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.7b02443 | c1(CCC(C)=C=CCO[Si](C)(C)C(C)(C)C)ccccc1 | 8 | 8 | [0.6771437 0.69101568 0.82737464 0.77851567] | [0.1474693 0.82578131 0.84891508 0.89609381] | 13C NMR | 400 MHz | CDCl3 | 200.8, 142.1, 128.4, 128.2, 125.7, 100.2, 91.6, 62.3, 35.6, 33.9, 25.9, 19.0, 18.3,-5.04,-5.08 | null | [(200.8, None, None), (142.1, None, None), (128.4, None, None), (128.2, None, None), (125.7, None, None), (100.2, None, None), (91.6, None, None), (62.3, None, None), (35.6, None, None), (33.9, None, None), (25.9, None, None), (19.0, None, None), (18.3, None, None), (-5.04, None, None), (-5.08, None, None)] | 19 | 14 | 15 |
10.1021_acs.orglett.7b02443 | O(CC=C=C(C)C(C)C)[Si](C)(C)C(C)(C)C | 9 | 9 | [0.6799053 0.47851566 0.8268223 0.5464844 ] | [0.1474693 0.59531252 0.84836274 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 199.7, 106.8, 91.8, 62.5, 31.9, 25.9, 21.5, 21.3, 18.4, 17.0,-5.04,-5.08 | null | [(199.7, None, None), (106.8, None, None), (91.8, None, None), (62.5, None, None), (31.9, None, None), (25.9, None, None), (21.5, None, None), (21.3, None, None), (18.4, None, None), (17.0, None, None), (-5.04, None, None), (-5.08, None, None)] | 14 | 10 | 12 |
10.1021_acs.orglett.7b02443 | O(CC=C=C1CCC2(CC1)OCCO2)[Si](C)(C)C(C)(C)C | 15 | 15 | [0.6428999 0.73906253 0.84394423 0.81718753] | [0.17784689 0.88046881 0.84725811 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 198.0, 108.2, 101.1, 90.1, 64.3, 62.3, 35.2, 28.3, 25.9, 18.3,-5.1 | null | [(198.0, None, None), (108.2, None, None), (101.1, None, None), (90.1, None, None), (64.3, None, None), (62.3, None, None), (35.2, None, None), (28.3, None, None), (25.9, None, None), (18.3, None, None), (-5.1, None, None)] | 17 | 11 | 11 |
10.1021_acs.orglett.7b02443 | c1(C(C=C=C(C)C)O[Si](C)(C)C(C)(C)C)ccccc1 | 16 | 16 | [0.54016846 0.45781253 0.65284167 0.50312504] | [0.1474693 0.54765628 0.85112439 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 200.6, 144.8, 128.0, 126.7, 125.6, 96.8, 94.8, 74.3, 25.9, 20.6, 20.2, 18.3,-4.4,-5.0 | null | [(200.6, None, None), (144.8, None, None), (128.0, None, None), (126.7, None, None), (125.6, None, None), (96.8, None, None), (94.8, None, None), (74.3, None, None), (25.9, None, None), (20.6, None, None), (20.2, None, None), (18.3, None, None), (-4.4, None, None), (-5.0, None, None)] | 18 | 12 | 14 |
10.1021_acs.orglett.7b02443 | O(C(C)C=C=C1CCCCC1)[Si](C)(C)C(C)(C)C | 17 | 17 | [0.66941125 0.29453127 0.83731635 0.36171876] | [0.14802163 0.41640626 0.84836274 0.71015629] | 13C NMR | 100 MHz | CDCl3 | 196.5, 103.9, 95.0, 68.3, 31.5, 31.3, 27.4, 27.3, 26.1, 25.9, 24.7, 18.3,-4.5,-4.9 | null | [(196.5, None, None), (103.9, None, None), (95.0, None, None), (68.3, None, None), (31.5, None, None), (31.3, None, None), (27.4, None, None), (27.3, None, None), (26.1, None, None), (25.9, None, None), (24.7, None, None), (18.3, None, None), (-4.5, None, None), (-4.9, None, None)] | 16 | 11 | 14 |
10.1021_acs.orglett.7b02443 | c1(C(C=C=C2CCCCC2)O[Si](C)(C)C(C)(C)C)ccccc1 | 18 | 18 | [0.6616788 0.10009767 0.8295839 0.16708985] | [0.1474693 0.22343751 0.84781045 0.57109378] | 13C NMR | 100 MHz | CDCl3 | 197.6, 144.8, 127.9, 126.7, 125.7, 104.1, 94.7, 74.6, 31.4, 31.1, 27.3, 27.2, 26.0, 25.9, 18.3,-4.4,-4.9 | null | [(197.6, None, None), (144.8, None, None), (127.9, None, None), (126.7, None, None), (125.7, None, None), (104.1, None, None), (94.7, None, None), (74.6, None, None), (31.4, None, None), (31.1, None, None), (27.3, None, None), (27.2, None, None), (26.0, None, None), (25.9, None, None), (18.3, None, None), (-4.4, None, ... | 21 | 14 | 17 |
10.1021_acs.orglett.7b02443 | O=C1c2ccccc2C(=O)N1CC=C=C1CCCCC1 | 19 | 19 | [0.65946949 0.37851565 0.84504885 0.45195315] | [0.14802163 0.50156252 0.85057205 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 197.5, 167.7, 133.8, 132.2, 123.1, 106.8, 84.3, 36.9, 30.9, 26.9, 25.7 | null | [(197.5, None, None), (167.7, None, None), (133.8, None, None), (132.2, None, None), (123.1, None, None), (106.8, None, None), (84.3, None, None), (36.9, None, None), (30.9, None, None), (26.9, None, None), (25.7, None, None)] | 17 | 11 | 11 |
10.1021_acs.orglett.7b02443 | O(C)c1ccc(C=C=C2CCCCC2)cc1 | 21 | 21 | [0.6616788 0.09453125 0.84504885 0.15527344] | [0.14802163 0.20429688 0.84836274 0.49648439] | 13C NMR | 100 MHz | CDCl3 | 198.9, 158.3, 128.5, 127.5, 114.0, 106.4, 91.7, 55.3, 31.5, 27.7, 26.1 | null | [(198.9, None, None), (158.3, None, None), (128.5, None, None), (127.5, None, None), (114.0, None, None), (106.4, None, None), (91.7, None, None), (55.3, None, None), (31.5, None, None), (27.7, None, None), (26.1, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.7b02443 | O(CC=C1CCCCC1)[Si](C)(C)C(C)(C)C | 23 | 23 | [0.67493444 0.09003907 0.84283955 0.15625 ] | [0.14691699 0.20429688 0.85167668 0.44179689] | 13C NMR | 100 MHz | CDCl3 | 197.9, 103.6, 89.6, 62.7, 31.3, 27.3, 26.1, 26.0, 18.4,-5.0 | null | [(197.9, None, None), (103.6, None, None), (89.6, None, None), (62.7, None, None), (31.3, None, None), (27.3, None, None), (26.1, None, None), (26.0, None, None), (18.4, None, None), (-5.0, None, None)] | 14 | 9 | 10 |
10.1021_acs.orglett.7b02443 | c1([C@@H](C=C=C2CCCCC2)O[Si](C)(C)C(C)(C)C)ccccc1 | 23 | 23 | [0.67935301 0.54453127 0.82516533 0.61171876] | [0.14691699 0.66718754 0.84836274 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 197.6, 144.8, 128.0, 126.7, 125.7, 104.1, 94.7, 74.6, 31.5, 31.1, 27.3, 27.2, 26.1, 25.9, 18.4,-4.3,-4.9 | null | [(197.6, None, None), (144.8, None, None), (128.0, None, None), (126.7, None, None), (125.7, None, None), (104.1, None, None), (94.7, None, None), (74.6, None, None), (31.5, None, None), (31.1, None, None), (27.3, None, None), (27.2, None, None), (26.1, None, None), (25.9, None, None), (18.4, None, None), (-4.3, None, ... | 21 | 14 | 17 |
10.1021_acscatal.9b00037 | Cc1ccc2c(c1)NCCN2 | 4 | 4 | [0.1488501 0.1248047 0.2416398 0.17636719] | [0.1474693 0.1810547 0.84946742 0.21191408] | 1H NMR | 400 MHz | CDCl3 | 6.40 (q, J = 4.0 Hz, 2H), 6.32 (s, 1H), 3.38 (s, 5H), 2.17 (s, 3H) | null | [('q', ['4.0Hz'], '2H', 6.4, 6.4), ('s', [], '1H', 6.32, 6.32), ('s', [], '5H', 3.38, 3.38), ('s', [], '3H', 2.17, 2.17)] | 12 | 8 | 11 |
10.1021_acscatal.9b00037 | Clc1ccc2c(c1)NCCN2 | 4 | 4 | [0.15078323 0.38476566 0.25241002 0.43554691] | [0.14857395 0.44062501 0.83289784 0.47187504] | 1H NMR | 400 MHz | CDCl3 | 6.50 (dd, J = 8.4, 2.4 Hz, 1H), 6.44 (d, J = 2.0 Hz, 1H), 6.38 (d, J = 8.0 Hz, 1H), 3.51 (s, 2H), 3.38 (s, 4H) | null | [('dd', ['8.4Hz', '2.4Hz'], '1H', 6.5, 6.5), ('d', ['2.0Hz'], '1H', 6.44, 6.44), ('d', ['8.0Hz'], '1H', 6.38, 6.38), ('s', [], '2H', 3.51, 3.51), ('s', [], '4H', 3.38, 3.38)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | Brc1ccc2c(c1)NCCN2 | 4 | 4 | [0.15050707 0.51640628 0.2430206 0.56328128] | [0.14857395 0.57031254 0.84725811 0.62031254] | 1H NMR | 400 MHz | CDCl3 | 6.63 (dd, J = 8.4, 2.0 Hz, 1H), 6.57 (d, J = 2.0 Hz, 1H), 6.32 (d, J = 8.4 Hz, 1H), 3.67 (s, 2H), 3.36 (s, 4H) | null | [('dd', ['8.4Hz', '2.0Hz'], '1H', 6.63, 6.63), ('d', ['2.0Hz'], '1H', 6.57, 6.57), ('d', ['8.4Hz'], '1H', 6.32, 6.32), ('s', [], '2H', 3.67, 3.67), ('s', [], '4H', 3.36, 3.36)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | c1(S(c2ccc3nccnc3c2)(=O)=O)ccccc1 | 4 | 4 | [0.15078323 0.63437506 0.26842729 0.68593751] | [0.14857395 0.70000003 0.84836274 0.78593753] | 1H NMR | 400 MHz | CDCl3 | 8.97 (s, 2H), 8.79 (s, 1H), 8.26-8.18 (m, 2H), 8.05 (d, J = 7.6 Hz, 2H), 7.61 (t, J = 7.2 Hz, 1H), 7.55 (t, J = 7.6 Hz, 2H) | null | [('s', [], '2H', 8.97, 8.97), ('s', [], '1H', 8.79, 8.79), ('m', [], '2H', 8.26, 8.18), ('d', ['7.6Hz'], '2H', 8.05, 8.05), ('t', ['7.2Hz'], '1H', 7.61, 7.61), ('t', ['7.6Hz'], '2H', 7.55, 7.55)] | 10 | 8 | 10 |
10.1021_acscatal.9b00037 | c1(S(c2ccc3nccnc3c2)(=O)=O)ccccc1 | 4 | 4 | [0.15078323 0.63437506 0.26842729 0.68593751] | [0.14857395 0.70000003 0.84836274 0.78593753] | 13C NMR | 101 MHz | CDCl3 | 147.5, 146.7, 144.5, 142.9, 142.1, 140.7, 133.8, 131.5, 130.5, 129.6, 128.1, 127.0 | null | [(147.5, None, None), (146.7, None, None), (144.5, None, None), (142.9, None, None), (142.1, None, None), (140.7, None, None), (133.8, None, None), (131.5, None, None), (130.5, None, None), (129.6, None, None), (128.1, None, None), (127.0, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00037 | Cc1ccc(S(=O)(=O)c2ccc3nccnc3c2)cc1 | 4 | 4 | [0.15078323 0.81640632 0.31150819 0.87421879] | [0.1502309 0.88593754 0.84725811 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.94 (s, 2H), 8.75 (s, 1H), 8.22-8.15 (m, 2H), 7.91 (d, J = 8.0 Hz, 2H), 7.32 (d, J = 8.0 Hz, 2H), 2.39 (s, 3H) | null | [('s', [], '2H', 8.94, 8.94), ('s', [], '1H', 8.75, 8.75), ('m', [], '2H', 8.22, 8.15), ('d', ['8.0Hz'], '2H', 7.91, 7.91), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('s', [], '3H', 2.39, 2.39)] | 12 | 8 | 12 |
10.1021_acscatal.9b00037 | Cc1ccc(S(=O)(=O)c2ccc3nccnc3c2)cc1 | 4 | 4 | [0.15078323 0.81640632 0.31150819 0.87421879] | [0.1502309 0.88593754 0.84725811 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 147.4, 146.6, 144.9, 144.4, 143.3, 142.1, 137.7, 131.4, 130.2, 128.1, 126.9, 21.6 | null | [(147.4, None, None), (146.6, None, None), (144.9, None, None), (144.4, None, None), (143.3, None, None), (142.1, None, None), (137.7, None, None), (131.4, None, None), (130.2, None, None), (128.1, None, None), (126.9, None, None), (21.6, None, None)] | 15 | 13 | 12 |
10.1021_acscatal.9b00037 | COc1ccc(S(=O)(=O)c2ccc3nccnc3c2)cc1 | 5 | 5 | [0.15105939 0.21210938 0.32918243 0.27539064] | [0.14802163 0.28203126 0.85278131 0.36875002] | 1H NMR | 400 MHz | CDCl3 | 8.96 (d, J = 1.2 Hz, 2H), 8.74 (d, J = 1.6 Hz, 1H), 8.23-8.14 (m, 2H), 7.97 (d, J = 8.9 Hz, 2H), 7.00 (d, J = 8.8 Hz, 2H), 3.85 (s, 3H) | null | [('d', ['1.2Hz'], '2H', 8.96, 8.96), ('d', ['1.6Hz'], '1H', 8.74, 8.74), ('m', [], '2H', 8.23, 8.14), ('d', ['8.9Hz'], '2H', 7.97, 7.97), ('d', ['8.8Hz'], '2H', 7.0, 7.0), ('s', [], '3H', 3.85, 3.85)] | 12 | 8 | 12 |
10.1021_acscatal.9b00037 | COc1ccc(S(=O)(=O)c2ccc3nccnc3c2)cc1 | 5 | 5 | [0.15105939 0.21210938 0.32918243 0.27539064] | [0.14802163 0.28203126 0.85278131 0.36875002] | 13C NMR | 101 MHz | CDCl3 | 163.9, 147.3, 146.6, 144.4, 143.6, 142.1, 132.0, 131.3, 130.3, 129.9, 126.9, 114.8, 55.7 | null | [(163.9, None, None), (147.3, None, None), (146.6, None, None), (144.4, None, None), (143.6, None, None), (142.1, None, None), (132.0, None, None), (131.3, None, None), (130.3, None, None), (129.9, None, None), (126.9, None, None), (114.8, None, None), (55.7, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2ccccc2c1)c1ccc2nccnc2c1 | 5 | 5 | [0.14995474 0.41796879 0.32890626 0.47578129] | [0.14857395 0.48750004 0.84781045 0.57500003] | 13C NMR | 101 MHz | CDCl3 | 147.4, 146.7, 144.5, 143.0, 142.1, 137.5, 135.2, 132.3, 131.5, 130.5, 130.0, 129.8, 129.5, 129.5, 128.0, 127.9, 127.1, 122.7 | null | [(147.4, None, None), (146.7, None, None), (144.5, None, None), (143.0, None, None), (142.1, None, None), (137.5, None, None), (135.2, None, None), (132.3, None, None), (131.5, None, None), (130.5, None, None), (130.0, None, None), (129.8, None, None), (129.5, None, None), (129.5, None, None), (128.0, None, None), (127... | 18 | 18 | 18 |
10.1021_acscatal.9b00037 | Cc1cc(C)c(S(=O)(=O)c2ccc3nccnc3c2)c(C)c1 | 5 | 5 | [0.15133554 0.65937504 0.31206053 0.71718751] | [0.14912627 0.72734378 0.84836274 0.81484376] | 1H NMR | 400 MHz | CDCl3 | 8.87 (s, 2H), 8.48 (d, J = 1.6 Hz, 1H), 8.13 (d, J = 8.8 Hz, 1H), 8.01 (dd, J = 8.8, 1.6 Hz, 1H), 6.90 (s, 2H), 2.55 (s, 6H), 2.23 (s, 3H) | null | [('s', [], '2H', 8.87, 8.87), ('d', ['1.6Hz'], '1H', 8.48, 8.48), ('d', ['8.8Hz'], '1H', 8.13, 8.13), ('dd', ['8.8Hz', '1.6Hz'], '1H', 8.01, 8.01), ('s', [], '2H', 6.9, 6.9), ('s', [], '6H', 2.55, 2.55), ('s', [], '3H', 2.23, 2.23)] | 16 | 8 | 16 |
10.1021_acscatal.9b00037 | Cc1cc(C)c(S(=O)(=O)c2ccc3nccnc3c2)c(C)c1 | 5 | 5 | [0.15133554 0.65937504 0.31206053 0.71718751] | [0.14912627 0.72734378 0.84836274 0.81484376] | 13C NMR | 101 MHz | CDCl3 | 147.2, 146.6, 144.7, 144.3, 144.1, 141.9, 140.4, 132.8, 132.5, 131.1, 128.5, 126.0, 22.9, 21.1 | null | [(147.2, None, None), (146.6, None, None), (144.7, None, None), (144.3, None, None), (144.1, None, None), (141.9, None, None), (140.4, None, None), (132.8, None, None), (132.5, None, None), (131.1, None, None), (128.5, None, None), (126.0, None, None), (22.9, None, None), (21.1, None, None)] | 17 | 14 | 14 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc(F)cc1)c1ccc2nccnc2c1 | 6 | 6 | [0.15078323 0.13750001 0.30929893 0.20078125] | [0.14802163 0.20898439 0.84781045 0.2964844 ] | 1H NMR | 400 MHz | CDCl3 | 8.98 (s, 2H), 8.78 (d, J = 1.2 Hz, 1H), 8.24 (d, J = 8.8 Hz, 1H), 8.19 (dd, J = 8.8, 1.6 Hz, 1H), 8.12-8.02 (m, 2H), 7.22 (t, J = 8.4 Hz, 2H) | null | [('s', [], '2H', 8.98, 8.98), ('d', ['1.2Hz'], '1H', 8.78, 8.78), ('d', ['8.8Hz'], '1H', 8.24, 8.24), ('dd', ['8.8Hz', '1.6Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 8.12, 8.02), ('t', ['8.4Hz'], '2H', 7.22, 7.22)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc(F)cc1)c1ccc2nccnc2c1 | 6 | 6 | [0.15078323 0.13750001 0.30929893 0.20078125] | [0.14802163 0.20898439 0.84781045 0.2964844 ] | 13C NMR | 101 MHz | CDCl3 | 165.8 (d, J = 256 Hz), 147.5, 146.8, 144.6, 142.7, 142.1, 136.8 (d, J = 3.5 Hz), 131.6, 131.0 (d, J = 9.6 Hz), 130.5, 126.8, 116.9 (d, J = 23 Hz) | null | [(165.8, 'd', 256.0), (147.5, None, None), (146.8, None, None), (144.6, None, None), (142.7, None, None), (142.1, None, None), (136.8, 'd', 3.5), (131.6, None, None), (131.0, 'd', 9.6), (130.5, None, None), (126.8, None, None), (116.9, 'd', 23.0)] | 14 | 12 | 12 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2nccnc2c1)c1ccccc1F | 6 | 6 | [0.1502309 0.34101563 0.28554919 0.40507815] | [0.14857395 0.41210941 0.84836274 0.5183594 ] | 1H NMR | 400 MHz | CDCl3 | 8.99 (s, 2H), 8.86 (s, 1H), 8.31-8.23 (m, 2H), 8.20 (t, J =8.0 Hz, 1H), 7.63 (q, J = 6.4 Hz, 1H), 7.39 (t, J = 8.0 Hz, 1H), 7.13 (t, J = 9.2 Hz, 1H) | null | [('s', [], '2H', 8.99, 8.99), ('s', [], '1H', 8.86, 8.86), ('m', [], '2H', 8.31, 8.23), ('t', ['8.0Hz'], '1H', 8.2, 8.2), ('q', ['6.4Hz'], '1H', 7.63, 7.63), ('t', ['8.0Hz'], '1H', 7.39, 7.39), ('t', ['9.2Hz'], '1H', 7.13, 7.13)] | 9 | 9 | 9 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2nccnc2c1)c1ccccc1F | 6 | 6 | [0.1502309 0.34101563 0.28554919 0.40507815] | [0.14857395 0.41210941 0.84836274 0.5183594 ] | 13C NMR | 101 MHz | CDCl3 | 159.3 (d, J = 256 Hz), 147.6, 146.7, 144.8, 142.0 (d, J = 4.2 Hz), 136.6 (d, J = 8.4 Hz), 131.4 (d, J = 1.5 Hz), 131.2, 130.0, 128.7, 128.6, 127.2 (d, J = 1.8 Hz), 124.9 (d, J = 4.0 Hz), 117.5 (d, J = 20 Hz) | null | [(159.3, 'd', 256.0), (147.6, None, None), (146.7, None, None), (144.8, None, None), (142.0, 'd', 4.2), (136.6, 'd', 8.4), (131.4, 'd', 1.5), (131.2, None, None), (130.0, None, None), (128.7, None, None), (128.6, None, None), (127.2, 'd', 1.8), (124.9, 'd', 4.0), (117.5, 'd', 20.0)] | 14 | 14 | 14 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc(Cl)cc1)c1ccc2nccnc2c1 | 6 | 6 | [0.1502309 0.56328128 0.32089764 0.62734376] | [0.14912627 0.63515626 0.84891508 0.72265632] | 1H NMR | 400 MHz | CDCl3 | 8.98 (s, 2H), 8.78 (d, J = 1.6 Hz, 1H), 8.24 (d, J = 8.8 Hz, 1H), 8.18 (dd, J = 8.8, 1.8 Hz, 1H), 7.98 (d, J = 8.0 Hz, 2H), 7.52 (d, J = 8.4 Hz, 2H) | null | [('s', [], '2H', 8.98, 8.98), ('d', ['1.6Hz'], '1H', 8.78, 8.78), ('d', ['8.8Hz'], '1H', 8.24, 8.24), ('dd', ['8.8Hz', '1.8Hz'], '1H', 8.18, 8.18), ('d', ['8.0Hz'], '2H', 7.98, 7.98), ('d', ['8.4Hz'], '2H', 7.52, 7.52)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc(Cl)cc1)c1ccc2nccnc2c1 | 6 | 6 | [0.1502309 0.56328128 0.32089764 0.62734376] | [0.14912627 0.63515626 0.84891508 0.72265632] | 13C NMR | 101 MHz | CDCl3 | 147.6, 146.8, 144.6, 142.5, 142.1, 140.6, 139.2, 131.7, 130.6, 129.9, 129.5, 126.9 | null | [(147.6, None, None), (146.8, None, None), (144.6, None, None), (142.5, None, None), (142.1, None, None), (140.6, None, None), (139.2, None, None), (131.7, None, None), (130.6, None, None), (129.9, None, None), (129.5, None, None), (126.9, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc(Br)cc1)c1ccc2nccnc2c1 | 6 | 6 | [0.15105939 0.76796876 0.32062147 0.83125004] | [0.14857395 0.83906254 0.84891508 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 8.89 (s, 2H), 8.69 (s, 1H), 8.16 (d, J = 8.8 Hz, 1H), 8.09 (dd, J = 8.8, 1.6 Hz, 1H), 7.82 (d, J = 8.4 Hz, 2H), 7.59 (d, J = 8.4 Hz, 2H) | null | [('s', [], '2H', 8.89, 8.89), ('s', [], '1H', 8.69, 8.69), ('d', ['8.8Hz'], '1H', 8.16, 8.16), ('dd', ['8.8Hz', '1.6Hz'], '1H', 8.09, 8.09), ('d', ['8.4Hz'], '2H', 7.82, 7.82), ('d', ['8.4Hz'], '2H', 7.59, 7.59)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc(Br)cc1)c1ccc2nccnc2c1 | 6 | 6 | [0.15105939 0.76796876 0.32062147 0.83125004] | [0.14857395 0.83906254 0.84891508 0.90781256] | 13C NMR | 101 MHz | CDCl3 | 147.6, 146.8, 144.6, 142.4, 142.1, 139.8, 132.9, 131.7, 130.6, 129.6, 129.2, 126.8 | null | [(147.6, None, None), (146.8, None, None), (144.6, None, None), (142.4, None, None), (142.1, None, None), (139.8, None, None), (132.9, None, None), (131.7, None, None), (130.6, None, None), (129.6, None, None), (129.2, None, None), (126.8, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00037 | C(c1ccc(S(c2ccc3nccnc3c2)(=O)=O)cc1)(F)(F)F | 7 | 7 | [0.15105939 0.12832032 0.32863012 0.19199219] | [0.14857395 0.20039063 0.84836274 0.28710939] | 1H NMR | 400 MHz | CDCl3 | 8.99 (s, 2H), 8.83 (s, 1H), 8.27 (d, J = 8.8 Hz, 1H), 8.24-8.15 (m, 3H), 7.82 (d, J = 8.0 Hz, 2H) | null | [('s', [], '2H', 8.99, 8.99), ('s', [], '1H', 8.83, 8.83), ('d', ['8.8Hz'], '1H', 8.27, 8.27), ('m', [], '3H', 8.24, 8.15), ('d', ['8.0Hz'], '2H', 7.82, 7.82)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | C(c1ccc(S(c2ccc3nccnc3c2)(=O)=O)cc1)(F)(F)F | 7 | 7 | [0.15105939 0.12832032 0.32863012 0.19199219] | [0.14857395 0.20039063 0.84836274 0.28710939] | 13C NMR | 101 MHz | CDCl3 | 147.7, 146.9, 144.7, 144.4, 142.1, 141.8, 135.4 (d, J = 33 Hz), 131.8, 131.1, 128.6, 126.9, 126.7(q, J = 3.6 Hz), 123.0 (d, J = 271 Hz) | null | [(147.7, None, None), (146.9, None, None), (144.7, None, None), (144.4, None, None), (142.1, None, None), (141.8, None, None), (135.4, 'd', 33.0), (131.8, None, None), (131.1, None, None), (128.6, None, None), (126.9, None, None), (126.7, 'q', 3.6), (123.0, 'd', 271.0)] | 15 | 13 | 13 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2nccnc2c1)c1cccs1 | 7 | 7 | [0.15078323 0.55703126 0.28554919 0.61484381] | [0.14802163 0.625 0.84946742 0.71171878] | 1H NMR | 400 MHz | CDCl3 | 8.98 (s, 2H), 8.82 (s, 1H), 8.26 (t, J = 8.0 Hz, 2H), 7.82 (d, J = 2.4 Hz, 1H), 7.72 (d, J = 4.4 Hz, 1H), 7.14 (t, J = 4.0 Hz, 1H) | null | [('s', [], '2H', 8.98, 8.98), ('s', [], '1H', 8.82, 8.82), ('t', ['8.0Hz'], '2H', 8.26, 8.26), ('d', ['2.4Hz'], '1H', 7.82, 7.82), ('d', ['4.4Hz'], '1H', 7.72, 7.72), ('t', ['4.0Hz'], '1H', 7.14, 7.14)] | 8 | 8 | 8 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2nccnc2c1)c1cccs1 | 7 | 7 | [0.15078323 0.55703126 0.28554919 0.61484381] | [0.14802163 0.625 0.84946742 0.71171878] | 13C NMR | 101 MHz | CDCl3 | 147.5, 146.7, 144.6, 143.2, 142.1, 141.9, 134.9, 134.3, 131.5, 130.1, 128.2, 126.7 | null | [(147.5, None, None), (146.7, None, None), (144.6, None, None), (143.2, None, None), (142.1, None, None), (141.9, None, None), (134.9, None, None), (134.3, None, None), (131.5, None, None), (130.1, None, None), (128.2, None, None), (126.7, None, None)] | 12 | 12 | 12 |
10.1021_acscatal.9b00037 | Cc1noc(C)c1S(=O)(=O)c1ccc2nccnc2c1 | 8 | 8 | [0.15050707 0.17451173 0.29466246 0.23710939] | [0.14802163 0.24492189 0.84946742 0.33164065] | 1H NMR | 400 MHz | CDCl3 | 9.01 (s, 2H), 8.74 (d, J = 1.2 Hz, 1H), 8.30 (d, J = 8.8 Hz, 1H), 8.15 (dd, J = 8.8, 1.6 Hz, 1H), 2.80 (s, 3H), 2.41 (s, 3H) | null | [('s', [], '2H', 9.01, 9.01), ('d', ['1.2Hz'], '1H', 8.74, 8.74), ('d', ['8.8Hz'], '1H', 8.3, 8.3), ('dd', ['8.8Hz', '1.6Hz'], '1H', 8.15, 8.15), ('s', [], '3H', 2.8, 2.8), ('s', [], '3H', 2.41, 2.41)] | 11 | 7 | 11 |
10.1021_acscatal.9b00037 | Cc1noc(C)c1S(=O)(=O)c1ccc2nccnc2c1 | 8 | 8 | [0.15050707 0.17451173 0.29466246 0.23710939] | [0.14802163 0.24492189 0.84946742 0.33164065] | 13C NMR | 101 MHz | CDCl3 | 174.6, 157.6, 147.7, 146.9, 144.8, 142.8, 142.0, 131.9, 129.8, 126.0, 116.9, 12.9, 10.9 | null | [(174.6, None, None), (157.6, None, None), (147.7, None, None), (146.9, None, None), (144.8, None, None), (142.8, None, None), (142.0, None, None), (131.9, None, None), (129.8, None, None), (126.0, None, None), (116.9, None, None), (12.9, None, None), (10.9, None, None)] | 13 | 13 | 13 |
10.1021_acscatal.9b00037 | CS(=O)(=O)c1ccc2nccnc2c1 | 8 | 8 | [0.15105939 0.38769535 0.25959018 0.43281251] | [0.14802163 0.43984376 0.84946742 0.50937502] | 1H NMR | 400 MHz | CDCl3 | 9.00 (s, 2H), 8.76 (d, J = 1.8 Hz, 1H), 8.30 (d, J = 8.8 Hz, 1H), 8.23 (dd, J = 8.8, 2.0 Hz, 1H), 3.19 (s, 3H) | null | [('s', [], '2H', 9.0, 9.0), ('d', ['1.8Hz'], '1H', 8.76, 8.76), ('d', ['8.8Hz'], '1H', 8.3, 8.3), ('dd', ['8.8Hz', '2.0Hz'], '1H', 8.23, 8.23), ('s', [], '3H', 3.19, 3.19)] | 8 | 6 | 8 |
10.1021_acscatal.9b00037 | CS(=O)(=O)c1ccc2nccnc2c1 | 8 | 8 | [0.15105939 0.38769535 0.25959018 0.43281251] | [0.14802163 0.43984376 0.84946742 0.50937502] | 13C NMR | 101 MHz | CDCl3 | 147.7, 146.9, 144.8, 142.0, 141.6, 131.6, 130.6, 126.6, 44.4 | null | [(147.7, None, None), (146.9, None, None), (144.8, None, None), (142.0, None, None), (141.6, None, None), (131.6, None, None), (130.6, None, None), (126.6, None, None), (44.4, None, None)] | 9 | 9 | 9 |
10.1021_acscatal.9b00037 | CCS(=O)(=O)c1ccc2nccnc2c1 | 8 | 8 | [0.15078323 0.56328128 0.27671208 0.60859379] | [0.14802163 0.61562501 0.85112439 0.70156251] | 1H NMR | 400 MHz | CDCl3 | 9.03 (s, 2H), 8.76 (d, J = 2.0 Hz, 1H), 8.32 (d, J = 8.8 Hz, 1H), 8.22 (dd, J = 8.8, 1.6 Hz, 1H), 3.27 (q, J = 7.2 Hz, 2H), 1.35 (t, J = 7.2 Hz, 3H) | null | [('s', [], '2H', 9.03, 9.03), ('d', ['2.0Hz'], '1H', 8.76, 8.76), ('d', ['8.8Hz'], '1H', 8.32, 8.32), ('dd', ['8.8Hz', '1.6Hz'], '1H', 8.22, 8.22), ('q', ['7.2Hz'], '2H', 3.27, 3.27), ('t', ['7.2Hz'], '3H', 1.35, 1.35)] | 10 | 7 | 10 |
10.1021_acscatal.9b00037 | CCS(=O)(=O)c1ccc2nccnc2c1 | 8 | 8 | [0.15078323 0.56328128 0.27671208 0.60859379] | [0.14802163 0.61562501 0.85112439 0.70156251] | 13C NMR | 101 MHz | CDCl3 | 147.7, 146.8, 144.8, 142.0, 139.7, 131.6, 131.4, 127.3, 50.6, 7.5 | null | [(147.7, None, None), (146.8, None, None), (144.8, None, None), (142.0, None, None), (139.7, None, None), (131.6, None, None), (131.4, None, None), (127.3, None, None), (50.6, None, None), (7.5, None, None)] | 10 | 10 | 10 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2nccnc2c1)C1CC1 | 8 | 8 | [0.15133554 0.76328131 0.27671208 0.81640632] | [0.14802163 0.82968756 0.85167668 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 9.01 (s, 2H), 8.73 (d, J = 1.6 Hz, 1H), 8.31 (d, J = 8.8 Hz, 1H), 8.22 (dd, J = 8.8, 1.6 Hz, 1H), 2.63-2.56 (m, 1H), 1.50-1.43 (m, 2H), 1.16-1.09 (m, 2H) | null | [('s', [], '2H', 9.01, 9.01), ('d', ['1.6Hz'], '1H', 8.73, 8.73), ('d', ['8.8Hz'], '1H', 8.31, 8.31), ('dd', ['8.8Hz', '1.6Hz'], '1H', 8.22, 8.22), ('m', [], '1H', 2.63, 2.56), ('m', [], '2H', 1.5, 1.43), ('m', [], '2H', 1.16, 1.09)] | 10 | 7 | 10 |
10.1021_acscatal.9b00037 | O=S(=O)(c1ccc2nccnc2c1)C1CC1 | 8 | 8 | [0.15133554 0.76328131 0.27671208 0.81640632] | [0.14802163 0.82968756 0.85167668 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 147.5, 146.7, 144.7, 142.1, 141.9, 131.4, 130.5, 127.0, 32.8, 6.3 | null | [(147.5, None, None), (146.7, None, None), (144.7, None, None), (142.1, None, None), (141.9, None, None), (131.4, None, None), (130.5, None, None), (127.0, None, None), (32.8, None, None), (6.3, None, None)] | 11 | 10 | 10 |
10.1021_acscatal.9b00037 | CC1C(S(C2C=CC=CC=2)(=O)=O)=CC2C(=NC=CN=2)C=1 | 9 | 9 | [0.15105939 0.13359376 0.26815112 0.18632814] | [0.14857395 0.19951173 0.85167668 0.26835939] | 1H NMR | 400 MHz | CDCl3 | 8.97 (s, 1H), 8.93 (s, 2H), 7.96 (d, J = 6.4 Hz, 3H), 7.63 (t, J = 7.2 Hz, 1H), 7.55 (t, J = 7.6 Hz, 2H), 2.66 (s, 3H) | null | [('s', [], '1H', 8.97, 8.97), ('s', [], '2H', 8.93, 8.93), ('d', ['6.4Hz'], '3H', 7.96, 7.96), ('t', ['7.2Hz'], '1H', 7.63, 7.63), ('t', ['7.6Hz'], '2H', 7.55, 7.55), ('s', [], '3H', 2.66, 2.66)] | 12 | 8 | 12 |
10.1021_acscatal.9b00037 | CC1C(S(C2C=CC=CC=2)(=O)=O)=CC2C(=NC=CN=2)C=1 | 9 | 9 | [0.15105939 0.13359376 0.26815112 0.18632814] | [0.14857395 0.19951173 0.85167668 0.26835939] | 13C NMR | 101 MHz | CDCl3 | 147.6, 146.0, 144.8, 141.4, 140.7, 140.1, 137.8, 133.7, 132.7, 132.2, 129.3, 128.2, 20.5 | null | [(147.6, None, None), (146.0, None, None), (144.8, None, None), (141.4, None, None), (140.7, None, None), (140.1, None, None), (137.8, None, None), (133.7, None, None), (132.7, None, None), (132.2, None, None), (129.3, None, None), (128.2, None, None), (20.5, None, None)] | 15 | 13 | 13 |
10.1021_acscatal.9b00037 | COc1ccc(S(=O)(=O)c2cc3nccnc3cc2C)cc1 | 9 | 9 | [0.15105939 0.31328128 0.32945857 0.37695316] | [0.14967859 0.38437502 0.85001971 0.47031252] | 1H NMR | 400 MHz | CDCl3 | 8.83 (s, 2H), 8.79 (s, 1H), 7.87 (s, 1H), 7.81 (d, J = 8.0 Hz, 2H), 6.93 (d, J = 8.0 Hz, 2H), 3.80 (s, 3H), 2.62 (s, 3H) | null | [('s', [], '2H', 8.83, 8.83), ('s', [], '1H', 8.79, 8.79), ('s', [], '1H', 7.87, 7.87), ('d', ['8.0Hz'], '2H', 7.81, 7.81), ('d', ['8.0Hz'], '2H', 6.93, 6.93), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.62, 2.62)] | 14 | 8 | 14 |
10.1021_acscatal.9b00037 | COc1ccc(S(=O)(=O)c2cc3nccnc3cc2C)cc1 | 9 | 9 | [0.15105939 0.31328128 0.32945857 0.37695316] | [0.14967859 0.38437502 0.85001971 0.47031252] | 13C NMR | 101 MHz | CDCl3 | 163.8, 147.4, 145.9, 144.6, 142.3, 140.8, 137.8, 132.5, 131.5, 131.3, 130.6, 114.6, 55.7, 20.5 | null | [(163.8, None, None), (147.4, None, None), (145.9, None, None), (144.6, None, None), (142.3, None, None), (140.8, None, None), (137.8, None, None), (132.5, None, None), (131.5, None, None), (131.3, None, None), (130.6, None, None), (114.6, None, None), (55.7, None, None), (20.5, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 9 | 9 | [0.15105939 0.52656254 0.32918243 0.59062503] | [0.14802163 0.59804689 0.84836274 0.68554695] | 1H NMR | 400 MHz | CDCl3 | 8.92 (s, 1H), 8.86 (s, 2H), 8.00 (d, J = 8.0 Hz, 2H), 7.88 (s, 1H), 7.72 (d, J = 8.0 Hz, 2H), 2.56 (s, 3H) | null | [('s', [], '1H', 8.92, 8.92), ('s', [], '2H', 8.86, 8.86), ('d', ['8.0Hz'], '2H', 8.0, 8.0), ('s', [], '1H', 7.88, 7.88), ('d', ['8.0Hz'], '2H', 7.72, 7.72), ('s', [], '3H', 2.56, 2.56)] | 11 | 7 | 11 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)c1ccc(C(F)(F)F)cc1 | 9 | 9 | [0.15105939 0.52656254 0.32918243 0.59062503] | [0.14802163 0.59804689 0.84836274 0.68554695] | 13C NMR | 101 MHz | CDCl3 | 147.9, 146.2, 145.0, 143.9, 140.7, 140.4, 137.6, 135.3(d, J = 33 Hz), 133.0, 132.7, 128.7, 126.5 (q, J = 3.6 Hz), 123.0 (d, J = 271 Hz), 20.5 | null | [(147.9, None, None), (146.2, None, None), (145.0, None, None), (143.9, None, None), (140.7, None, None), (140.4, None, None), (137.6, None, None), (135.3, 'd', 33.0), (133.0, None, None), (132.7, None, None), (128.7, None, None), (126.5, 'q', 3.6), (123.0, 'd', 271.0), (20.5, None, None)] | 16 | 14 | 14 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)c1cccnc1 | 9 | 9 | [0.1502309 0.73984381 0.28554919 0.80390629] | [0.14912627 0.81015631 0.84836274 0.89765629] | 1H NMR | 400 MHz | CDCl3 | 9.16 (s, 1H), 9.02 (s, 1H), 8.96 (s, 2H), 8.86 (d, J = 4.8 Hz, 1H), 8.24 (d, J = 8.0 Hz, 1H), 7.99 (s, 1H), 7.51 (dd, J = 8.0, 5.2 Hz, 1H), 2.69 (s, 3H) | null | [('s', [], '1H', 9.16, 9.16), ('s', [], '1H', 9.02, 9.02), ('s', [], '2H', 8.96, 8.96), ('d', ['4.8Hz'], '1H', 8.86, 8.86), ('d', ['8.0Hz'], '1H', 8.24, 8.24), ('s', [], '1H', 7.99, 7.99), ('dd', ['8.0Hz', '5.2Hz'], '1H', 7.51, 7.51), ('s', [], '3H', 2.69, 2.69)] | 11 | 9 | 11 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)c1cccnc1 | 9 | 9 | [0.1502309 0.73984381 0.28554919 0.80390629] | [0.14912627 0.81015631 0.84836274 0.89765629] | 13C NMR | 101 MHz | CDCl3 | 154.1, 149.1, 147.9, 146.3, 145.0, 140.7, 140.6, 137.4, 136.9, 135.8, 133.0, 132.7, 123.9, 20.5 | null | [(154.1, None, None), (149.1, None, None), (147.9, None, None), (146.3, None, None), (145.0, None, None), (140.7, None, None), (140.6, None, None), (137.4, None, None), (136.9, None, None), (135.8, None, None), (133.0, None, None), (132.7, None, None), (123.9, None, None), (20.5, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)c1c(C)noc1C | 10 | 10 | [0.15105939 0.16484376 0.29383398 0.22890626] | [0.14802163 0.23593752 0.84781045 0.3230469 ] | 1H NMR | 400 MHz | CDCl3 | 8.96 (d, J = 7.2 Hz, 2H), 8.87 (s, 1H), 8.04 (s, 1H), 2.74 (d, J = 6.0 Hz, 6H), 2.23 (s, 3H) | null | [('d', ['7.2Hz'], '2H', 8.96, 8.96), ('s', [], '1H', 8.87, 8.87), ('s', [], '1H', 8.04, 8.04), ('d', ['6.0Hz'], '6H', 2.74, 2.74), ('s', [], '3H', 2.23, 2.23)] | 13 | 7 | 13 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)c1c(C)noc1C | 10 | 10 | [0.15105939 0.16484376 0.29383398 0.22890626] | [0.14802163 0.23593752 0.84781045 0.3230469 ] | 13C NMR | 101 MHz | CDCl3 | 174.8, 157.7, 147.9, 146.3, 144.7, 141.2, 140.5, 137.3, 133.1, 131.7, 115.7, 19.9, 13.0, 10.7 | null | [(174.8, None, None), (157.7, None, None), (147.9, None, None), (146.3, None, None), (144.7, None, None), (141.2, None, None), (140.5, None, None), (137.3, None, None), (133.1, None, None), (131.7, None, None), (115.7, None, None), (19.9, None, None), (13.0, None, None), (10.7, None, None)] | 14 | 14 | 14 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)C1CC1 | 10 | 10 | [0.15078323 0.38320314 0.27671208 0.43632815] | [0.14802163 0.44921879 0.85167668 0.53515629] | 1H NMR | 400 MHz | CDCl3 | 8.84 (d, J = 9.6 Hz, 2H), 8.66 (s, 1H), 7.97 (s, 1H), 2.89 (s, 3H), 2.70-2.62 (m, 1H), 1.37-1.32 (m, 2H), 1.05 (t, J = 6.4 Hz, 2H) | null | [('d', ['9.6Hz'], '2H', 8.84, 8.84), ('s', [], '1H', 8.66, 8.66), ('s', [], '1H', 7.97, 7.97), ('s', [], '3H', 2.89, 2.89), ('m', [], '1H', 2.7, 2.62), ('m', [], '2H', 1.37, 1.32), ('t', ['6.4Hz'], '2H', 1.05, 1.05)] | 12 | 7 | 12 |
10.1021_acscatal.9b00037 | Cc1cc2nccnc2cc1S(=O)(=O)C1CC1 | 10 | 10 | [0.15078323 0.38320314 0.27671208 0.43632815] | [0.14802163 0.44921879 0.85167668 0.53515629] | 13C NMR | 101 MHz | CDCl3 | 147.5, 146.0, 144.5, 141.2, 140.7, 137.6, 132.7, 131.5, 31.9, 20.9, 6.5 | null | [(147.5, None, None), (146.0, None, None), (144.5, None, None), (141.2, None, None), (140.7, None, None), (137.6, None, None), (132.7, None, None), (131.5, None, None), (31.9, None, None), (20.9, None, None), (6.5, None, None)] | 12 | 11 | 11 |
10.1021_acscatal.9b00037 | c1(S(c2ccc3nc(C)c(C)nc3c2)(=O)=O)ccccc1 | 10 | 10 | [0.15133554 0.59726565 0.28637767 0.64882814] | [0.14912627 0.66171881 0.84946742 0.73203131] | 13C NMR | 101 MHz | CDCl3 | 156.8, 155.8, 142.8, 141.5, 141.1, 140.2, 133.5, 130.1, 129.4, 127.9, 125.9, 23.4, 23.3 | null | [(156.8, None, None), (155.8, None, None), (142.8, None, None), (141.5, None, None), (141.1, None, None), (140.2, None, None), (133.5, None, None), (130.1, None, None), (129.4, None, None), (127.9, None, None), (125.9, None, None), (23.4, None, None), (23.3, None, None)] | 16 | 14 | 13 |
10.1021_acscatal.9b00037 | Cc1nc2ccc(S(=O)(=O)C3CC3)cc2nc1C | 10 | 10 | [0.15105939 0.79062506 0.29521478 0.84375007] | [0.14802163 0.85781251 0.84946742 0.90781256] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.12 (q, J = 8.8 Hz, 2H), 2.79 (d, J = 2.4 Hz, 6H), 2.60-2.52 (m, 1H), 1.46-1.40 (m, 2H), 1.08 (q, J = 7.2 Hz, 2H) | null | [('s', [], '1H', 8.58, 8.58), ('q', ['8.8Hz'], '2H', 8.12, 8.12), ('d', ['2.4Hz'], '6H', 2.79, 2.79), ('m', [], '1H', 2.6, 2.52), ('m', [], '2H', 1.46, 1.4), ('q', ['7.2Hz'], '2H', 1.08, 1.08)] | 14 | 7 | 14 |
10.1021_acscatal.9b00037 | Cc1nc2ccc(S(=O)(=O)C3CC3)cc2nc1C | 10 | 10 | [0.15105939 0.79062506 0.29521478 0.84375007] | [0.14802163 0.85781251 0.84946742 0.90781256] | 13C NMR | 101 MHz | CDCl3 | 156.8, 155.8, 143.0, 140.6, 140.2, 130.0, 129.4, 125.9, 32.9, 23.5, 23.3, 6.2 | null | [(156.8, None, None), (155.8, None, None), (143.0, None, None), (140.6, None, None), (140.2, None, None), (130.0, None, None), (129.4, None, None), (125.9, None, None), (32.9, None, None), (23.5, None, None), (23.3, None, None), (6.2, None, None)] | 13 | 12 | 12 |
10.1021_acscatal.9b00037 | Cc1nc2ccc(S(=O)(=O)c3c(C)noc3C)cc2nc1C | 11 | 11 | [0.15050707 0.17451173 0.31095588 0.23789065] | [0.14802163 0.24453126 0.84725811 0.3152344 ] | 1H NMR | 400 MHz | CDCl3 | 8.58 (s, 1H), 8.13 (d, J = 8.4 Hz, 1H), 8.04 (d, J = 8.4 Hz, 1H), 2.78 (s, 9H), 2.38 (s, 3H) | null | [('s', [], '1H', 8.58, 8.58), ('d', ['8.4Hz'], '1H', 8.13, 8.13), ('d', ['8.4Hz'], '1H', 8.04, 8.04), ('s', [], '9H', 2.78, 2.78), ('s', [], '3H', 2.38, 2.38)] | 15 | 7 | 15 |
10.1021_acscatal.9b00037 | Cc1nc2ccc(S(=O)(=O)c3c(C)noc3C)cc2nc1C | 11 | 11 | [0.15050707 0.17451173 0.31095588 0.23789065] | [0.14802163 0.24453126 0.84725811 0.3152344 ] | 13C NMR | 101 MHz | CDCl3 | 174.3, 157.7, 157.2, 156.1, 143.1, 141.4, 140.1, 130.5, 128.7, 124.9, 117.3, 23.5, 23.3, 12.9, 10.9 | null | [(174.3, None, None), (157.7, None, None), (157.2, None, None), (156.1, None, None), (143.1, None, None), (141.4, None, None), (140.1, None, None), (130.5, None, None), (128.7, None, None), (124.9, None, None), (117.3, None, None), (23.5, None, None), (23.3, None, None), (12.9, None, None), (10.9, None, None)] | 15 | 15 | 15 |
10.1021_acscatal.9b00037 | c1(S(c2cc3nccnc3cc2Cl)(=O)=O)ccccc1 | 12 | 12 | [0.15105939 0.24570315 0.26815112 0.29570314] | [0.14802163 0.30136721 0.85057205 0.38730471] | 1H NMR | 400 MHz | CDCl3 | 9.09 (s, 1H), 8.89 (dd, J = 9.6, 1.6 Hz, 2H), 8.09 (s, 1H), 7.94 (d, J = 7.6 Hz, 2H), 7.56 (t, J = 7.2 Hz, 1H), 7.46 (t, J = 7.6 Hz, 2H) | null | [('s', [], '1H', 9.09, 9.09), ('dd', ['9.6Hz', '1.6Hz'], '2H', 8.89, 8.89), ('s', [], '1H', 8.09, 8.09), ('d', ['7.6Hz'], '2H', 7.94, 7.94), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('t', ['7.6Hz'], '2H', 7.46, 7.46)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | c1(S(c2cc3nccnc3cc2Cl)(=O)=O)ccccc1 | 12 | 12 | [0.15105939 0.24570315 0.26815112 0.29570314] | [0.14802163 0.30136721 0.85057205 0.38730471] | 13C NMR | 101 MHz | CDCl3 | 148.2, 146.8, 145.0, 140.8, 140.0, 139.3, 134.0, 134.0, 132.4, 132.0, 129.1, 128.9 | null | [(148.2, None, None), (146.8, None, None), (145.0, None, None), (140.8, None, None), (140.0, None, None), (139.3, None, None), (134.0, None, None), (134.0, None, None), (132.4, None, None), (132.0, None, None), (129.1, None, None), (128.9, None, None)] | 14 | 12 | 12 |
10.1021_acscatal.9b00037 | c1(S(c2cc3nccnc3cc2Br)(=O)=O)ccccc1 | 12 | 12 | [0.15133554 0.43203126 0.26842729 0.48046879] | [0.14857395 0.48671876 0.84836274 0.57343754] | 1H NMR | 400 MHz | CDCl3 | 9.12 (s, 1H), 8.93 (s, 1H), 8.89 (s, 1H), 8.35 (s, 1H), 7.94 (d, J = 8.0 Hz, 2H), 7.56 (t, J = 7.2 Hz, 1H), 7.46 (t, J = 7.2 Hz, 2H) | null | [('s', [], '1H', 9.12, 9.12), ('s', [], '1H', 8.93, 8.93), ('s', [], '1H', 8.89, 8.89), ('s', [], '1H', 8.35, 8.35), ('d', ['8.0Hz'], '2H', 7.94, 7.94), ('t', ['7.2Hz'], '1H', 7.56, 7.56), ('t', ['7.2Hz'], '2H', 7.46, 7.46)] | 9 | 7 | 9 |
10.1021_acscatal.9b00037 | c1(S(c2cc3nccnc3cc2Br)(=O)=O)ccccc1 | 12 | 12 | [0.15133554 0.43203126 0.26842729 0.48046879] | [0.14857395 0.48671876 0.84836274 0.57343754] | 13C NMR | 101 MHz | CDCl3 | 148.2, 146.9, 145.0, 141.1, 141.1, 139.1, 136.4, 134.2, 133.9, 129.1, 129.0, 119.7 | null | [(148.2, None, None), (146.9, None, None), (145.0, None, None), (141.1, None, None), (141.1, None, None), (139.1, None, None), (136.4, None, None), (134.2, None, None), (133.9, None, None), (129.1, None, None), (129.0, None, None), (119.7, None, None)] | 14 | 12 | 12 |
10.1021_ol5014262 | COc1ccc(C=O)cc1 | 2 | 2 | [0.0942785 0.70156252 0.24997704 0.80781255] | [0.09099265 0.83828127 0.90689346 0.89296877] | 1H NMR | 400 MHz | CDCl3 | 9.81 (s, 1H), 7.77 (d, J = 8.6 Hz, 2H), 6.93 (d, J = 8.5 Hz, 2H), 3.81 (s, 3H) | null | [('s', [], '1H', 9.81, 9.81), ('d', ['8.6Hz'], '2H', 7.77, 7.77), ('d', ['8.5Hz'], '2H', 6.93, 6.93), ('s', [], '3H', 3.81, 3.81)] | 8 | 4 | 8 |
10.1021_ol5014262 | Cc1ccc(C=O)cc1 | 3 | 3 | [0.09453125 0.12910157 0.24163604 0.21054688] | [0.0889706 0.24492189 0.90689346 0.33789066] | 1H NMR | 400 MHz | CDCl3 | 9.95 (s, 1H), 7.77 (d, J = 7.9 Hz, 2H), 7.32 (d, J = 7.8 Hz, 2H), 2.43 (s, 3H) | null | [('s', [], '1H', 9.95, 9.95), ('d', ['7.9Hz'], '2H', 7.77, 7.77), ('d', ['7.8Hz'], '2H', 7.32, 7.32), ('s', [], '3H', 2.43, 2.43)] | 8 | 4 | 8 |
10.1021_ol5014262 | Cc1ccc(C=O)cc1 | 3 | 3 | [0.09453125 0.12910157 0.24163604 0.21054688] | [0.0889706 0.24492189 0.90689346 0.33789066] | 13C NMR | 101 MHz | CDCl3 | 192.0, 145.6, 134.2, 129.9, 129.8, 21.9 | null | [(192.0, None, None), (145.6, None, None), (134.2, None, None), (129.9, None, None), (129.8, None, None), (21.9, None, None)] | 8 | 6 | 6 |
10.1021_ol5014262 | CC(C)(C)c1ccc(C=O)cc1 | 3 | 3 | [0.09396255 0.57109378 0.26994486 0.67734381] | [0.08998162 0.69765627 0.90588239 0.79140627] | 1H NMR | 400 MHz | CDCl3 | 9.98 (s, 1H), 7.82 (d, J = 8.5 Hz, 2H), 7.55 (d, J = 8.3 Hz, 2H), 1.36 (s, 9H) | null | [('s', [], '1H', 9.98, 9.98), ('d', ['8.5Hz'], '2H', 7.82, 7.82), ('d', ['8.3Hz'], '2H', 7.55, 7.55), ('s', [], '9H', 1.36, 1.36)] | 14 | 4 | 14 |
10.1021_ol5014262 | CC(C)(C)c1ccc(C=O)cc1 | 3 | 3 | [0.09396255 0.57109378 0.26994486 0.67734381] | [0.08998162 0.69765627 0.90588239 0.79140627] | 13C NMR | 101 MHz | CDCl3 | 192.0, 158.4, 134.1, 129.7, 126.0, 35.4, 31.1 | null | [(192.0, None, None), (158.4, None, None), (134.1, None, None), (129.7, None, None), (126.0, None, None), (35.4, None, None), (31.1, None, None)] | 11 | 7 | 7 |
10.1021_ol5014262 | O=Cc1ccc(F)cc1 | 3 | 4 | [0.09453125 0.80625006 0.24770223 0.89375005] | [0.0889706 0.08120118 0.90689346 0.17500001] | 1H NMR | 400 MHz | CDCl3 | 9.97 (s, 1H), 7.99-7.83 (m, 2H), 7.21 (t, J = 8.6 Hz, 2H) | null | [('s', [], '1H', 9.97, 9.97), ('m', [], '2H', 7.99, 7.83), ('t', ['8.6Hz'], '2H', 7.21, 7.21)] | 5 | 3 | 5 |
10.1021_ol5014262 | O=Cc1ccc(F)cc1 | 3 | 4 | [0.09453125 0.80625006 0.24770223 0.89375005] | [0.0889706 0.08120118 0.90689346 0.17500001] | 13C NMR | 151 MHz | CDCl3 | 190.6, 167.5, 165.8, 133.0, 133.1, 132.4, 132.3, 116.5, 116.4 | null | [(190.6, None, None), (167.5, None, None), (165.8, None, None), (133.0, None, None), (133.1, None, None), (132.4, None, None), (132.3, None, None), (116.5, None, None), (116.4, None, None)] | 7 | 5 | 9 |
10.1021_ol5014262 | O=Cc1ccc(Cl)cc1 | 4 | 4 | [0.09630056 0.19023439 0.25958182 0.27851563] | [0.26185663 0.27187502 0.28005515 0.28203126] | 1H NMR | 400 MHz | CDCl3 | 9.97 (s, 1H), 7.82 (d, J = 8.6 Hz, 2H), 7.50 (d, J = 8.3 Hz, 2H) | null | [('s', [], '1H', 9.97, 9.97), ('d', ['8.6Hz'], '2H', 7.82, 7.82), ('d', ['8.3Hz'], '2H', 7.5, 7.5)] | 5 | 3 | 5 |
10.1021_ol5014262 | O=Cc1ccc(Cl)cc1 | 4 | 4 | [0.09630056 0.19023439 0.25958182 0.27851563] | [0.26185663 0.27187502 0.28005515 0.28203126] | 13C NMR | 101 MHz | CDCl3 | 191.0, 141.1, 134.8, 131.0, 129.6 | null | [(191.0, None, None), (141.1, None, None), (134.8, None, None), (131.0, None, None), (129.6, None, None)] | 7 | 5 | 5 |
10.1021_ol5014262 | O=Cc1ccc([N+](=O)[O-])cc1 | 4 | 4 | [0.09434169 0.41484378 0.27424175 0.5070313 ] | [0.27853862 0.50039064 0.29673715 0.51054691] | 1H NMR | 400 MHz | CDCl3 | 10.15 (s, 1H), 8.38 (d, J = 8.2 Hz, 2H), 8.07 (d, J = 8.2 Hz, 2H) | null | [('s', [], '1H', 10.15, 10.15), ('d', ['8.2Hz'], '2H', 8.38, 8.38), ('d', ['8.2Hz'], '2H', 8.07, 8.07)] | 5 | 3 | 5 |
10.1021_ol5014262 | O=Cc1ccc([N+](=O)[O-])cc1 | 4 | 4 | [0.09434169 0.41484378 0.27424175 0.5070313 ] | [0.27853862 0.50039064 0.29673715 0.51054691] | 13C NMR | 101 MHz | CDCl3 | 190.5, 151.3, 140.2, 130.7, 124.5 | null | [(190.5, None, None), (151.3, None, None), (140.2, None, None), (130.7, None, None), (124.5, None, None)] | 7 | 5 | 5 |
10.1021_ol5014262 | O=Cc1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.09200368 0.64726566 0.29623164 0.76679692] | [0.300023 0.7597657 0.31872703 0.76992189] | 1H NMR | 400 MHz | CDCl3 | 10.05 (s, 1H), 7.95 (d, J = 8.1 Hz, 2H), 7.74 (d, J = 8.1 Hz, 2H), 7.64 (d, J = 7.4 Hz, 2H), 7.49 (t, J = 7.5 Hz, 2H), 7.42 (t, J = 7.2 Hz, 1H) | null | [('s', [], '1H', 10.05, 10.05), ('d', ['8.1Hz'], '2H', 7.95, 7.95), ('d', ['8.1Hz'], '2H', 7.74, 7.74), ('d', ['7.4Hz'], '2H', 7.64, 7.64), ('t', ['7.5Hz'], '2H', 7.49, 7.49), ('t', ['7.2Hz'], '1H', 7.42, 7.42)] | 10 | 6 | 10 |
10.1021_ol5014262 | O=Cc1ccc(-c2ccccc2)cc1 | 4 | 4 | [0.09200368 0.64726566 0.29623164 0.76679692] | [0.300023 0.7597657 0.31872703 0.76992189] | 13C NMR | 101 MHz | CDCl3 | 191.9, 147.2, 139.7, 135.2, 130.3, 129.0, 128.5, 127.7, 127.4 | null | [(191.9, None, None), (147.2, None, None), (139.7, None, None), (135.2, None, None), (130.3, None, None), (129.0, None, None), (128.5, None, None), (127.7, None, None), (127.4, None, None)] | 13 | 9 | 9 |
10.1021_ol5014262 | O=Cc1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.09434169 0.15859376 0.27221969 0.25039064] | [0.08947611 0.27773439 0.90790443 0.37187503] | 1H NMR | 400 MHz | CDCl3 | 10.09 (s, 1H), 8.00 (d, J = 8.0 Hz, 2H), 7.80 (d, J = 8.0 Hz, 2H) | null | [('s', [], '1H', 10.09, 10.09), ('d', ['8.0Hz'], '2H', 8.0, 8.0), ('d', ['8.0Hz'], '2H', 7.8, 7.8)] | 5 | 3 | 5 |
10.1021_ol5014262 | O=Cc1ccc(C(F)(F)F)cc1 | 5 | 5 | [0.09434169 0.15859376 0.27221969 0.25039064] | [0.08947611 0.27773439 0.90790443 0.37187503] | 13C NMR | 101 MHz | CDCl3 | 191.2, 138.8, 135.9, 135.6, 130.0, 126.2, 124.9, 122.2 | null | [(191.2, None, None), (138.8, None, None), (135.9, None, None), (135.6, None, None), (130.0, None, None), (126.2, None, None), (124.9, None, None), (122.2, None, None)] | 8 | 6 | 8 |
10.1021_ol5014262 | Cc1cc(C)cc(C=O)c1 | 5 | 5 | [0.0937098 0.38789063 0.24188881 0.49492191] | [0.0889706 0.51328127 0.90689346 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 9.94 (s, 1H), 7.48 (s, 2H), 7.26 (s, 1H), 2.39 (s, 6H) | null | [('s', [], '1H', 9.94, 9.94), ('s', [], '2H', 7.48, 7.48), ('s', [], '1H', 7.26, 7.26), ('s', [], '6H', 2.39, 2.39)] | 10 | 4 | 10 |
10.1021_ol5014262 | Cc1cc(C)cc(C=O)c1 | 5 | 5 | [0.0937098 0.38789063 0.24188881 0.49492191] | [0.0889706 0.51328127 0.90689346 0.60781255] | 13C NMR | 101 MHz | CDCl3 | 192.8, 138.8, 136.6, 136.2, 127.6, 21.1 | null | [(192.8, None, None), (138.8, None, None), (136.6, None, None), (136.2, None, None), (127.6, None, None), (21.1, None, None)] | 9 | 6 | 6 |
10.1021_ol5014262 | O=Cc1cc(F)cc(F)c1 | 5 | 5 | [0.0942785 0.63046877 0.24820774 0.74453127] | [0.08947611 0.76992189 0.907399 0.90468752] | 1H NMR | 400 MHz | CDCl3 | 9.94 (t, J = 1.6 Hz, 1H), 7.51-7.26 (m, 2H), 7.08 (tt, J = 8.4, 2.3 Hz, 1H) | null | [('t', ['1.6Hz'], '1H', 9.94, 9.94), ('m', [], '2H', 7.51, 7.26), ('tt', ['8.4Hz', '2.3Hz'], '1H', 7.08, 7.08)] | 4 | 3 | 4 |
10.1021_ol5014262 | O=Cc1cccs1 | 6 | 6 | [0.09402574 0.38828127 0.21105239 0.45703129] | [0.08846508 0.47460941 0.90689346 0.56835941] | 1H NMR | 400 MHz | CDCl3 | 9.92 (s, 1H), 7.88-7.58 (m, 2H), 7.19 (t, J = 4.3 Hz, 1H) | null | [('s', [], '1H', 9.92, 9.92), ('m', [], '2H', 7.88, 7.58), ('t', ['4.3Hz'], '1H', 7.19, 7.19)] | 4 | 4 | 4 |
10.1021_ol5014262 | O=Cc1cccs1 | 6 | 6 | [0.09402574 0.38828127 0.21105239 0.45703129] | [0.08846508 0.47460941 0.90689346 0.56835941] | 13C NMR | 101 MHz | CDCl3 | 183.1, 144.0, 136.5, 135.2, 128.4 | null | [(183.1, None, None), (144.0, None, None), (136.5, None, None), (135.2, None, None), (128.4, None, None)] | 5 | 5 | 5 |
10.1021_ol5014262 | CC(=O)c1ccc(C=O)cc1 | 6 | 6 | [0.09478401 0.58437502 0.27676933 0.69218753] | [0.0889706 0.70937502 0.90588239 0.80468758] | 1H NMR | 400 MHz | CDCl3 | 10.10 (s, 1H), 8.09 (d, J = 7.8 Hz, 2H), 7.97 (d, J = 8.1 Hz, 2H), 2.65 (s, 3H) | null | [('s', [], '1H', 10.1, 10.1), ('d', ['7.8Hz'], '2H', 8.09, 8.09), ('d', ['8.1Hz'], '2H', 7.97, 7.97), ('s', [], '3H', 2.65, 2.65)] | 8 | 4 | 8 |
10.1021_ol5014262 | CC(=O)c1ccc(C=O)cc1 | 6 | 6 | [0.09478401 0.58437502 0.27676933 0.69218753] | [0.0889706 0.70937502 0.90588239 0.80468758] | 13C NMR | 75 MHz | CDCl3 | 197.5, 191.7, 141.3, 139.1, 129.9, 128.9 | null | [(197.5, None, None), (191.7, None, None), (141.3, None, None), (139.1, None, None), (129.9, None, None), (128.9, None, None)] | 9 | 7 | 6 |
10.1021_ol5014262 | COC(=O)c1ccc(C=O)cc1 | 7 | 7 | [0.09446807 0.07949219 0.29673715 0.1935547 ] | [0.0889706 0.21875002 0.90689346 0.31250002] | 1H NMR | 400 MHz | CDCl3 | 10.08 (s, 1H), 8.17 (d, J = 8.2 Hz, 2H), 7.93 (d, J = 8.5 Hz, 2H), 3.93 (s, 3H) | null | [('s', [], '1H', 10.08, 10.08), ('d', ['8.2Hz'], '2H', 8.17, 8.17), ('d', ['8.5Hz'], '2H', 7.93, 7.93), ('s', [], '3H', 3.93, 3.93)] | 8 | 4 | 8 |
10.1021_ol5014262 | COC(=O)c1ccc(C=O)cc1 | 7 | 7 | [0.09446807 0.07949219 0.29673715 0.1935547 ] | [0.0889706 0.21875002 0.90689346 0.31250002] | 13C NMR | 101 MHz | CDCl3 | 191.8, 166.2, 139.3, 135.2, 130.4, 129.7, 52.8 | null | [(191.8, None, None), (166.2, None, None), (139.3, None, None), (135.2, None, None), (130.4, None, None), (129.7, None, None), (52.8, None, None)] | 9 | 7 | 7 |
10.1021_ol5014262 | COc1cc(C=O)cc(OC)c1OC | 7 | 7 | [0.09200368 0.33203125 0.26817556 0.45156252] | [0.08998162 0.47500002 0.90790443 0.56875002] | 1H NMR | 400 MHz | CDCl3 | 9.86 (s, 1H), 7.12 (s, 2H), 3.93 (s, 3H), 3.92 (s, 6H) | null | [('s', [], '1H', 9.86, 9.86), ('s', [], '2H', 7.12, 7.12), ('s', [], '3H', 3.93, 3.93), ('s', [], '6H', 3.92, 3.92)] | 12 | 4 | 12 |
10.1021_ol5014262 | COc1cc(C=O)cc(OC)c1OC | 7 | 7 | [0.09200368 0.33203125 0.26817556 0.45156252] | [0.08998162 0.47500002 0.90790443 0.56875002] | 13C NMR | 101 MHz | CDCl3 | 191.2, 153.8, 143.7, 131.8, 106.8, 61.1, 56.4 | null | [(191.2, None, None), (153.8, None, None), (143.7, None, None), (131.8, None, None), (106.8, None, None), (61.1, None, None), (56.4, None, None)] | 10 | 7 | 7 |
10.1021_ol5014262 | COc1ccc(C=O)cc1OC | 8 | 8 | [0.09453125 0.07172852 0.26893384 0.16152344] | [0.0889706 0.17929688 0.90790443 0.3121094 ] | 1H NMR | 400 MHz | CDCl3 | 9.75 (s, 1H), 7.37 (dd, J = 8.2, 1.9 Hz, 1H), 7.31 (d, J = 1.8 Hz, 1H), 6.89 (d, J = 8.2 Hz, 1H), 3.87 (s, 3H), 3.84 (s, 3H) | null | [('s', [], '1H', 9.75, 9.75), ('dd', ['8.2Hz', '1.9Hz'], '1H', 7.37, 7.37), ('d', ['1.8Hz'], '1H', 7.31, 7.31), ('d', ['8.2Hz'], '1H', 6.89, 6.89), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.84, 3.84)] | 10 | 6 | 10 |
10.1021_ol5014262 | COc1ccc(C=O)cc1OC | 8 | 8 | [0.09453125 0.07172852 0.26893384 0.16152344] | [0.0889706 0.17929688 0.90790443 0.3121094 ] | 13C NMR | 101 MHz | CDCl3 | 190.8, 154.4, 149.5, 130.0, 126.8, 110.3, 108.8, 56.1, 55.9 | null | [(190.8, None, None), (154.4, None, None), (149.5, None, None), (130.0, None, None), (126.8, None, None), (110.3, None, None), (108.8, None, None), (56.1, None, None), (55.9, None, None)] | 9 | 9 | 9 |
10.1021_ol5014262 | O=Cc1ccc2c(c1)OCO2 | 8 | 8 | [0.09434169 0.3277344 0.26868107 0.41601566] | [0.08795956 0.43515627 0.90689346 0.56875002] | 1H NMR | 400 MHz | CDCl3 | 9.79 (s, 1H), 7.40 (d, J = 7.9 Hz, 1H), 7.31 (s, 1H), 6.92 (d, J = 7.9 Hz, 1H), 6.06 (s, 2H) | null | [('s', [], '1H', 9.79, 9.79), ('d', ['7.9Hz'], '1H', 7.4, 7.4), ('s', [], '1H', 7.31, 7.31), ('d', ['7.9Hz'], '1H', 6.92, 6.92), ('s', [], '2H', 6.06, 6.06)] | 6 | 5 | 6 |
10.1021_ol5014262 | O=Cc1ccc2c(c1)OCO2 | 8 | 8 | [0.09434169 0.3277344 0.26868107 0.41601566] | [0.08795956 0.43515627 0.90689346 0.56875002] | 13C NMR | 101 MHz | CDCl3 | 190.4, 153.2, 148.8, 131.9, 128.8, 108.4, 107.0, 102.2 | null | [(190.4, None, None), (153.2, None, None), (148.8, None, None), (131.9, None, None), (128.8, None, None), (108.4, None, None), (107.0, None, None), (102.2, None, None)] | 8 | 8 | 8 |
10.1021_ol5014262 | O=Cc1ccc2ccccc2c1 | 8 | 8 | [0.0942785 0.58828127 0.26893384 0.6710938 ] | [0.27221969 0.66250002 0.29800093 0.67343756] | 1H NMR | 400 MHz | CDCl3 | 10.15 (s, 1H), 8.31 (s, 1H), 8.02-7.95 (m, 1H), 7.91 (dd, J = 16.5, 7.6 Hz, 3H), 7.61 (dt, J = 15.0, 7.0 Hz, 2H) | null | [('s', [], '1H', 10.15, 10.15), ('s', [], '1H', 8.31, 8.31), ('m', [], '1H', 8.02, 7.95), ('dd', ['16.5Hz', '7.6Hz'], '3H', 7.91, 7.91), ('dt', ['15.0Hz', '7.0Hz'], '2H', 7.61, 7.61)] | 8 | 8 | 8 |
10.1021_ol5014262 | O=Cc1ccc2ccccc2c1 | 8 | 8 | [0.0942785 0.58828127 0.26893384 0.6710938 ] | [0.27221969 0.66250002 0.29800093 0.67343756] | 13C NMR | 101 MHz | CDCl3 | 192.3, 136.5, 134.6, 134.2, 132.7, 129.6, 129.2, 128.2, 127.2, 122.8 | null | [(192.3, None, None), (136.5, None, None), (134.6, None, None), (134.2, None, None), (132.7, None, None), (129.6, None, None), (129.2, None, None), (128.2, None, None), (127.2, None, None), (122.8, None, None)] | 11 | 11 | 10 |
10.1021_ol5014262 | O=Cc1c2ccccc2cc2ccccc12 | 9 | 9 | [0.09219325 0.07841798 0.26362592 0.17333986] | [0.0889706 0.19882813 0.907399 0.33242189] | 1H NMR | 400 MHz | CDCl3 | 11.41 (s, 1H), 8.89 (d, J = 9.0 Hz, 2H), 8.52 (s, 1H), 7.95 (d, J = 8.5 Hz, 2H), 7.73-7.56 (m, 2H), 7.53-7.39 (m, 2H) | null | [('s', [], '1H', 11.41, 11.41), ('d', ['9.0Hz'], '2H', 8.89, 8.89), ('s', [], '1H', 8.52, 8.52), ('d', ['8.5Hz'], '2H', 7.95, 7.95), ('m', [], '2H', 7.73, 7.56), ('m', [], '2H', 7.53, 7.39)] | 10 | 6 | 10 |
10.1021_ol5014262 | O=Cc1c2ccccc2cc2ccccc12 | 9 | 9 | [0.09219325 0.07841798 0.26362592 0.17333986] | [0.0889706 0.19882813 0.907399 0.33242189] | 13C NMR | 101 MHz | CDCl3 | 192.9, 135.2, 132.1, 131.0, 129.3, 129.1, 125.7, 124.6, 123.5 | null | [(192.9, None, None), (135.2, None, None), (132.1, None, None), (131.0, None, None), (129.3, None, None), (129.1, None, None), (125.7, None, None), (124.6, None, None), (123.5, None, None)] | 15 | 9 | 9 |
10.1021_ol5014262 | Cn1ccc2cc(C=O)ccc21 | 9 | 9 | [0.0942785 0.35156254 0.29294579 0.45468752] | [0.08947611 0.47421877 0.907399 0.60781255] | 1H NMR | 400 MHz | CDCl3 | 10.03 (s, 1H), 8.15 (s, 1H), 7.80 (d, J = 8.6 Hz, 1H), 7.40 (d, J = 8.6 Hz, 1H), 7.15 (d, J = 2.7 Hz, 1H), 6.65 (d, J = 2.8 Hz, 1H), 3.84 (s, 3H) | null | [('s', [], '1H', 10.03, 10.03), ('s', [], '1H', 8.15, 8.15), ('d', ['8.6Hz'], '1H', 7.8, 7.8), ('d', ['8.6Hz'], '1H', 7.4, 7.4), ('d', ['2.7Hz'], '1H', 7.15, 7.15), ('d', ['2.8Hz'], '1H', 6.65, 6.65), ('s', [], '3H', 3.84, 3.84)] | 9 | 7 | 9 |
10.1021_ol5014262 | O=Cc1csc2ccccc12 | 9 | 9 | [0.09453125 0.63085941 0.23026196 0.72617194] | [0.0889706 0.75078128 0.9089155 0.88359378] | 1H NMR | 400 MHz | CDCl3 | 10.13 (s, 1H), 8.68 (d, J = 8.0 Hz, 1H), 8.30 (s, 1H), 7.87 (d, J = 8.0 Hz, 1H), 7.48 (dt, J = 16.2, 7.7 Hz, 2H) | null | [('s', [], '1H', 10.13, 10.13), ('d', ['8.0Hz'], '1H', 8.68, 8.68), ('s', [], '1H', 8.3, 8.3), ('d', ['8.0Hz'], '1H', 7.87, 7.87), ('dt', ['16.2Hz', '7.7Hz'], '2H', 7.48, 7.48)] | 6 | 6 | 6 |
10.1021_ol5014262 | O=Cc1csc2ccccc12 | 9 | 9 | [0.09453125 0.63085941 0.23026196 0.72617194] | [0.0889706 0.75078128 0.9089155 0.88359378] | 13C NMR | 101 MHz | CDCl3 | 185.6, 143.5, 140.7, 136.7, 135.4, 126.4, 126.3, 125.0, 122.6 | null | [(185.6, None, None), (143.5, None, None), (140.7, None, None), (136.7, None, None), (135.4, None, None), (126.4, None, None), (126.3, None, None), (125.0, None, None), (122.6, None, None)] | 9 | 9 | 9 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.