None), (34.1, None, None), (108.4, None, None), (119.1, None, None), (122.3, None, None), (123.3, 'q', 270.9), (123.5, None, None), (124.3, None, None), (126.0, 'q', 3.8), (126.8, None, None), (129.7, None, None), (131.3, None, None), (131.8, Non... | 33 | 24 | 24 |
10.1002_adsc.201300828 | C(c1ccc(/C(C=C2/C(=O)N(C)c3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)cc1)(F)(F)F | 24 | 24 | [0.39634587 0.11464844 0.6041925 0.23632814] | [0.09950106 0.2496094 0.9026957 0.54023442] | 19F NMR | 376 MHz | CDCl3 | -63.26 | null | [(-63.26, None, None)] | 3 | 1 | 1 |
10.1002_adsc.201300828 | CC(C)c1cc(C(C)C)c(S(=O)(=O)/N=C(\C=C2C(=O)N(C)c3ccccc32)c2ccc(Cl)cc2Cl)c(C(C)C)c1 | 26 | 26 | [0.39910978 0.08652344 0.59977027 0.21035158] | [0.09894827 0.22148439 0.89993178 0.51328127] | 1H NMR | 400 MHz | CDCl3 | 1.19 (d, 12H, J = 6.4 Hz, 4CH3), 1.29 (d, 6H, J = 7.2 Hz, 2CH3), 2.91-2.98 (m, 1H, CH), 3.20 (s, 3H, CH3), 4.12-4.18 (m, 2H), 2CH), 6.44 (td, 1H, J = 8.0, 0.8 Hz, ArH), 6.73 (d, 1H, J = 7.6 Hz, ArH), 7.18 (s, 1H, =CH), 7.20 (s, 2H, ArH), 7.26 (td, 1H, J = 7.6, 1.2 Hz, ArH), 7.35 (dd, 1H, J = 8.0, 2.0 Hz, ArH), 7.44 (d,... | null | [('d', ['6.4Hz'], '12H', 1.19, 1.19), ('d', ['7.2Hz'], '6H', 1.29, 1.29), ('m', [], '1H', 2.98, 2.91), ('s', [], '3H', 3.2, 3.2), ('m', [], '2H', 4.18, 4.12), ('td', ['8.0Hz', '0.8Hz'], '1H', 6.44, 6.44), ('d', ['7.6Hz'], '1H', 6.73, 6.73), ('s', [], '1H', 7.18, 7.18), ('s', [], '2H', 7.2, 7.2), ('td', ['7.6Hz', '1.2Hz... | 34 | 14 | 34 |
10.1002_adsc.201300828 | CC(C)c1cc(C(C)C)c(S(=O)(=O)/N=C(\C=C2C(=O)N(C)c3ccccc32)c2ccc(Cl)cc2Cl)c(C(C)C)c1 | 26 | 26 | [0.39910978 0.08652344 0.59977027 0.21035158] | [0.09894827 0.22148439 0.89993178 0.51328127] | 13C NMR | 100 MHz | CDCl3 | 23.7, 24.6, 26.3, 29.6, 34.3, 108.2, 120.2, 122.2, 123.6, 127.2, 129.0, 129.6, 129.7, 130.1, 131.0, 133.3, 133.4, 135.50, 135.54, 136.9, 146.5, 150.3, 153.6, 167.6, 170.9 | null | [(23.7, None, None), (24.6, None, None), (26.3, None, None), (29.6, None, None), (34.3, None, None), (108.2, None, None), (120.2, None, None), (122.2, None, None), (123.6, None, None), (127.2, None, None), (129.0, None, None), (129.6, None, None), (129.7, None, None), (130.1, None, None), (131.0, None, None), (133.3, N... | 32 | 25 | 25 |
10.1002_adsc.201300828 | c1(/C(C=C2/C(=O)N(C)c3ccc(Cl)cc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)ccccc1 | 29 | 29 | [0.42343227 0.36582033 0.53730571 0.43750004] | [0.10060662 0.08984376 0.9021429 0.2730469 ] | 1H NMR | 400 MHz | CDCl3 | 1.20-1.24 (m, 18H), 6CH3), 2.81-2.88 (m, 1H, CH), 3.23 (s, 3H, CH3), 4.17-4.24 (m, 2H), 2CH), 6.59 (d, 1H, J = 1.6 Hz, ArH), 6.65 (d, 1H, J = 8.4 Hz, ArH), 7.10 (s, 2H, ArH), 7.13 (dd, 1H, J = 8.4, 1.6 Hz, ArH), 7.43 (t, 2H, J = 7.2 Hz, ArH), 7.60 (t, 1H, J = 7.2 Hz, ArH), 7.72 (s, 1H, =CH), 7.99 (d, 2H, J = 7.2 Hz, Ar... | null | [('m', [], '18H', 1.24, 1.2), ('m', [], '1H', 2.88, 2.81), ('s', [], '3H', 3.23, 3.23), ('m', [], '2H', 4.24, 4.17), ('d', ['1.6Hz'], '1H', 6.59, 6.59), ('d', ['8.4Hz'], '1H', 6.65, 6.65), ('s', [], '2H', 7.1, 7.1), ('dd', ['8.4Hz', '1.6Hz'], '1H', 7.13, 7.13), ('t', ['7.2Hz'], '2H', 7.43, 7.43), ('t', ['7.2Hz'], '1H',... | 35 | 13 | 35 |
10.1002_adsc.201300828 | c1(/C(C=C2/C(=O)N(C)c3ccc(Cl)cc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)ccccc1 | 29 | 29 | [0.42343227 0.36582033 0.53730571 0.43750004] | [0.10060662 0.08984376 0.9021429 0.2730469 ] | 13C NMR | 100 MHz | CDCl3 | 23.4, 24.7, 26.2, 30.0, 34.1, 109.1, 120.7, 123.4, 124.1, 127.5, 129.2, 129.4, 130.0, 130.2, 130.5, 132.8, 133.6, 134.5, 143.0, 150.1, 153.2, 165.4, 173.8 | null | [(23.4, None, None), (24.7, None, None), (26.2, None, None), (30.0, None, None), (34.1, None, None), (109.1, None, None), (120.7, None, None), (123.4, None, None), (124.1, None, None), (127.5, None, None), (129.2, None, None), (129.4, None, None), (130.0, None, None), (130.2, None, None), (130.5, None, None), (132.8, N... | 32 | 23 | 23 |
10.1002_adsc.201300828 | c1ccc(C(C=C2C(=O)N(C)c3cc(Cl)ccc32)=NS(=O)(=O)c2c(C(C)C)cc(C(C)C)cc2C(C)C)cc1 | 30 | 30 | [0.40795432 0.08691407 0.59258407 0.20996096] | [0.09894827 0.22148439 0.90324851 0.48281251] | 13C NMR | 100 MHz | CDCl3 | 23.5, 24.6, 26.2, 30.0, 34.1, 108.9, 117.9, 122.2, 123.4, 125.1, 128.8, 129.2, 129.4, 130.0, 132.9, 133.7, 134.4, 136.8, 145.6, 150.1, 153.4, 165.8, 173.7 | null | [(23.5, None, None), (24.6, None, None), (26.2, None, None), (30.0, None, None), (34.1, None, None), (108.9, None, None), (117.9, None, None), (122.2, None, None), (123.4, None, None), (125.1, None, None), (128.8, None, None), (129.2, None, None), (129.4, None, None), (130.0, None, None), (132.9, None, None), (133.7, N... | 32 | 23 | 23 |
10.1002_adsc.201300828 | c1(C(C=C2C(=O)N(C)c3ccc(OC)cc32)=NS(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)ccccc1 | 33 | 33 | [0.39910978 0.08691407 0.59977027 0.21054688] | [0.09894827 0.22148439 0.90159009 0.48593752] | 13C NMR | 100 MHz | CDCl3 | 23.4, 24.6, 26.1, 30.0, 34.1, 55.4, 108.5, 111.0, 116.3, 120.1, 123.4, 128.0, 129.1, 129.4, 131.8, 133.1, 134.1, 134.2, 138.6, 150.1, 153.2, 155.2, 165.7, 173.8 | null | [(23.4, None, None), (24.6, None, None), (26.1, None, None), (30.0, None, None), (34.1, None, None), (55.4, None, None), (108.5, None, None), (111.0, None, None), (116.3, None, None), (120.1, None, None), (123.4, None, None), (128.0, None, None), (129.1, None, None), (129.4, None, None), (131.8, None, None), (133.1, No... | 33 | 24 | 24 |
10.1002_adsc.201300828 | c1(/C(C=C2/C(=O)Nc3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)ccccc1 | 34 | 34 | [0.42177391 0.41132813 0.57821168 0.53320316] | [0.09950106 0.5464844 0.90103729 0.78242192] | 13C NMR | 100 MHz | CDCl3 | 23.5, 24.7, 30.1, 34.1, 110.4, 119.9, 122.2, 123.4, 124.7, 128.1, 129.1, 129.5, 131.1, 131.9, 133.1, 133.8, 134.3, 142.3, 150.1, 153.2, 168.2, 174.1 | null | [(23.5, None, None), (24.7, None, None), (30.1, None, None), (34.1, None, None), (110.4, None, None), (119.9, None, None), (122.2, None, None), (123.4, None, None), (124.7, None, None), (128.1, None, None), (129.1, None, None), (129.5, None, None), (131.1, None, None), (131.9, None, None), (133.1, None, None), (133.8, ... | 31 | 22 | 22 |
10.1002_adsc.201300828 | c1(/C(C=C2/C(=O)Nc3ccccc32)=N/S(c2c(C(C)C)cc(C(C)C)cc2C(C)C)(=O)=O)ccccc1 | 34 | 34 | [0.42177391 0.41132813 0.57821168 0.53320316] | [0.09950106 0.5464844 0.90103729 0.78242192] | 13C NMR | 100 MHz | CDCl3 | 23.5, 24.7, 30.1, 34.2, 44.0, 109.2, 119.6, 122.3, 123.4, 124.7, 127.5, 127.7, 128.3, 128.8, 129.1, 129.5, 130.8, 131.2, 133.2, 134.0, 134.2, 135.5, 143.9, 150.1, 153.3, 166.0, 174.0 | null | [(23.5, None, None), (24.7, None, None), (30.1, None, None), (34.2, None, None), (44.0, None, None), (109.2, None, None), (119.6, None, None), (122.3, None, None), (123.4, None, None), (124.7, None, None), (127.5, None, None), (127.7, None, None), (128.3, None, None), (128.8, None, None), (129.1, None, None), (129.5, N... | 31 | 22 | 27 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(-c2c(OC(=O)OCC=C)n(C)c3ccccc23)c2ccccc2n1Cc1ccccc1 | 2 | 2 | [0.13200436 0.09375001 0.35458912 0.2044922 ] | [0.11930102 0.24765627 0.87818797 0.31132815] | 1H NMR | 500 MHz | CDCl3 | 7.64-7.58 (m, 2H), 7.38-7.31 (m, 4H), 7.30 (s, 1H), 7.28-7.25 (m, 3H), 7.24-7.20 (m, 1H), 7.18-7.13 (m, 2H), 5.89 (ddt, J = 16.4, 10.5, 5.8 Hz, 1H), 5.76 (ddt, J = 16.4, 10.5, 5.9 Hz, 1H), 5.33 (d, J = 17.7 Hz, 3H), 5.28-5.16 (m, 3H), 4.69 (d, J = 5.8 Hz, 2H), 4.53 (d, J = 5.8 Hz, 2H), 3.72 (s, 3H) | null | [('m', [], '2H', 7.64, 7.58), ('m', [], '4H', 7.38, 7.31), ('s', [], '1H', 7.3, 7.3), ('m', [], '3H', 7.28, 7.25), ('m', [], '1H', 7.24, 7.2), ('m', [], '2H', 7.18, 7.13), ('ddt', ['16.4Hz', '10.5Hz', '5.8Hz'], '1H', 5.89, 5.89), ('ddt', ['16.4Hz', '10.5Hz', '5.9Hz'], '1H', 5.76, 5.76), ('d', ['17.7Hz'], '3H', 5.33, 5.... | 28 | 19 | 28 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(-c2c(OC(=O)OCC=C)n(C)c3ccccc23)c2ccccc2n1Cc1ccccc1 | 2 | 2 | [0.13200436 0.09375001 0.35458912 0.2044922 ] | [0.11930102 0.24765627 0.87818797 0.31132815] | 13C NMR | 125 MHz | CDCl3 | 152.1, 151.6, 139.4, 139.3, 136.8, 132.9, 132.5, 130.8, 130.7, 128.8, 128.7, 127.5, 126.9, 126.0, 125.6, 122.0, 121.8, 120.8, 120.2, 120.0, 119.5, 119.4, 109.8, 109.0, 94.2, 93.4, 69.8, 69.7, 46.4, 28.6 | null | [(152.1, None, None), (151.6, None, None), (139.4, None, None), (139.3, None, None), (136.8, None, None), (132.9, None, None), (132.5, None, None), (130.8, None, None), (130.7, None, None), (128.8, None, None), (128.7, None, None), (127.5, None, None), (126.9, None, None), (126.0, None, None), (125.6, None, None), (122... | 32 | 30 | 30 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(C2(C(=O)OCC=C)C(=O)N(C)c3ccccc32)c2ccccc2n1Cc1ccccc1 | 3 | 3 | [0.12730965 0.33984379 0.33581025 0.45234376] | [0.1187487 0.49101565 0.87818797 0.55664066] | 1H NMR | 500 MHz | CDCl3 | 7.60-7.51 (m, 1H), 7.38 (dtd, J = 23.8, 8.5, 8.1, 2.0 Hz, 3H), 7.27 (dd, J = 8.5, 3.2 Hz, 3H), 7.18-7.16 (m, 2H), 7.15-7.13 (m, 2H), 7.11-7.09 (m, 1H), 6.90 (dd, J = 7.8, 3.8 Hz, 1H), 5.86 (ddt, J = 16.3, 10.8, 5.5 Hz, 1H), 5.80-5.71 (m, 1H), 5.31-5.22 (m, 3H), 5.20-5.16 (m, 3H), 4.76 (ddt, J = 13.2, 5.7, 1.4 Hz, 1H), ... | null | [('m', [], '1H', 7.6, 7.51), ('dtd', ['23.8Hz', '8.5Hz', '8.1Hz', '2.0Hz'], '3H', 7.38, 7.38), ('dd', ['8.5Hz', '3.2Hz'], '3H', 7.27, 7.27), ('m', [], '2H', 7.18, 7.16), ('m', [], '2H', 7.15, 7.13), ('m', [], '1H', 7.11, 7.09), ('dd', ['7.8Hz', '3.8Hz'], '1H', 6.9, 6.9), ('ddt', ['16.3Hz', '10.8Hz', '5.5Hz'], '1H', 5.8... | 28 | 19 | 28 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(C2(C(=O)OCC=C)C(=O)N(C)c3ccccc32)c2ccccc2n1Cc1ccccc1 | 3 | 3 | [0.12730965 0.33984379 0.33581025 0.45234376] | [0.1187487 0.49101565 0.87818797 0.55664066] | 13C NMR | 125 MHz | CDCl3 | 172.4, 168.6, 151.2, 144.6, 139.6, 136.4, 132.2, 131.4, 130.5, 129.5, 128.7, 127.5, 126.8, 126.1, 126.0, 124.7, 122.6, 122.3, 120.8, 120.6, 119.7, 118.6, 109.9, 108.2, 96.4, 69.8, 66.7, 58.4, 46.0, 26.6 | null | [(172.4, None, None), (168.6, None, None), (151.2, None, None), (144.6, None, None), (139.6, None, None), (136.4, None, None), (132.2, None, None), (131.4, None, None), (130.5, None, None), (129.5, None, None), (128.7, None, None), (127.5, None, None), (126.8, None, None), (126.1, None, None), (126.0, None, None), (124... | 32 | 30 | 30 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(C2(C(=O)OCC=C)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc2n1C | 4 | 4 | [0.12924276 0.14160157 0.34299042 0.25273439] | [0.1187487 0.29121094 0.87984499 0.35644535] | 1H NMR | 500 MHz | CDCl3 | 7.51 (dd, J = 7.5, 1.2 Hz, 1H), 7.37 (dd, J = 8.1, 1.5 Hz, 2H), 7.33-7.30 (m, 2H), 7.29 (s, 1H), 7.26 (dd, J = 7.7, 1.3 Hz, 2H), 7.23 (ddd, J = 8.2, 6.6, 1.4 Hz, 1H), 7.10-7.01 (m, 3H), 6.76 (d, J = 7.8 Hz, 1H), 5.94-5.83 (m, 2H), 5.36 (dt, J = 17.1, 1.5 Hz, 1H), 5.31 (dq, J = 10.3, 1.3 Hz, 1H), 5.24 (dq, J = 17.3, 1.5... | null | [('dd', ['7.5Hz', '1.2Hz'], '1H', 7.51, 7.51), ('dd', ['8.1Hz', '1.5Hz'], '2H', 7.37, 7.37), ('m', [], '2H', 7.33, 7.3), ('s', [], '1H', 7.29, 7.29), ('dd', ['7.7Hz', '1.3Hz'], '2H', 7.26, 7.26), ('ddd', ['8.2Hz', '6.6Hz', '1.4Hz'], '1H', 7.23, 7.23), ('m', [], '3H', 7.1, 7.01), ('d', ['7.8Hz'], '1H', 6.76, 6.76), ('m'... | 28 | 19 | 28 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(C2(C(=O)OCC=C)C(=O)N(Cc3ccccc3)c3ccccc32)c2ccccc2n1C | 4 | 4 | [0.12924276 0.14160157 0.34299042 0.25273439] | [0.1187487 0.29121094 0.87984499 0.35644535] | 13C NMR | 125 MHz | CDCl3 | 172.8, 168.6, 151.6, 143.5, 140.2, 135.6, 132.6, 131.3, 130.6, 129.4, 128.7, 128.6, 127.6, 127.5, 127.5, 127.3, 126.4, 126.0, 124.2, 122.6, 122.0, 120.4, 120.3, 119.7, 118.7, 109.3, 95.5 69.9, 66.8, 58.5, 44.1, 28.5 | null | [(172.8, None, None), (95.5, None, None), (168.6, None, None), (151.6, None, None), (143.5, None, None), (140.2, None, None), (135.6, None, None), (132.6, None, None), (131.3, None, None), (130.6, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (127.6, None, None), (127.5, None, None), (127.... | 32 | 30 | 32 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(-c2c(OC(=O)OCC=C)n(C)c3ccccc23)c2ccccc2n1Cc1ccccc1 | 6 | 5 | [0.15851569 0.46171878 0.37060639 0.56796877] | [0.1187487 0.71718751 0.87874031 0.78125007] | 1H NMR | 500 MHz | CDCl3 | 7.39 (ddd, J = 16.1, 7.6, 1.2 Hz, 2H), 7.32-7.29 (m, 1H), 7.30-7.23 (m, 3H), 7.24 (dd, J = 7.8, 1.3 Hz, 1H), 7.19 (d, J = 6.8 Hz, 1H), 7.14 (td, J = 7.8, 1.3 Hz, 1H), 6.97-6.93 (m, 1H), 6.92-6.88 (m, 1H), 6.66 (d, J = 7.9 Hz, 1H), 6.59 (dd, J = 14.9, 7.8 Hz, 1H), 5.90-5.80 (m, 2H), 5.25-5.20 (m, 2H), 5.19-5.14 (m, 2H),... | null | [('ddd', ['16.1Hz', '7.6Hz', '1.2Hz'], '2H', 7.39, 7.39), ('m', [], '1H', 7.32, 7.29), ('m', [], '3H', 7.3, 7.23), ('dd', ['7.8Hz', '1.3Hz'], '1H', 7.24, 7.24), ('d', ['6.8Hz'], '1H', 7.19, 7.19), ('td', ['7.8Hz', '1.3Hz'], '1H', 7.14, 7.14), ('m', [], '1H', 6.97, 6.93), ('m', [], '1H', 6.92, 6.88), ('d', ['7.9Hz'], '1... | 28 | 19 | 28 |
10.1021_acs.orglett.4c03837 | C=CCOC(=O)Oc1c(-c2c(OC(=O)OCC=C)n(C)c3ccccc23)c2ccccc2n1Cc1ccccc1 | 6 | 5 | [0.15851569 0.46171878 0.37060639 0.56796877] | [0.1187487 0.71718751 0.87874031 0.78125007] | 13C NMR | 125 MHz | CDCl3 | 170.4, 170.1, 166.3, 166.3, 144.2, 143.4, 135.3, 131.4, 131.3, 129.6, 129.6, 128.6, 127.6, 127.4, 126.7, 126.4, 124.0, 124.0, 122.3, 122.2, 118.2, 118.0, 108.9, 107.9, 66.6, 66.5, 61.9, 61.6, 44.1, 26.5 | null | [(170.4, None, None), (170.1, None, None), (166.3, None, None), (166.3, None, None), (144.2, None, None), (143.4, None, None), (135.3, None, None), (131.4, None, None), (131.3, None, None), (129.6, None, None), (129.6, None, None), (128.6, None, None), (127.6, None, None), (127.4, None, None), (126.7, None, None), (126... | 32 | 30 | 30 |
10.1021_jacs.2c05356 | CC(C)C1CC=C(CC(F)F)CC1 | 7 | 7 | [0.5799355 0.49765627 0.73900352 0.53515629] | [0.14691699 0.59296879 0.84836274 0.73828132] | 1H NMR | 400 MHz | CDCl3 | 5.80 (tt, J = 56.9, 4.8 Hz, 1H), 5.60-5.56 (m, 1H), 2.46 (td, J = 17.4, 4.8 Hz, 2H), 2.11-1.99 (m, 3H), 1.77 (ddt, J = 10.1, 5.2, 1.9 Hz, 2H), 1.47 (dq, J = 13.2, 6.6 Hz, 1H), 1.30-1.17 (m, 2H), 0.89 (d, J = 4.9 Hz, 3H), 0.88 (d, J = 5.0 Hz, 3H) | null | [('tt', ['56.9Hz', '4.8Hz'], '1H', 5.8, 5.8), ('m', [], '1H', 5.6, 5.56), ('td', ['17.4Hz', '4.8Hz'], '2H', 2.46, 2.46), ('m', [], '3H', 2.11, 1.99), ('ddt', ['10.1Hz', '5.2Hz', '1.9Hz'], '2H', 1.77, 1.77), ('dq', ['13.2Hz', '6.6Hz'], '1H', 1.47, 1.47), ('m', [], '2H', 1.3, 1.17), ('d', ['4.9Hz'], '3H', 0.89, 0.89), ('... | 18 | 9 | 18 |
10.1021_jacs.2c05356 | CC(C)C1CC=C(CC(F)F)CC1 | 7 | 7 | [0.5799355 0.49765627 0.73900352 0.53515629] | [0.14691699 0.59296879 0.84836274 0.73828132] | 19F NMR | 377 MHz | CDCl3 | -113.97 (dt, J = 56.8, 17.5 Hz) | null | [(-113.97, 'dt', [56.8, 17.5])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | CC(C)C1CC=C(CC(F)F)CC1 | 7 | 7 | [0.5799355 0.49765627 0.73900352 0.53515629] | [0.14691699 0.59296879 0.84836274 0.73828132] | 13C NMR | 126 MHz | CDCl3 | 129.6 (t, J = 5.9 Hz), 126.8, 116.9 (t, J = 240.8 Hz), 42.5 (t, J = 21.2 Hz), 39.8, 32.3, 29.9, 29.1, 26.4, 20.1, 19.8 | null | [(129.6, 't', 5.9), (126.8, None, None), (116.9, 't', 240.8), (42.5, 't', 21.2), (39.8, None, None), (32.3, None, None), (29.9, None, None), (29.1, None, None), (26.4, None, None), (20.1, None, None), (19.8, None, None)] | 11 | 10 | 11 |
10.1021_jacs.2c05356 | c1(CCCCC(F)F)ccccc1 | 12 | 12 | [0.15133554 0.38281254 0.31095588 0.40156251] | [0.14926434 0.41484378 0.37281567 0.42812501] | 1H NMR | 400 MHz | CDCl3 | 7.32-7.27 (m, 2H), 7.22-7.15 (m, 3H), 5.79 (tt, J = 56.9, 4.5 Hz, 1H), 2.71-2.57 (m, 2H), 1.95-1.76 (m, 2H), 1.69 (tt, J = 8.9, 6.7 Hz, 2H), 1.56-1.45 (m, 2H) | null | [('m', [], '2H', 7.32, 7.27), ('m', [], '3H', 7.22, 7.15), ('tt', ['56.9Hz', '4.5Hz'], '1H', 5.79, 5.79), ('m', [], '2H', 2.71, 2.57), ('m', [], '2H', 1.95, 1.76), ('tt', ['8.9Hz', '6.7Hz'], '2H', 1.69, 1.69), ('m', [], '2H', 1.56, 1.45)] | 14 | 8 | 14 |
10.1021_jacs.2c05356 | c1(CCCCC(F)F)ccccc1 | 12 | 12 | [0.15133554 0.38281254 0.31095588 0.40156251] | [0.14926434 0.41484378 0.37281567 0.42812501] | 19F NMR | 377 MHz | CDCl3 | -115.72 (dt, J = 56.9, 17.6 Hz) | null | [(-115.72, 'dt', [56.9, 17.6])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | c1(CCCCC(F)F)ccccc1 | 12 | 12 | [0.15133554 0.38281254 0.31095588 0.40156251] | [0.14926434 0.41484378 0.37281567 0.42812501] | 13C NMR | 126 MHz | CDCl3 | 142.0, 128.4, 125.9, 117.4 (t, J = 238.8 Hz), 35.7, 34.0 (t, J = 20.7 Hz), 30.9, 21.8 (t, J = 5.6 Hz) | null | [(142.0, None, None), (128.4, None, None), (125.9, None, None), (117.4, 't', 238.8), (35.7, None, None), (34.0, 't', 20.7), (30.9, None, None), (21.8, 't', 5.6)] | 11 | 9 | 8 |
10.1021_jacs.2c05356 | O(CCCCCC(F)F)S(=O)(=O)c1ccc(C)cc1 | 12 | 12 | [0.15133554 0.77187501 0.33581025 0.79062506] | [0.1502309 0.80390629 0.48990742 0.81640632] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.76 (m, 2H), 7.37-7.33 (m, 2H), 5.76 (tt, J = 56.8, 4.4 Hz, 1H), 4.03 (t, J = 6.3 Hz, 2H), 2.45 (s, 3H), 1.85-1.72 (m, 2H), 1.70-1.60 (m, 2H), 1.41-1.35 (m, 4H) | null | [('m', [], '2H', 7.81, 7.76), ('m', [], '2H', 7.37, 7.33), ('tt', ['56.8Hz', '4.4Hz'], '1H', 5.76, 5.76), ('t', ['6.3Hz'], '2H', 4.03, 4.03), ('s', [], '3H', 2.45, 2.45), ('m', [], '2H', 1.85, 1.72), ('m', [], '2H', 1.7, 1.6), ('m', [], '4H', 1.41, 1.35)] | 18 | 9 | 18 |
10.1021_jacs.2c05356 | O(CCCCCC(F)F)S(=O)(=O)c1ccc(C)cc1 | 12 | 12 | [0.15133554 0.77187501 0.33581025 0.79062506] | [0.1502309 0.80390629 0.48990742 0.81640632] | 19F NMR | 377 MHz | CDCl3 | -116.00 (dt, J = 56.6, 17.6 Hz) | null | [(-116.0, 'dt', [56.6, 17.6])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | O(CCCCCC(F)F)S(=O)(=O)c1ccc(C)cc1 | 12 | 12 | [0.15133554 0.77187501 0.33581025 0.79062506] | [0.1502309 0.80390629 0.48990742 0.81640632] | 13C NMR | 126 MHz | CDCl3 | 144.9, 133.2, 130.0, 128.0, 117.2 (t, J = 238.9 Hz), 70.3, 33.9 (t, J = 20.8 Hz), 28.8, 25.1, 21.8, 21.6 (t, J = 5.5 Hz) | null | [(144.9, None, None), (133.2, None, None), (130.0, None, None), (128.0, None, None), (117.2, 't', 238.9), (70.3, None, None), (33.9, 't', 20.8), (28.8, None, None), (25.1, None, None), (21.8, None, None), (21.6, 't', 5.5)] | 13 | 11 | 11 |
10.1021_jacs.2c05356 | c1(NC(=O)CCCCC(F)F)ccccc1 | 13 | 13 | [0.15133554 0.72187504 0.34354273 0.76718756] | [0.14802163 0.79414067 0.84946742 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.55 (s, 1H), 7.50 (d, J = 7.9 Hz, 2H), 7.30 (t, J = 7.9 Hz, 2H), 7.10 (t, J = 7.4 Hz, 1H), 5.79 (tt, J = 56.7, 4.4 Hz, 1H), 2.35 (t, J = 7.4 Hz, 2H), 1.92-1.71 (m, 4H), 1.57-1.48 (m, 2H) | null | [('s', [], '1H', 7.55, 7.55), ('d', ['7.9Hz'], '2H', 7.5, 7.5), ('t', ['7.9Hz'], '2H', 7.3, 7.3), ('t', ['7.4Hz'], '1H', 7.1, 7.1), ('tt', ['56.7Hz', '4.4Hz'], '1H', 5.79, 5.79), ('t', ['7.4Hz'], '2H', 2.35, 2.35), ('m', [], '4H', 1.92, 1.71), ('m', [], '2H', 1.57, 1.48)] | 15 | 9 | 15 |
10.1021_jacs.2c05356 | c1(NC(=O)CCCCC(F)F)ccccc1 | 13 | 13 | [0.15133554 0.72187504 0.34354273 0.76718756] | [0.14802163 0.79414067 0.84946742 0.90000006] | 19F NMR | 377 MHz | CDCl3 | -115.89 (dt, J = 56.8, 17.7 Hz) | null | [(-115.89, 'dt', [56.8, 17.7])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | c1(NC(=O)CCCCC(F)F)ccccc1 | 13 | 13 | [0.15133554 0.72187504 0.34354273 0.76718756] | [0.14802163 0.79414067 0.84946742 0.90000006] | 13C NMR | 126 MHz | CDCl3 | 171.1, 138.0, 129.1, 124.5, 120.1, 117.2 (t, J = 238.9 Hz), 37.3, 33.9 (t, J = 20.9 Hz), 25.0, 21.8 (t, J = 5.5 Hz) | null | [(171.1, None, None), (138.0, None, None), (129.1, None, None), (124.5, None, None), (120.1, None, None), (117.2, 't', 238.9), (37.3, None, None), (33.9, 't', 20.9), (25.0, None, None), (21.8, 't', 5.5)] | 12 | 10 | 10 |
10.1021_jacs.2c05356 | N(CCCCC(F)F)(Cc1ccccc1)C(=O)OC(C)(C)C | 14 | 14 | [0.15105939 0.13164064 0.32614466 0.16875001] | [0.14967859 0.18212892 0.50371541 0.19501954] | 1H NMR | 400 MHz | CDCl3 | 7.27-7.23 (m, 2H), 7.21-7.13 (m, 3H), 5.68 (tt, J = 56.9, 4.5 Hz, 1H), 4.34 (s, 2H), 3.11 (d, J = 33.1 Hz, 2H), 1.81-1.63 (m, 2H), 1.50-1.31 (m, 13H) | null | [('m', [], '2H', 7.27, 7.23), ('m', [], '3H', 7.21, 7.13), ('tt', ['56.9Hz', '4.5Hz'], '1H', 5.68, 5.68), ('s', [], '2H', 4.34, 4.34), ('d', ['33.1Hz'], '2H', 3.11, 3.11), ('m', [], '2H', 1.81, 1.63), ('m', [], '13H', 1.5, 1.31)] | 25 | 10 | 25 |
10.1021_jacs.2c05356 | N(CCCCC(F)F)(Cc1ccccc1)C(=O)OC(C)(C)C | 14 | 14 | [0.15105939 0.13164064 0.32614466 0.16875001] | [0.14967859 0.18212892 0.50371541 0.19501954] | 19F NMR | 377 MHz | CDCl3 | -115.79--116.14 (m) | null | [([-115.79, -116.14], 'm', None)] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | N(CCCCC(F)F)(Cc1ccccc1)C(=O)OC(C)(C)C | 14 | 14 | [0.15105939 0.13164064 0.32614466 0.16875001] | [0.14967859 0.18212892 0.50371541 0.19501954] | 13C NMR | 126 MHz | CDCl3 | 155.8, 128.6, 127.8, 127.3, 117.3 (t, J = 238.6 Hz), 79.9, 50.7, 46.2, 33.8 (t, J = 20.8 Hz), 28.6, 27.5, 19.5 (t, J = 5.7 Hz) | null | [(155.8, None, None), (128.6, None, None), (127.8, None, None), (127.3, None, None), (117.3, 't', 238.6), (79.9, None, None), (50.7, None, None), (46.2, None, None), (33.8, 't', 20.8), (28.6, None, None), (27.5, None, None), (19.5, 't', 5.7)] | 17 | 13 | 12 |
10.1021_jacs.2c05356 | C[Si](C)(CCCC(F)F)c1ccccc1 | 14 | 14 | [0.15078323 0.53437504 0.30156646 0.56250004] | [0.14802163 0.58984379 0.84836274 0.69609378] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.46 (m, 2H), 7.40-7.33 (m, 3H), 5.77 (tt, J = 56.9, 4.5 Hz, 1H), 1.92-1.73 (m, 2H), 1.49 (dtd, J = 9.9, 8.0, 5.5 Hz, 2H), 0.85-0.74 (m, 2H), 0.29 (s, 6H) | null | [('m', [], '2H', 7.55, 7.46), ('m', [], '3H', 7.4, 7.33), ('tt', ['56.9Hz', '4.5Hz'], '1H', 5.77, 5.77), ('m', [], '2H', 1.92, 1.73), ('dtd', ['9.9Hz', '8.0Hz', '5.5Hz'], '2H', 1.49, 1.49), ('m', [], '2H', 0.85, 0.74), ('s', [], '6H', 0.29, 0.29)] | 18 | 8 | 18 |
10.1021_jacs.2c05356 | C[Si](C)(CCCC(F)F)c1ccccc1 | 14 | 14 | [0.15078323 0.53437504 0.30156646 0.56250004] | [0.14802163 0.58984379 0.84836274 0.69609378] | 19F NMR | 377 MHz | CDCl3 | -116.02 (dt, J = 57.1, 17.5 Hz) | null | [(-116.02, 'dt', [57.1, 17.5])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | C[Si](C)(CCCC(F)F)c1ccccc1 | 14 | 14 | [0.15078323 0.53437504 0.30156646 0.56250004] | [0.14802163 0.58984379 0.84836274 0.69609378] | 13C NMR | 126 MHz | CDCl3 | 138.9, 133.7, 129.2, 128.0, 117.4 (t, J = 239.0 Hz), 37.8 (t, J = 20.2 Hz), 17.0 (t, J = 5.7 Hz), 15.6,-3.1 | null | [(138.9, None, None), (133.7, None, None), (129.2, None, None), (128.0, None, None), (117.4, 't', 239.0), (37.8, 't', 20.2), (17.0, 't', 5.7), (15.6, None, None), (-3.1, None, None)] | 12 | 9 | 9 |
10.1021_jacs.2c05356 | O=P(CCCC(F)F)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.15188787 0.72421881 0.31040356 0.76328131] | [0.14926434 0.7753907 0.4959829 0.78789065] | 1H NMR | 400 MHz | CDCl3 | 7.95-7.67 (m, 4H), 7.63-7.30 (m, 6H), 5.77 (tt, J = 56.5, 4.3 Hz, 1H), 2.38-2.26 (m, 2H), 2.04-1.88 (m, 2H), 1.86-1.72 (m, 2H) | null | [('m', [], '4H', 7.95, 7.67), ('m', [], '6H', 7.63, 7.3), ('tt', ['56.5Hz', '4.3Hz'], '1H', 5.77, 5.77), ('m', [], '2H', 2.38, 2.26), ('m', [], '2H', 2.04, 1.88), ('m', [], '2H', 1.86, 1.72)] | 17 | 7 | 17 |
10.1021_jacs.2c05356 | O=P(CCCC(F)F)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.15188787 0.72421881 0.31040356 0.76328131] | [0.14926434 0.7753907 0.4959829 0.78789065] | 19F NMR | 377 MHz | CDCl3 | -115.98 (dt, J = 56.9, 17.5 Hz) | null | [(-115.98, 'dt', [56.9, 17.5])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | O=P(CCCC(F)F)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.15188787 0.72421881 0.31040356 0.76328131] | [0.14926434 0.7753907 0.4959829 0.78789065] | 31P NMR | 162 MHz | CDCl3 | 31.76 (hept, J = 11.1 Hz) | null | [(31.76, 'hept', 11.1)] | 1 | 1 | 1 |
10.1021_jacs.2c05356 | O=P(CCCC(F)F)(c1ccccc1)c1ccccc1 | 14 | 14 | [0.15188787 0.72421881 0.31040356 0.76328131] | [0.14926434 0.7753907 0.4959829 0.78789065] | 13C NMR | 126 MHz | CDCl3 | 132.8 (d, J = 98.4 Hz), 132.1 (d, J = 3.2 Hz), 130.9 (d, J = 9.2 Hz), 128.9 (d, J = 11.5 Hz), 116.9 (t, J = 239.5 Hz), 34.9 (td, J = 21.2, 13.6 Hz), 29.3 (d, J = 72.2 Hz), 15.1-14.8 (m) | null | [(132.8, 'd', 98.4), (132.1, 'd', 3.2), (130.9, 'd', 9.2), (128.9, 'd', 11.5), (116.9, 't', 239.5), (34.9, 'td', [21.2, 13.6]), (29.3, 'd', 72.2), ([15.1, 14.8], 'm', None)] | 16 | 8 | 8 |
10.1021_jacs.2c05356 | CC1(C)C(C(=O)OCC(F)F)C1(C)C | 15 | 15 | [0.15050707 0.32832032 0.32807778 0.37949221] | [0.14691699 0.20078125 0.84836274 0.30664062] | 1H NMR | 400 MHz | CDCl3 | 5.80 (tt, J = 56.9, 4.5 Hz, 1H), 4.76 (dd, J = 7.3, 6.1 Hz, 2H), 4.64-4.58 (m, 2H), 4.56-4.49 (m, 1H), 3.34 (t, J = 6.4 Hz, 2H), 1.96-1.74 (m, 2H), 1.63-1.54 (m, 2H), 1.50-1.43 (m, 4H) | null | [('tt', ['56.9Hz', '4.5Hz'], '1H', 5.8, 5.8), ('dd', ['7.3Hz', '6.1Hz'], '2H', 4.76, 4.76), ('m', [], '2H', 4.64, 4.58), ('m', [], '1H', 4.56, 4.49), ('t', ['6.4Hz'], '2H', 3.34, 3.34), ('m', [], '2H', 1.96, 1.74), ('m', [], '2H', 1.63, 1.54), ('m', [], '4H', 1.5, 1.43)] | 16 | 4 | 16 |
10.1021_jacs.2c05356 | CC1(C)C(C(=O)OCC(F)F)C1(C)C | 15 | 15 | [0.15050707 0.32832032 0.32807778 0.37949221] | [0.14691699 0.20078125 0.84836274 0.30664062] | 19F NMR | 377 MHz | CDCl3 | -115.88 (dt, J = 57.1, 17.7 Hz) | null | [(-115.88, 'dt', [57.1, 17.7])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | CC1(C)C(C(=O)OCC(F)F)C1(C)C | 15 | 15 | [0.15050707 0.32832032 0.32807778 0.37949221] | [0.14691699 0.20078125 0.84836274 0.30664062] | 13C NMR | 126 MHz | CDCl3 | 117.4 (t, J = 239.0 Hz), 79.0, 72.4, 68.7, 34.1 (t, J = 20.7 Hz), 29.6, 25.8, 22.0 (t, J = 4.7 Hz) | null | [(117.4, 't', 239.0), (79.0, None, None), (72.4, None, None), (68.7, None, None), (34.1, 't', 20.7), (29.6, None, None), (25.8, None, None), (22.0, 't', 4.7)] | 10 | 6 | 8 |
10.1021_jacs.2c05356 | O=C(Cc1cccs1)OCCCCCC(F)F | 17 | 17 | [0.15133554 0.0956543 0.35458912 0.13203126] | [0.14802163 0.16328126 0.85057205 0.28789064] | 1H NMR | 400 MHz | CDCl3 | 7.29 (dd, J = 4.9, 3.0 Hz, 1H), 7.15 (dq, J = 3.0, 1.0 Hz, 1H), 7.04 (dd, J = 5.0, 1.3 Hz, 1H), 5.78 (tt, J = 56.9, 4.5 Hz, 1H), 4.11 (t, J = 6.6 Hz, 2H), 3.65 (s, 2H), 1.89-1.74 (m, 2H), 1.70-1.61 (m, 2H), 1.53-1.33 (m, 4H) | null | [('dd', ['4.9Hz', '3.0Hz'], '1H', 7.29, 7.29), ('dq', ['3.0Hz', '1.0Hz'], '1H', 7.15, 7.15), ('dd', ['5.0Hz', '1.3Hz'], '1H', 7.04, 7.04), ('tt', ['56.9Hz', '4.5Hz'], '1H', 5.78, 5.78), ('t', ['6.6Hz'], '2H', 4.11, 4.11), ('s', [], '2H', 3.65, 3.65), ('m', [], '2H', 1.89, 1.74), ('m', [], '2H', 1.7, 1.61), ('m', [], '4... | 16 | 10 | 16 |
10.1021_jacs.2c05356 | O=C(Cc1cccs1)OCCCCCC(F)F | 17 | 17 | [0.15133554 0.0956543 0.35458912 0.13203126] | [0.14802163 0.16328126 0.85057205 0.28789064] | 19F NMR | 377 MHz | CDCl3 | -115.87 (dt, J = 56.9, 17.6 Hz) | null | [(-115.87, 'dt', [56.9, 17.6])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | O=C(Cc1cccs1)OCCCCCC(F)F | 17 | 17 | [0.15133554 0.0956543 0.35458912 0.13203126] | [0.14802163 0.16328126 0.85057205 0.28789064] | 13C NMR | 126 MHz | CDCl3 | 171.3, 133.8, 128.6, 125.9, 123.0, 117.3 (t, J = 238.9 Hz), 64.7, 36.7, 34.0 (t, J = 20.7 Hz), 28.5, 25.6, 21.8 (t, J = 5.5 Hz) | null | [(171.3, None, None), (133.8, None, None), (128.6, None, None), (125.9, None, None), (123.0, None, None), (117.3, 't', 238.9), (64.7, None, None), (36.7, None, None), (34.0, 't', 20.7), (28.5, None, None), (25.6, None, None), (21.8, 't', 5.5)] | 12 | 12 | 12 |
10.1021_jacs.2c05356 | C(c1ccccc1)C(CO[Si](C)(C)C(C)(C)C)CC(F)F | 17 | 17 | [0.15216403 0.31601565 0.29272935 0.35507815] | [0.14912627 0.36718754 0.57827854 0.38046877] | 1H NMR | 400 MHz | CDCl3 | 7.29-7.22 (m, 2H), 7.20-7.12 (m, 3H), 5.86 (tt, J = 57.1, 4.9 Hz, 1H), 3.51 (dd, J = 10.1, 4.5 Hz, 1H), 3.44 (dd, J = 10.1, 5.2 Hz, 1H), 2.71 (dd, J = 13.6, 7.7 Hz, 1H), 2.55 (dd, J = 13.6, 6.9 Hz, 1H), 2.07-1.70 (m, 3H), 0.88 (s, 9H),-0.00 (s, 3H),-0.01 (s, 3H) | null | [('m', [], '2H', 7.29, 7.22), ('m', [], '3H', 7.2, 7.12), ('tt', ['57.1Hz', '4.9Hz'], '1H', 5.86, 5.86), ('dd', ['10.1Hz', '4.5Hz'], '1H', 3.51, 3.51), ('dd', ['10.1Hz', '5.2Hz'], '1H', 3.44, 3.44), ('dd', ['13.6Hz', '7.7Hz'], '1H', 2.71, 2.71), ('dd', ['13.6Hz', '6.9Hz'], '1H', 2.55, 2.55), ('m', [], '3H', 2.07, 1.7),... | 28 | 10 | 28 |
10.1021_jacs.2c05356 | C(c1ccccc1)C(CO[Si](C)(C)C(C)(C)C)CC(F)F | 17 | 17 | [0.15216403 0.31601565 0.29272935 0.35507815] | [0.14912627 0.36718754 0.57827854 0.38046877] | 19F NMR | 377 MHz | CDCl3 | -113.28--115.55 (m) | null | [([-113.28, -115.55], 'm', None)] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | C(c1ccccc1)C(CO[Si](C)(C)C(C)(C)C)CC(F)F | 17 | 17 | [0.15216403 0.31601565 0.29272935 0.35507815] | [0.14912627 0.36718754 0.57827854 0.38046877] | 13C NMR | 126 MHz | CDCl3 | 139.9, 129.3, 128.5, 126.3, 117.3 (t, J = 238.4 Hz), 64.5, 37.8, 37.5 (t, J = 4.7 Hz), 36.0 (t, J = 20.7 Hz), 26.0,-5.4,-5.4 | null | [(139.9, None, None), (129.3, None, None), (128.5, None, None), (126.3, None, None), (117.3, 't', 238.4), (64.5, None, None), (37.8, None, None), (37.5, 't', 4.7), (36.0, 't', 20.7), (26.0, None, None), (-5.4, None, None), (-5.4, None, None)] | 17 | 12 | 12 |
10.1021_jacs.2c05356 | CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)F | 17 | 17 | [0.15133554 0.72421881 0.30985125 0.76328131] | [0.14912627 0.7753907 0.56778444 0.78789065] | 1H NMR | 400 MHz | CDCl3 | 7.67 (dd, J = 7.9, 1.7 Hz, 4H), 7.49-7.35 (m, 6H), 5.93 (tt, J = 57.0, 4.9 Hz, 1H), 3.62-3.43 (m, 2H), 2.17-1.91 (m, 2H), 1.81-1.64 (m, 1H), 1.08 (s, 9H), 0.99 (d, J = 6.8 Hz, 3H) | null | [('dd', ['7.9Hz', '1.7Hz'], '4H', 7.67, 7.67), ('m', [], '6H', 7.49, 7.35), ('tt', ['57.0Hz', '4.9Hz'], '1H', 5.93, 5.93), ('m', [], '2H', 3.62, 3.43), ('m', [], '2H', 2.17, 1.91), ('m', [], '1H', 1.81, 1.64), ('s', [], '9H', 1.08, 1.08), ('d', ['6.8Hz'], '3H', 0.99, 0.99)] | 28 | 9 | 28 |
10.1021_jacs.2c05356 | CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)F | 17 | 17 | [0.15133554 0.72421881 0.30985125 0.76328131] | [0.14912627 0.7753907 0.56778444 0.78789065] | 19F NMR | 377 MHz | CDCl3 | -108.26--119.83 (m) | null | [([-108.26, -119.83], 'm', None)] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | CC(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)CC(F)F | 17 | 17 | [0.15133554 0.72421881 0.30985125 0.76328131] | [0.14912627 0.7753907 0.56778444 0.78789065] | 13C NMR | 126 MHz | CDCl3 | 135.7, 133.7 (d, J = 2.4 Hz), 129.8, 127.8, 117.3 (t, J = 238.4 Hz), 68.6, 38.1 (t, J = 20.4 Hz), 30.9 (t, J = 5.2 Hz), 27.0, 19.4, 17.0 | null | [(135.7, None, None), (133.7, 'd', 2.4), (129.8, None, None), (127.8, None, None), (117.3, 't', 238.4), (68.6, None, None), (38.1, 't', 20.4), (30.9, 't', 5.2), (27.0, None, None), (19.4, None, None), (17.0, None, None)] | 21 | 11 | 11 |
10.1021_jacs.2c05356 | CC(CCOC(=O)c1ccc(F)cc1)CC(F)F | 18 | 18 | [0.15202594 0.33281253 0.40485019 0.39453129] | [0.15036899 0.40468751 0.50813397 0.41718751] | 1H NMR | 400 MHz | CDCl3 | 8.13-7.93 (m, 2H), 7.21-6.98 (m, 2H), 5.89 (tt, J = 56.8, 4.5 Hz, 1H), 4.36 (td, J = 6.4, 2.6 Hz, 2H), 2.01-1.62 (m, 5H), 1.06 (d, J = 6.5 Hz, 3H) | null | [('m', [], '2H', 8.13, 7.93), ('m', [], '2H', 7.21, 6.98), ('tt', ['56.8Hz', '4.5Hz'], '1H', 5.89, 5.89), ('td', ['6.4Hz', '2.6Hz'], '2H', 4.36, 4.36), ('m', [], '5H', 2.01, 1.62), ('d', ['6.5Hz'], '3H', 1.06, 1.06)] | 15 | 8 | 15 |
10.1021_jacs.2c05356 | CC(CCOC(=O)c1ccc(F)cc1)CC(F)F | 18 | 18 | [0.15202594 0.33281253 0.40485019 0.39453129] | [0.15036899 0.40468751 0.50813397 0.41718751] | 19F NMR | 377 MHz | CDCl3 | -105.70--105.79 (m),-114.61--114.97 (m) | null | [([-105.7, -105.79], 'm', None), ([-114.61, -114.97], 'm', None)] | 3 | 2 | 2 |
10.1021_jacs.2c05356 | CC(CCOC(=O)c1ccc(F)cc1)CC(F)F | 18 | 18 | [0.15202594 0.33281253 0.40485019 0.39453129] | [0.15036899 0.40468751 0.50813397 0.41718751] | 13C NMR | 126 MHz | CDCl3 | 166.3 (d, J = 152.3 Hz), 164.9, 132.2 (d, J = 9.4 Hz), 126.6 (d, J = 3.0 Hz), 116.8 (t, J = 238.8 Hz), 115.6 (d, J = 21.9 Hz), 62.9, 40.9 (t, J = 20.2 Hz), 35.6, 25.3 (t, J = 5.3 Hz), 19.6 | null | [(166.3, 'd', 152.3), (164.9, None, None), (132.2, 'd', 9.4), (126.6, 'd', 3.0), (116.8, 't', 238.8), (115.6, 'd', 21.9), (62.9, None, None), (40.9, 't', 20.2), (35.6, None, None), (25.3, 't', 5.3), (19.6, None, None)] | 13 | 11 | 11 |
10.1021_jacs.2c05356 | C(F)(F)CC1CCN(C(=O)OC(C)(C)C)CC1 | 19 | 19 | [0.15216403 0.18808594 0.32642083 0.22519532] | [0.14967859 0.23828127 0.57606923 0.25117188] | 1H NMR | 400 MHz | CDCl3 | 5.88 (tt, J = 56.5, 4.5 Hz, 1H), 4.08 (brs, 2H), 2.70 (t, J = 12.8 Hz, 2H), 1.84-1.68 (m, 5H), 1.45 (s, 9H), 1.26-1.17 (m, 2H) | null | [('tt', ['56.5Hz', '4.5Hz'], '1H', 5.88, 5.88), ('brs', [], '2H', 4.08, 4.08), ('t', ['12.8Hz'], '2H', 2.7, 2.7), ('m', [], '5H', 1.84, 1.68), ('s', [], '9H', 1.45, 1.45), ('m', [], '2H', 1.26, 1.17)] | 21 | 6 | 21 |
10.1021_jacs.2c05356 | C(F)(F)CC1CCN(C(=O)OC(C)(C)C)CC1 | 19 | 19 | [0.15216403 0.18808594 0.32642083 0.22519532] | [0.14967859 0.23828127 0.57606923 0.25117188] | 19F NMR | 377 MHz | CDCl3 | -109.24--119.83 (m) | null | [([-109.24, -119.83], 'm', None)] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | C(F)(F)CC1CCN(C(=O)OC(C)(C)C)CC1 | 19 | 19 | [0.15216403 0.18808594 0.32642083 0.22519532] | [0.14967859 0.23828127 0.57606923 0.25117188] | 13C NMR | 126 MHz | CDCl3 | 154.9, 116.5 (t, J = 238.9 Hz), 79.6, 43.8, 40.6 (t, J = 20.2 Hz), 32.2, 30.9 (t, J = 5.2 Hz), 28.6 | null | [(154.9, None, None), (116.5, 't', 238.9), (79.6, None, None), (43.8, None, None), (40.6, 't', 20.2), (32.2, None, None), (30.9, 't', 5.2), (28.6, None, None)] | 12 | 8 | 8 |
10.1021_jacs.2c05356 | CC(CC(F)F)C12CC3CC(CC(C3)C1)C2 | 19 | 19 | [0.15133554 0.39003908 0.31040356 0.42890626] | [0.14857395 0.46015626 0.84781045 0.56328128] | 1H NMR | 400 MHz | CDCl3 | 5.83 (tdd, J = 57.3, 6.3, 3.5 Hz, 1H), 2.14-1.93 (m, 4H), 1.79-1.57 (m, 7H), 1.48 (dqt, J = 14.1, 5.0, 2.1 Hz, 6H), 0.90-0.83 (m, 4H) | null | [('tdd', ['57.3Hz', '6.3Hz', '3.5Hz'], '1H', 5.83, 5.83), ('m', [], '4H', 2.14, 1.93), ('m', [], '7H', 1.79, 1.57), ('dqt', ['14.1Hz', '5.0Hz', '2.1Hz'], '6H', 1.48, 1.48), ('m', [], '4H', 0.9, 0.83)] | 22 | 7 | 22 |
10.1021_jacs.2c05356 | CC(CC(F)F)C12CC3CC(CC(C3)C1)C2 | 19 | 19 | [0.15133554 0.39003908 0.31040356 0.42890626] | [0.14857395 0.46015626 0.84781045 0.56328128] | 19F NMR | 377 MHz | CDCl3 | -113.26--115.60 (m) | null | [([-113.26, -115.6], 'm', None)] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | CC(CC(F)F)C12CC3CC(CC(C3)C1)C2 | 19 | 19 | [0.15133554 0.39003908 0.31040356 0.42890626] | [0.14857395 0.46015626 0.84781045 0.56328128] | 13C NMR | 126 MHz | CDCl3 | 118.4 (t, J = 238.5 Hz), 39.2, 37.7 (dd, J = 5.8, 3.4 Hz), 37.4, 35.3 (t, J = 19.8 Hz), 28.7, 13.4 | null | [(118.4, 't', 238.5), (39.2, None, None), (37.7, 'dd', [5.8, 3.4]), (37.4, None, None), (35.3, 't', 19.8), (28.7, None, None), (13.4, None, None)] | 14 | 8 | 7 |
10.1021_jacs.2c05356 | FC(F)C1CCCCCCC1 | 19 | 19 | [0.15105939 0.77578126 0.27533128 0.82187506] | [0.1502309 0.83125004 0.38551901 0.84375007] | 19F NMR | 377 MHz | CDCl3 | -122.83 (dd, J = 57.3, 16.3 Hz) | null | [(-122.83, 'dd', [57.3, 16.3])] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | FC(F)C1CCCCCCC1 | 19 | 19 | [0.15105939 0.77578126 0.27533128 0.82187506] | [0.1502309 0.83125004 0.38551901 0.84375007] | 13C NMR | 126 MHz | CDCl3 | 112.0 (t, J = 242.5 Hz), 41.7 (t, J = 17.9 Hz), 26.6, 26.6, 25.8 (t, J = 4.5 Hz), 25.4 | null | [(112.0, 't', 242.5), (41.7, 't', 17.9), (26.6, None, None), (26.6, None, None), (25.8, 't', 4.5), (25.4, None, None)] | 9 | 6 | 6 |
10.1021_jacs.2c05356 | C(F)(F)[C@H](CCc1ccccc1)C1CCCCC1 | 20 | 20 | [0.15105939 0.65039062 0.32780163 0.70664068] | [0.1474693 0.73750004 0.84946742 0.86250004] | 1H NMR | 400 MHz | CDCl3 | 7.35-7.28 (m, 2H), 7.23-7.17 (m, 3H), 5.85 (td, J = 56.5, 3.6 Hz, 1H), 2.71 (dddd, J = 44.8, 13.9, 10.3, 6.0 Hz, 2H), 1.94-1.52 (m, 9H), 1.32-1.07 (m, 5H) | null | [('m', [], '2H', 7.35, 7.28), ('m', [], '3H', 7.23, 7.17), ('td', ['56.5Hz', '3.6Hz'], '1H', 5.85, 5.85), ('dddd', ['44.8Hz', '13.9Hz', '10.3Hz', '6.0Hz'], '2H', 2.71, 2.71), ('m', [], '9H', 1.94, 1.52), ('m', [], '5H', 1.32, 1.07)] | 22 | 11 | 22 |
10.1021_jacs.2c05356 | C(F)(F)[C@H](CCc1ccccc1)C1CCCCC1 | 20 | 20 | [0.15105939 0.65039062 0.32780163 0.70664068] | [0.1474693 0.73750004 0.84946742 0.86250004] | 19F NMR | 377 MHz | CDCl3 | -117.17 (ddd, J = 279.8, 56.2, 13.8 Hz),-122.18 (ddd, J = 279.9, 56.6, 20.7 Hz) | null | [([-117.17, -117.17], 'ddd', ['279.8Hz', '56.2Hz', '13.8Hz']), ([-122.18, -122.18], 'ddd', ['279.9Hz', '56.6Hz', '20.7Hz'])] | 2 | 1 | 2 |
10.1021_jacs.2c05356 | C(F)(F)[C@H](CCc1ccccc1)C1CCCCC1 | 20 | 20 | [0.15105939 0.65039062 0.32780163 0.70664068] | [0.1474693 0.73750004 0.84946742 0.86250004] | 13C NMR | 126 MHz | CDCl3 | 142.2, 128.5, 126.1, 119.1 (t, J = 242.4 Hz), 47.0 (t, J = 17.5 Hz), 37.8 (q, J = 3.3 Hz), 34.6, 27.0 (t, J = 4.3 Hz), 26.9, 26.8, 26.6 | null | [(142.2, None, None), (128.5, None, None), (126.1, None, None), (119.1, 't', 242.4), (47.0, 't', 17.5), (37.8, 'q', 3.3), (34.6, None, None), (27.0, 't', 4.3), (26.9, None, None), (26.8, None, None), (26.6, None, None)] | 16 | 12 | 11 |
10.1021_jacs.2c05356 | C(F)(F)C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 | 25 | 25 | [0.15188787 0.59492192 0.44903575 0.65195318] | [0.15009283 0.6640625 0.70807361 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 7.09-6.94 (m, 2H), 6.91-6.87 (m, 1H), 5.87 (tt, J = 57.0, 4.9 Hz, 1H), 2.41 (tt, J = 12.2, 3.4 Hz, 1H), 1.95-1.65 (m, 10H), 1.52-1.30 (m, 3H), 1.21-0.97 (m, 8H) | null | [('m', [], '2H', 7.09, 6.94), ('m', [], '1H', 6.91, 6.87), ('tt', ['57.0Hz', '4.9Hz'], '1H', 5.87, 5.87), ('tt', ['12.2Hz', '3.4Hz'], '1H', 2.41, 2.41), ('m', [], '10H', 1.95, 1.65), ('m', [], '3H', 1.52, 1.3), ('m', [], '8H', 1.21, 0.97)] | 26 | 17 | 26 |
10.1021_jacs.2c05356 | C(F)(F)C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 | 25 | 25 | [0.15188787 0.59492192 0.44903575 0.65195318] | [0.15009283 0.6640625 0.70807361 0.67734381] | 19F NMR | 377 MHz | CDCl3 | -114.52 (dt, J = 57.1, 17.8 Hz),-132.94--140.68 (m),-140.47--147.79 (m) | null | [(-114.52, 'dt', [57.1, 17.8]), ([-132.94, -140.68], 'm', None), ([-140.47, -147.79], 'm', None)] | 4 | 3 | 3 |
10.1021_jacs.2c05356 | C(F)(F)C[C@H]1CC[C@H]([C@H]2CC[C@H](c3ccc(F)c(F)c3)CC2)CC1 | 25 | 25 | [0.15188787 0.59492192 0.44903575 0.65195318] | [0.15009283 0.6640625 0.70807361 0.67734381] | 13C NMR | 126 MHz | CDCl3 | 151.3(d, J = 12.7 Hz), 149.6 (d, J = 12.9 Hz), 149.3 (d, J = 12.5 Hz), 147.7 (d, J = 12.7 Hz), 144.9 (t, J = 4.2 Hz), 122.6 (dd, J = 5.6, 3.2 Hz), 117.1 (t, J = 238.3 Hz), 116.9 (d, J = 16.9 Hz), 115.5 (d, J = 16.7 Hz), 44.0, 43.0, 42.8, 41.5 (t, J = 19.8 Hz), 34.7, 33.5, 32.8 (t, J = 5.1 Hz), 30.6, 30.3, 29.8, 29.7, 2... | null | [(151.3, 'd', 12.7), (149.6, 'd', 12.9), (149.3, 'd', 12.5), (147.7, 'd', 12.7), (144.9, 't', 4.2), (122.6, 'dd', [5.6, 3.2]), (117.1, 't', 238.3), (116.9, 'd', 16.9), (115.5, 'd', 16.7), (44.0, None, None), (43.0, None, None), (42.8, None, None), (41.5, 't', 19.8), (34.7, None, None), (33.5, None, None), (32.8, 't', 5... | 20 | 20 | 21 |
10.1021_jacs.2c05356 | c1(CCCCC(F)(F)C(=O)OCC)ccccc1 | 28 | 28 | [0.1516117 0.68828128 0.34575201 0.70703132] | [0.14967859 0.71953128 0.44793112 0.73281251] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.27 (m, 2H), 7.23-7.14 (m, 3H), 4.31 (q, J = 7.2 Hz, 2H), 2.67-2.58 (m, 2H), 2.20-1.97 (m, 2H), 1.69 (p, J = 7.5 Hz, 2H), 1.57-1.44 (m, 2H), 1.33 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.23, 7.14), ('q', ['7.2Hz'], '2H', 4.31, 4.31), ('m', [], '2H', 2.67, 2.58), ('m', [], '2H', 2.2, 1.97), ('p', ['7.5Hz'], '2H', 1.69, 1.69), ('m', [], '2H', 1.57, 1.44), ('t', ['7.2Hz'], '3H', 1.33, 1.33)] | 18 | 9 | 18 |
10.1021_jacs.2c05356 | c1(CCCCC(F)(F)C(=O)OCC)ccccc1 | 28 | 28 | [0.1516117 0.68828128 0.34575201 0.70703132] | [0.14967859 0.71953128 0.44793112 0.73281251] | 19F NMR | 377 MHz | CDCl3 | -105.83 (t, J = 16.8 Hz) | null | [(-105.83, 't', 16.8)] | 2 | 1 | 1 |
10.1021_jacs.2c05356 | c1(CCCCC(F)(F)C(=O)OCC)ccccc1 | 28 | 28 | [0.1516117 0.68828128 0.34575201 0.70703132] | [0.14967859 0.71953128 0.44793112 0.73281251] | 13C NMR | 126 MHz | CDCl3 | 164.5 (t, J = 33.0 Hz), 142.0, 128.5, 126.0, 116.4 (t, J = 250.0 Hz), 62.9, 35.6, 34.5 (t, J = 23.2 Hz), 31.0, 21.2 (t, J = 4.3 Hz), 14.1 | null | [(164.5, 't', 33.0), (142.0, None, None), (128.5, None, None), (126.0, None, None), (116.4, 't', 250.0), (62.9, None, None), (35.6, None, None), (34.5, 't', 23.2), (31.0, None, None), (21.2, 't', 4.3), (14.1, None, None)] | 14 | 12 | 11 |
10.1021_jacs.2c05356 | c1(CCCCC(F)C(=O)OCC)ccccc1 | 29 | 29 | [0.1516117 0.09536133 0.34989441 0.11367188] | [0.1474693 0.14492188 0.84891508 0.26875001] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.19 (m, 2H), 7.17-7.10 (m, 3H), 4.84 (ddd, J = 49.3, 6.5, 5.3 Hz, 1H), 4.20 (q, J = 7.1 Hz, 2H), 2.59 (t, J = 7.6 Hz, 2H), 1.97-1.78 (m, 2H), 1.74-1.56 (m, 2H), 1.52-1.40 (m, 2H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.28, 7.19), ('m', [], '3H', 7.17, 7.1), ('ddd', ['49.3Hz', '6.5Hz', '5.3Hz'], '1H', 4.84, 4.84), ('q', ['7.1Hz'], '2H', 4.2, 4.2), ('t', ['7.6Hz'], '2H', 2.59, 2.59), ('m', [], '2H', 1.97, 1.78), ('m', [], '2H', 1.74, 1.56), ('m', [], '2H', 1.52, 1.4), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 19 | 10 | 19 |
10.1021_jacs.2c05356 | c1(CCCCC(F)C(=O)OCC)ccccc1 | 29 | 29 | [0.1516117 0.09536133 0.34989441 0.11367188] | [0.1474693 0.14492188 0.84891508 0.26875001] | 19F NMR | 377 MHz | CDCl3 | -188.36--196.37 (m) | null | [([-188.36, -196.37], 'm', None)] | 1 | 1 | 1 |
10.1021_jacs.2c05356 | c1(CCCCC(F)C(=O)OCC)ccccc1 | 29 | 29 | [0.1516117 0.09536133 0.34989441 0.11367188] | [0.1474693 0.14492188 0.84891508 0.26875001] | 13C NMR | 126 MHz | CDCl3 | 170.2 (d, J = 23.8 Hz), 142.3, 128.5, 128.4, 125.9, 89.1 (d, J = 184.0 Hz), 61.5, 35.8, 32.4 (d, J = 21.0 Hz), 31.0, 24.2 (d, J = 3.0 Hz), 14.3 | null | [(170.2, 'd', 23.8), (142.3, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (89.1, 'd', 184.0), (61.5, None, None), (35.8, None, None), (32.4, 'd', 21.0), (31.0, None, None), (24.2, 'd', 3.0), (14.3, None, None)] | 14 | 12 | 12 |
10.1039_b922489k | c1ccc(-c2noc3ccccc23)cc1 | 1 | 1 | [0.45659929 0.18691408 0.54228075 0.27988283] | [0.11774292 0.30937503 0.88279547 0.43750004] | 1H NMR | 400 MHz | CDCl3 | 8.04-7.97 (m, 2H), 7.94 (d, J = 8.0 Hz, 1H), 7.66-7.52 (m, 5H), 7.39 (t, J = 7.5 Hz, 1H) | null | [('m', [], '2H', 8.04, 7.97), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('m', [], '5H', 7.66, 7.52), ('t', ['7.5Hz'], '1H', 7.39, 7.39)] | 9 | 7 | 9 |
10.1039_b922489k | c1ccc(-c2noc3ccccc23)cc1 | 1 | 1 | [0.45659929 0.18691408 0.54228075 0.27988283] | [0.11774292 0.30937503 0.88279547 0.43750004] | 13C NMR | 100 MHz | CDCl3 | 163.7, 157.2, 130.1, 129.7, 129.1 (2C), 128.8, 127.9 (2C), 123.8, 122.1, 120.4, 110.0 | null | [(163.7, None, None), (157.2, None, None), (130.1, None, None), (129.7, None, None), (129.1, None, None), (128.8, None, None), (127.9, None, None), (123.8, None, None), (122.1, None, None), (120.4, None, None), (110.0, None, None)] | 13 | 11 | 11 |
10.1039_b922489k | [O-][n+]1onc(-c2ccccc2)c1-c1ccccc1 | 1 | 1 | [0.43946297 0.60234378 0.56052261 0.67578132] | [0.11884849 0.69609378 0.88279547 0.79296882] | 1H NMR | 400 MHz | CDCl3 | 7.56-7.51 (m, 5H), 7.49-7.43 (m, 5H) | null | [('m', [], '5H', 7.56, 7.51), ('m', [], '5H', 7.49, 7.43)] | 10 | 6 | 10 |
10.1039_b922489k | [O-][n+]1onc(-c2ccccc2)c1-c1ccccc1 | 1 | 1 | [0.43946297 0.60234378 0.56052261 0.67578132] | [0.11884849 0.69609378 0.88279547 0.79296882] | 13C NMR | 100 MHz | CDCl3 | 156.2, 131.0, 130.6, 129.1, 129.0, 128.7, 128.3, 126.7, 122.9 | null | [(156.2, None, None), (131.0, None, None), (130.6, None, None), (129.1, None, None), (129.0, None, None), (128.7, None, None), (128.3, None, None), (126.7, None, None), (122.9, None, None)] | 14 | 10 | 9 |
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