Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acscatal.6b02918 | C=CC(CCCCC)B1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.12095797 0.61796878 0.34851361 0.72656257] | [0.11709173 0.75820314 0.87818797 0.90468751] | 1H NMR | 300 MHz | CDCl3 | 5.85-5.70 (m, 1H), 5.01-4.87 (m, 2H), 1.80 (q, J = 8 Hz, 1H), 1.62-1.24 (m, 8H), 1.22 (s, 12H), 0.86 (t, J = 7 Hz, 3H) | null | [('m', [], '1H', 5.85, 5.7), ('m', [], '2H', 5.01, 4.87), ('q', ['8Hz'], '1H', 1.8, 1.8), ('m', [], '8H', 1.62, 1.24), ('s', [], '12H', 1.22, 1.22), ('t', ['7Hz'], '3H', 0.86, 0.86)] | 27 | 9 | 27 |
10.1021_acscatal.6b02918 | C=CC(CCCCC)B1OC(C)(C)C(C)(C)O1 | 10 | 10 | [0.12095797 0.61796878 0.34851361 0.72656257] | [0.11709173 0.75820314 0.87818797 0.90468751] | 11B NMR | 96 MHz | CDCl3 | 33.1 | null | [(33.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2C=CCCC2)OC1(C)C | 11 | 11 | [0.12068181 0.31835938 0.31979298 0.38945315] | [0.11764406 0.42070315 0.87818797 0.63007817] | 1H NMR | 300 MHz | CDCl3 | 5.75-5.63 (m, 2H), 2.01-1.95 (m, 2H), 1.79-1.54 (m, 5H), 1.24 (s, 12H) | null | [('m', [], '2H', 5.75, 5.63), ('m', [], '2H', 2.01, 1.95), ('m', [], '5H', 1.79, 1.54), ('s', [], '12H', 1.24, 1.24)] | 21 | 7 | 21 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2C=CCCC2)OC1(C)C | 11 | 11 | [0.12068181 0.31835938 0.31979298 0.38945315] | [0.11764406 0.42070315 0.87818797 0.63007817] | 13C NMR | 75 MHz | CDCl3 | 127.7, 126.2, 83.3, 25.1, 24.9, 24.8, 24.3, 22.7 | null | [(127.7, None, None), (126.2, None, None), (83.3, None, None), (25.1, None, None), (24.9, None, None), (24.8, None, None), (24.3, None, None), (22.7, None, None)] | 12 | 8 | 8 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2C=CCCC2)OC1(C)C | 11 | 11 | [0.12068181 0.31835938 0.31979298 0.38945315] | [0.11764406 0.42070315 0.87818797 0.63007817] | 11B NMR | 96 MHz | CDCl3 | 33.3 | null | [(33.3, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 11 | 11 | [0.12095797 0.72812506 0.32200227 0.81406256] | [0.11819637 0.84531256 0.87874031 0.89218756] | 1H NMR | 500 MHz | CDCl3 | 7.29-7.16 (m, 5H), 2.85 (dd, J = 14, 7 Hz, 1H), 2.58 (dd, J = 14, 8 Hz, 1H), 1.46-1.33 (m, 1H), 1.23 (s, 6H), 1.22 (s, 6H), 1.01 (d, J = 7 Hz, 3H) | null | [('m', [], '5H', 7.29, 7.16), ('dd', ['14Hz', '7Hz'], '1H', 2.85, 2.85), ('dd', ['14Hz', '8Hz'], '1H', 2.58, 2.58), ('m', [], '1H', 1.46, 1.33), ('s', [], '6H', 1.23, 1.23), ('s', [], '6H', 1.22, 1.22), ('d', ['7Hz'], '3H', 1.01, 1.01)] | 23 | 7 | 23 |
10.1021_acscatal.6b02918 | CC(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 11 | 11 | [0.12095797 0.72812506 0.32200227 0.81406256] | [0.11819637 0.84531256 0.87874031 0.89218756] | 13C NMR | 125 MHz | CDCl3 | 142.4, 129.0, 128.1, 125.6, 83.0, 39.1, 24.8, 24.8 | null | [(142.4, None, None), (129.0, None, None), (128.1, None, None), (125.6, None, None), (83.0, None, None), (39.1, None, None), (24.8, None, None), (24.8, None, None)] | 15 | 9 | 8 |
10.1021_acscatal.6b02918 | CC(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 11 | 11 | [0.12095797 0.72812506 0.32200227 0.81406256] | [0.11819637 0.84531256 0.87874031 0.89218756] | 11B NMR | 160 MHz | CDCl3 | 33.2 | null | [(33.2, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCC2)OC1(C)C | 12 | 12 | [0.12095797 0.71171878 0.31095588 0.77578126] | [0.11819637 0.80625006 0.87929265 0.88750003] | 1H NMR | 300 MHz | CDCl3 | 2.18-1.79 (m, 7H), 1.24 (s, 12H) | null | [('m', [], '7H', 2.18, 1.79), ('s', [], '12H', 1.24, 1.24)] | 19 | 4 | 19 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCC2)OC1(C)C | 12 | 12 | [0.12095797 0.71171878 0.31095588 0.77578126] | [0.11819637 0.80625006 0.87929265 0.88750003] | 11B NMR | 96 MHz | CDCl3 | 33.7 | null | [(33.7, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCCC2)OC1(C)C | 13 | 13 | [0.12068181 0.23652344 0.28444456 0.33027344] | [0.11819637 0.36132816 0.87874031 0.60507815] | 1H NMR | 300 MHz | CDCl3 | 1.81-1.67 (m, 2H), 1.65-1.37 (m, 6H), 1.23 (s, 12H), 1.20-1.08 (m, 1H) | null | [('m', [], '2H', 1.81, 1.67), ('m', [], '6H', 1.65, 1.37), ('s', [], '12H', 1.23, 1.23), ('m', [], '1H', 1.2, 1.08)] | 21 | 4 | 21 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCCC2)OC1(C)C | 13 | 13 | [0.12068181 0.23652344 0.28444456 0.33027344] | [0.11819637 0.36132816 0.87874031 0.60507815] | 11B NMR | 96 MHz | CDCl3 | 34.6 | null | [(34.6, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCCCC2)OC1(C)C | 13 | 13 | [0.12068181 0.66640626 0.26069481 0.75078128] | [0.11819637 0.78281256 0.87929265 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 1.68-1.53 (m, 5H), 1.38-1.24 (m, 5H), 1.22 (s, 12H), 1.01-0.92 (m, 1H) | null | [('m', [], '5H', 1.68, 1.53), ('m', [], '5H', 1.38, 1.24), ('s', [], '12H', 1.22, 1.22), ('m', [], '1H', 1.01, 0.92)] | 23 | 5 | 23 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCCCC2)OC1(C)C | 13 | 13 | [0.12068181 0.66640626 0.26069481 0.75078128] | [0.11819637 0.78281256 0.87929265 0.89531253] | 11B NMR | 165 MHz | CDCl3 | 34.0 | null | [(34.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCCCCC2)OC1(C)C | 14 | 14 | [0.11930102 0.22851564 0.29714789 0.29179689] | [0.11819637 0.32207034 0.87818797 0.53125004] | 1H NMR | 500 MHz | CDCl3 | 1.76-1.64 (m, 4H), 1.59-1.41 (m, 8H), 1.23 (s, 12H), 1.10-1.05 (m, 1H) | null | [('m', [], '4H', 1.76, 1.64), ('m', [], '8H', 1.59, 1.41), ('s', [], '12H', 1.23, 1.23), ('m', [], '1H', 1.1, 1.05)] | 25 | 5 | 25 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCCCCC2)OC1(C)C | 14 | 14 | [0.11930102 0.22851564 0.29714789 0.29179689] | [0.11819637 0.32207034 0.87818797 0.53125004] | 11B NMR | 160 MHz | CDCl3 | 34.4 | null | [(34.4, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2C3CC4CC(C3)CC2C4)OC1(C)C | 15 | 15 | [0.12040566 0.63671875 0.25959018 0.71484382] | [0.11764406 0.74609382 0.87874031 0.89296876] | 1H NMR | 500 MHz | CDCl3 | 2.07-2.02 (br, 2H), 1.91-1.66 (m, 12H), 1.38-1.34 (br, 1H), 1.25 (s, 12H) | null | [('br', [], '2H', 2.07, 2.02), ('m', [], '12H', 1.91, 1.66), ('br', [], '1H', 1.38, 1.34), ('s', [], '12H', 1.25, 1.25)] | 27 | 6 | 27 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2C3CC4CC(C3)CC2C4)OC1(C)C | 15 | 15 | [0.12040566 0.63671875 0.25959018 0.71484382] | [0.11764406 0.74609382 0.87874031 0.89296876] | 13C NMR | 125 MHz | CDCl3 | 82.9, 39.4, 37.8, 36.4, 29.4, 28.3, 28.2, 24.9 | null | [(82.9, None, None), (39.4, None, None), (37.8, None, None), (36.4, None, None), (29.4, None, None), (28.3, None, None), (28.2, None, None), (24.9, None, None)] | 16 | 7 | 8 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2C3CC4CC(C3)CC2C4)OC1(C)C | 15 | 15 | [0.12040566 0.63671875 0.25959018 0.71484382] | [0.11764406 0.74609382 0.87874031 0.89296876] | 11B NMR | 160 MHz | CDCl3 | 34.1 | null | [(34.1, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 | 16 | 16 | [0.12178646 0.25703126 0.32559235 0.34609376] | [0.11819637 0.37734376 0.87818797 0.58828126] | 1H NMR | 500 MHz | CDCl3 | 3.77 (s, 2H), 2.99-2.84 (m, 2H), 1.68-1.58 (m, 2H), 1.57-1.45 (m, 2H), 1.43 (s, 9H), 1.22 (s, 12H), 1.13-1.06 (m, 1H) | null | [('s', [], '2H', 3.77, 3.77), ('m', [], '2H', 2.99, 2.84), ('m', [], '2H', 1.68, 1.58), ('m', [], '2H', 1.57, 1.45), ('s', [], '9H', 1.43, 1.43), ('s', [], '12H', 1.22, 1.22), ('m', [], '1H', 1.13, 1.06)] | 30 | 5 | 30 |
10.1021_acscatal.6b02918 | CC(C)(C)OC(=O)N1CCC(B2OC(C)(C)C(C)(C)O2)CC1 | 16 | 16 | [0.12178646 0.25703126 0.32559235 0.34609376] | [0.11819637 0.37734376 0.87818797 0.58828126] | 11B NMR | 160 MHz | CDCl3 | 33.9 | null | [(33.9, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C2CCN(C(=O)OCc3ccccc3)CC2)OC1(C)C | 16 | 16 | [0.12040566 0.6894532 0.37833887 0.7832032 ] | [0.11819637 0.80156253 0.87929265 0.88281257] | 1H NMR | 300 MHz | CDCl3 | 7.37-7.26 (m, 5H), 5.11 (s, 2H), 3.86 (m, 2H), 3.09-2.93 (m, 2H), 1.81-1.59 (m, 2H), 1.58-1.38 (m, 2H), 1.22 (s, 12H), 1.18-1.06 (m, 1H) | null | [('m', [], '5H', 7.37, 7.26), ('s', [], '2H', 5.11, 5.11), ('m', [], '2H', 3.86, 3.86), ('m', [], '2H', 3.09, 2.93), ('m', [], '2H', 1.81, 1.59), ('m', [], '2H', 1.58, 1.38), ('s', [], '12H', 1.22, 1.22), ('m', [], '1H', 1.18, 1.06)] | 28 | 8 | 28 |
10.1021_acscatal.6b02918 | CC1(C)OB(C23CC4CC(CC(C4)C2)C3)OC1(C)C | 17 | 17 | [0.1201295 0.33476565 0.27256968 0.38867191] | [0.11819637 0.41875003 0.87818797 0.66328129] | 1H NMR | 500 MHz | CDCl3 | 1.88-1.81 (br, 3H), 1.78-1.71 (br, 12H), 1.20 (s, 12H) | null | [('br', [], '3H', 1.88, 1.81), ('br', [], '12H', 1.78, 1.71), ('s', [], '12H', 1.2, 1.2)] | 27 | 4 | 27 |
10.1021_acscatal.6b02918 | CC1(C)OB(C23CC4CC(CC(C4)C2)C3)OC1(C)C | 17 | 17 | [0.1201295 0.33476565 0.27256968 0.38867191] | [0.11819637 0.41875003 0.87818797 0.66328129] | 11B NMR | 160 MHz | CDCl3 | 33.6 | null | [(33.6, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(C23CC4CC(C2)CC(B2OC(C)(C)C(C)(C)O2)(C4)C3)OC1(C)C | 17 | 18 | [0.11985333 0.76914068 0.26318024 0.87187503] | [0.11764406 0.08769531 0.87874031 0.29902344] | 1H NMR | 500 MHz | CDCl3 | 1.82-1.77 (br, 2H), 1.77-1.70 (br, 12H), 1.19 (s, 24H) | null | [('br', [], '2H', 1.82, 1.77), ('br', [], '12H', 1.77, 1.7), ('s', [], '24H', 1.19, 1.19)] | 38 | 5 | 38 |
10.1021_acscatal.6b02918 | CC1(C)OB(C23CC4CC(C2)CC(B2OC(C)(C)C(C)(C)O2)(C4)C3)OC1(C)C | 17 | 18 | [0.11985333 0.76914068 0.26318024 0.87187503] | [0.11764406 0.08769531 0.87874031 0.29902344] | 11B NMR | 160 MHz | CDCl3 | 33.7 | null | [(33.7, None, None)] | 2 | 1 | 1 |
10.1021_acscatal.6b02918 | CCC(C)(C)B1OC(C)(C)C(C)(C)O1 | 18 | 18 | [0.11999141 0.39296876 0.22217053 0.48984377] | [0.11764406 0.50859378 0.87874031 0.71953128] | 1H NMR | 300 MHz | CDCl3 | 1.29 (q, J = 7 Hz, 2H), 1.21 (s, 12H), 0.89 (s, 6H), 0.83 (t, J = 7 Hz, 3H) | null | [('q', ['7Hz'], '2H', 1.29, 1.29), ('s', [], '12H', 1.21, 1.21), ('s', [], '6H', 0.89, 0.89), ('t', ['7Hz'], '3H', 0.83, 0.83)] | 23 | 4 | 23 |
10.1021_acscatal.6b02918 | CCC(C)(C)B1OC(C)(C)C(C)(C)O1 | 18 | 18 | [0.11999141 0.39296876 0.22217053 0.48984377] | [0.11764406 0.50859378 0.87874031 0.71953128] | 11B NMR | 96 MHz | CDCl3 | 34.9 | null | [(34.9, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(C)(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 18 | 19 | [0.11985333 0.81328128 0.32890626 0.90546879] | [0.11709173 0.08828126 0.87874031 0.3308594 ] | 1H NMR | 300 MHz | CDCl3 | 7.18-7.05 (m, 5H), 2.54 (s, 2H), 1.14 (s, 12H), 0.87 (s, 6H) | null | [('m', [], '5H', 7.18, 7.05), ('s', [], '2H', 2.54, 2.54), ('s', [], '12H', 1.14, 1.14), ('s', [], '6H', 0.87, 0.87)] | 25 | 6 | 25 |
10.1021_acscatal.6b02918 | CC(C)(Cc1ccccc1)B1OC(C)(C)C(C)(C)O1 | 18 | 19 | [0.11985333 0.81328128 0.32890626 0.90546879] | [0.11709173 0.08828126 0.87874031 0.3308594 ] | 11B NMR | 96 MHz | CDCl3 | 34.3 | null | [(34.3, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCCCCB2OC(C)(C)C(C)(C)O2)OC1(C)C | 19 | 19 | [0.11902486 0.45000003 0.46201528 0.54609379] | [0.11819637 0.57656251 0.87929265 0.78750001] | 1H NMR | 300 MHz | CDCl3 | 1.45-1.32 (m, 4H), 1.32-1.25 (m, 4H), 1.23 (s, 24H), 0.74 (t, J = 8 Hz, 4H) | null | [('m', [], '4H', 1.45, 1.32), ('m', [], '4H', 1.32, 1.25), ('s', [], '24H', 1.23, 1.23), ('t', ['8Hz'], '4H', 0.74, 0.74)] | 36 | 4 | 36 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCCCCCB2OC(C)(C)C(C)(C)O2)OC1(C)C | 19 | 19 | [0.11902486 0.45000003 0.46201528 0.54609379] | [0.11819637 0.57656251 0.87929265 0.78750001] | 11B NMR | 96 MHz | CDCl3 | 34.3 | null | [(34.3, None, None)] | 2 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C | 20 | 20 | [0.12123413 0.0862793 0.19993967 0.21679689] | [0.11709173 0.23359376 0.87929265 0.44414065] | 1H NMR | 300 MHz | CDCl3 | 1.20 (s, 24H), 0.32 (s, 2H) | null | [('s', [], '24H', 1.2, 1.2), ('s', [], '2H', 0.32, 0.32)] | 26 | 2 | 26 |
10.1021_acscatal.6b02918 | CC1(C)OB(CB2OC(C)(C)C(C)(C)O2)OC1(C)C | 20 | 20 | [0.12123413 0.0862793 0.19993967 0.21679689] | [0.11709173 0.23359376 0.87929265 0.44414065] | 11B NMR | 96 MHz | CDCl3 | 33.4 | null | [(33.4, None, None)] | 2 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCB2OC(C)(C)C(C)(C)O2)OC1(C)C | 21 | 21 | [0.11902486 0.11796876 0.2888631 0.24941408] | [0.11764406 0.26796876 0.87929265 0.47812502] | 1H NMR | 300 MHz | CDCl3 | 1.22 (s, 24H), 0.83 (s, 4H) | null | [('s', [], '24H', 1.22, 1.22), ('s', [], '4H', 0.83, 0.83)] | 28 | 2 | 28 |
10.1021_acscatal.6b02918 | CC1(C)OB(CCB2OC(C)(C)C(C)(C)O2)OC1(C)C | 21 | 21 | [0.11902486 0.11796876 0.2888631 0.24941408] | [0.11764406 0.26796876 0.87929265 0.47812502] | 11B NMR | 96 MHz | CDCl3 | 34.3 | null | [(34.3, None, None)] | 2 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(Cc2ccccc2)OC1(C)C | 21 | 21 | [0.1215103 0.53828129 0.32807778 0.60546879] | [0.11709173 0.62187503 0.87818797 0.80156253] | 1H NMR | 300 MHz | CDCl3 | 7.26-7.11 (m, 5H), 2.32 (s, 2H), 1.26 (s, 12H) | null | [('m', [], '5H', 7.26, 7.11), ('s', [], '2H', 2.32, 2.32), ('s', [], '12H', 1.26, 1.26)] | 19 | 5 | 19 |
10.1021_acscatal.6b02918 | CC1(C)OB(Cc2ccccc2)OC1(C)C | 21 | 21 | [0.1215103 0.53828129 0.32807778 0.60546879] | [0.11709173 0.62187503 0.87818797 0.80156253] | 11B NMR | 96 MHz | CDCl3 | 33.0 | null | [(33.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CCC(C)B1OC(C)(C)C(C)(C)O1 | 22 | 22 | [0.11957717 0.08564454 0.23445963 0.18935548] | [0.11709173 0.20664063 0.87929265 0.4480469 ] | 1H NMR | 300 MHz | CDCl3 | 1.55-1.40 (m, 1H), 1.37-1.28 (m, 1H), 1.24 (s, 12H), 1.02-0.95 (m, 4H), 0.90 (t, J = 7 Hz, 3H) | null | [('m', [], '1H', 1.55, 1.4), ('m', [], '1H', 1.37, 1.28), ('s', [], '12H', 1.24, 1.24), ('m', [], '4H', 1.02, 0.95), ('t', ['7Hz'], '3H', 0.9, 0.9)] | 21 | 5 | 21 |
10.1021_acscatal.6b02918 | CCC(C)B1OC(C)(C)C(C)(C)O1 | 22 | 22 | [0.11957717 0.08564454 0.23445963 0.18935548] | [0.11709173 0.20664063 0.87929265 0.4480469 ] | 13C NMR | 75 MHz | CDCl3 | 82.9, 26.3, 24.92, 24.88, 15.4, 13.6 | null | [(82.9, None, None), (26.3, None, None), (24.92, None, None), (24.88, None, None), (15.4, None, None), (13.6, None, None)] | 10 | 6 | 6 |
10.1021_acscatal.6b02918 | CCC(C)B1OC(C)(C)C(C)(C)O1 | 22 | 22 | [0.11957717 0.08564454 0.23445963 0.18935548] | [0.11709173 0.20664063 0.87929265 0.4480469 ] | 11B NMR | 96 MHz | CDCl3 | 34.5 | null | [(34.5, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC1(C)OB(CC2CCCC2)OC1(C)C | 24 | 24 | [0.12040566 0.0854004 0.29217701 0.14316407] | [0.11819637 0.16181641 0.87929265 0.37109379] | 1H NMR | 300 MHz | CDCl3 | 2.03-1.88 (m, 1H), 1.83-1.73 (m, 2H), 1.67-1.43 (m, 4H), 1.24 (s, 12H), 1.12-0.99 (m, 2H), 0.83 (d, J = 7 Hz, 2H) | null | [('m', [], '1H', 2.03, 1.88), ('m', [], '2H', 1.83, 1.73), ('m', [], '4H', 1.67, 1.43), ('s', [], '12H', 1.24, 1.24), ('m', [], '2H', 1.12, 0.99), ('d', ['7Hz'], '2H', 0.83, 0.83)] | 23 | 5 | 23 |
10.1021_acscatal.6b02918 | CC1(C)OB(CC2CCCC2)OC1(C)C | 24 | 24 | [0.12040566 0.0854004 0.29217701 0.14316407] | [0.11819637 0.16181641 0.87929265 0.37109379] | 13C NMR | 75 MHz | CDCl3 | 83.0, 36.3, 35.2, 25.3, 25.0 | null | [(83.0, None, None), (36.3, None, None), (35.2, None, None), (25.3, None, None), (25.0, None, None)] | 12 | 6 | 5 |
10.1021_acscatal.6b02918 | CC1(C)OB(CC2CCCC2)OC1(C)C | 24 | 24 | [0.12040566 0.0854004 0.29217701 0.14316407] | [0.11819637 0.16181641 0.87929265 0.37109379] | 11B NMR | 96 MHz | CDCl3 | 33.8 | null | [(33.8, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | C=CCCB1OC(C)(C)C(C)(C)O1 | 26 | 26 | [0.12068181 0.49296878 0.31785987 0.55781254] | [0.11709173 0.56093751 0.87818797 0.77421878] | 1H NMR | 300 MHz | CDCl3 | 5.95-5.82 (m, 1H), 5.03-4.87 (m, 2H), 2.21-2.12 (m, 2H), 1.24 (s, 12H), 0.89 (t, J = 8 Hz, 2H) | null | [('m', [], '1H', 5.95, 5.82), ('m', [], '2H', 5.03, 4.87), ('m', [], '2H', 2.21, 2.12), ('s', [], '12H', 1.24, 1.24), ('t', ['8Hz'], '2H', 0.89, 0.89)] | 19 | 5 | 19 |
10.1021_acscatal.6b02918 | C=CCCB1OC(C)(C)C(C)(C)O1 | 26 | 26 | [0.12068181 0.49296878 0.31785987 0.55781254] | [0.11709173 0.56093751 0.87818797 0.77421878] | 13C NMR | 75 MHz | CDCl3 | 140.9, 113.4, 83.3, 28.2, 25.1 | null | [(140.9, None, None), (113.4, None, None), (83.3, None, None), (28.2, None, None), (25.1, None, None)] | 10 | 6 | 5 |
10.1021_acscatal.6b02918 | C=CCCB1OC(C)(C)C(C)(C)O1 | 26 | 26 | [0.12068181 0.49296878 0.31785987 0.55781254] | [0.11709173 0.56093751 0.87818797 0.77421878] | 11B NMR | 96 MHz | CDCl3 | 34.0 | null | [(34.0, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(B1OC(C)(C)C(C)(C)O1)CCCc1ccccc1 | 28 | 28 | [0.1201295 0.73359379 0.29659558 0.80546878] | [0.1187487 0.81718753 0.88039733 0.90000006] | 1H NMR | 300 MHz | CDCl3 | 7.31-7.23 (m, 2H), 7.21-7.12 (m, 3H), 2.60 (t, J = 8 Hz, 2H), 1.73-1.57 (m, 2H), 1.57-1.43 (m, 1H), 1.42-1.27 (m, 1H), 1.23 (s, 12H), 1.10-0.99 (m, 1H), 0.96 (d, J = 7 Hz, 3H) | null | [('m', [], '2H', 7.31, 7.23), ('m', [], '3H', 7.21, 7.12), ('t', ['8Hz'], '2H', 2.6, 2.6), ('m', [], '2H', 1.73, 1.57), ('m', [], '1H', 1.57, 1.43), ('m', [], '1H', 1.42, 1.27), ('s', [], '12H', 1.23, 1.23), ('m', [], '1H', 1.1, 0.99), ('d', ['7Hz'], '3H', 0.96, 0.96)] | 27 | 9 | 27 |
10.1021_acscatal.6b02918 | CC(B1OC(C)(C)C(C)(C)O1)CCCc1ccccc1 | 28 | 28 | [0.1201295 0.73359379 0.29659558 0.80546878] | [0.1187487 0.81718753 0.88039733 0.90000006] | 11B NMR | 96 MHz | CDCl3 | 34.5 | null | [(34.5, None, None)] | 1 | 1 | 1 |
10.1021_acscatal.6b02918 | CC(O)CCCc1ccccc1 | 29 | 29 | [0.1201295 0.46796879 0.32807778 0.51796876] | [0.1187487 0.53359376 0.87874031 0.64921878] | 1H NMR | 300 MHz | CDCl3 | 7.33-7.26 (m, 2H), 7.23-7.15 (m, 3H), 3.81 (sext, J = 6 Hz, 1H), 2.64 (t, J = 8 Hz, 2H), 1.84-1.60 (m, 2H), 1.59-1.41 (m, 3H), 1.19 (d, J = 6 Hz, 3H) | null | [('m', [], '2H', 7.33, 7.26), ('m', [], '3H', 7.23, 7.15), ('hex', ['6Hz'], '1H', 3.81, 3.81), ('t', ['8Hz'], '2H', 2.64, 2.64), ('m', [], '2H', 1.84, 1.6), ('m', [], '3H', 1.59, 1.41), ('d', ['6Hz'], '3H', 1.19, 1.19)] | 16 | 9 | 16 |
10.1021_acscatal.6b02918 | CC(O)CCCc1ccccc1 | 29 | 29 | [0.1201295 0.46796879 0.32807778 0.51796876] | [0.1187487 0.53359376 0.87874031 0.64921878] | 13C NMR | 75 MHz | CDCl3 | 142.4, 128.5, 128.4, 125.8, 68.0, 38.9, 35.9, 27.6, 23.6 | null | [(142.4, None, None), (128.5, None, None), (128.4, None, None), (125.8, None, None), (68.0, None, None), (38.9, None, None), (35.9, None, None), (27.6, None, None), (23.6, None, None)] | 11 | 9 | 9 |
10.1039_c8sc05165h | CC(=O)Nc1cccc(CN(Cc2ccccn2)Cc2ccccn2)n1 | 5 | 5 | [0.4066866 0.09355469 0.61672799 0.21757814] | [0.11424633 0.24062502 0.88161773 0.67578133] | 13C NMR | not_known | CDCl3 | 168.6, 159.3, 157.6, 150.6, 149.1, 138.8, 136.5, 122.9, 122.1, 118.9, 111.9, 60.1, 59.7, 24.8 | null | [(168.6, None, None), (159.3, None, None), (157.6, None, None), (150.6, None, None), (149.1, None, None), (138.8, None, None), (136.5, None, None), (122.9, None, None), (122.1, None, None), (118.9, None, None), (111.9, None, None), (60.1, None, None), (59.7, None, None), (24.8, None, None)] | 20 | 14 | 14 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccccc2-c2ccccn2)cc1)(=O)[O-] | 2 | 2 | [0.10273143 0.14960938 0.27698822 0.24414064] | [0.10052215 0.27890627 0.84946742 0.53828129] | 13C NMR | 100 MHz | CDCl3 | 158.0, 149.4, 147.5, 139.6, 139.3, 137.6, 130.1, 129.6, 127.8, 126.0, 123.0, 122.8, 121.9, 120.0, 115.0 | null | [(158.0, None, None), (149.4, None, None), (147.5, None, None), (139.6, None, None), (139.3, None, None), (137.6, None, None), (130.1, None, None), (129.6, None, None), (127.8, None, None), (126.0, None, None), (123.0, None, None), (122.8, None, None), (121.9, None, None), (120.0, None, None), (115.0, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc(C)ccc2-c2ccccn2)cc1)(=O)[O-] | 2 | 2 | [0.10273143 0.57656251 0.27726439 0.68515631] | [0.09996983 0.73125003 0.85222902 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 10.86 (br s, 1 H), 8.64 (d, J = 4.4 Hz, 1 H), 8.10 (d, J = 8.8 Hz, 2 H), 7.83 (td, J = 8.0 Hz, 1.2 Hz, 1 H), 7.70 (d, J = 8.0 Hz, 1 H), 7.56 (d, J = 8.0 Hz, 1 H), 7.40 (s, 1 H), 7.29-7.24 (m, 1 H), 7.08 (d, J = 9.2 Hz, 2 H), 6.98 (d, J = 7.6 Hz, 1 H), 2.40 (s, 3 H) | null | [('brs', [], '1H', 10.86, 10.86), ('d', ['4.4Hz'], '1H', 8.64, 8.64), ('d', ['8.8Hz'], '2H', 8.1, 8.1), ('td', ['8.0Hz', '1.2Hz'], '1H', 7.83, 7.83), ('d', ['8.0Hz'], '1H', 7.7, 7.7), ('d', ['8.0Hz'], '1H', 7.56, 7.56), ('s', [], '1H', 7.4, 7.4), ('m', [], '1H', 7.29, 7.24), ('d', ['9.2Hz'], '2H', 7.08, 7.08), ('d', ['... | 15 | 11 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc(C)ccc2-c2ccccn2)cc1)(=O)[O-] | 2 | 2 | [0.10273143 0.57656251 0.27726439 0.68515631] | [0.09996983 0.73125003 0.85222902 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 157.8, 149.6, 147.1, 140.3, 139.6, 139.3, 137.9, 130.1, 126.1, 125.1, 124.0, 122.9, 121.7, 120.8, 115.0, 21.5 | null | [(157.8, None, None), (149.6, None, None), (147.1, None, None), (140.3, None, None), (139.6, None, None), (139.3, None, None), (137.9, None, None), (130.1, None, None), (126.1, None, None), (125.1, None, None), (124.0, None, None), (122.9, None, None), (121.7, None, None), (120.8, None, None), (115.0, None, None), (21.... | 18 | 16 | 16 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2cc(-c3ccccc3)ccc2-c2ccccn2)cc1 | 3 | 3 | [0.10273143 0.17929688 0.27726439 0.28828126] | [0.10052215 0.33515626 0.85167668 0.57109378] | 1H NMR | 400 MHz | CDCl3 | 11.03 (br s, 1 H), 8.66 (dd, J = 4.8 Hz, 0.8 Hz, 1 H), 8.14-8.09 (m, 2H), 7.84 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.80 (d, J = 1.6 Hz, 1 H), 7.75 (t, J = 8.0 Hz, 2 H), 7.62-7.58 (m, 2 H), 7.46 (t, J = 7.6 Hz, 2 H), 7.41-7.35 (m, 2 H), 7.30-7.26 (m, 1 H), 7.17-7.13 (m, 2 H) | null | [('brs', [], '1H', 11.03, 11.03), ('dd', ['4.8Hz', '0.8Hz'], '1H', 8.66, 8.66), ('m', [], '2H', 8.14, 8.09), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.84, 7.84), ('d', ['1.6Hz'], '1H', 7.8, 7.8), ('t', ['8.0Hz'], '2H', 7.75, 7.75), ('m', [], '2H', 7.62, 7.58), ('t', ['7.6Hz'], '2H', 7.46, 7.46), ('m', [], '2H', 7.41, 7.35), (... | 17 | 13 | 17 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2cc(-c3ccccc3)ccc2-c2ccccn2)cc1 | 3 | 3 | [0.10273143 0.17929688 0.27726439 0.28828126] | [0.10052215 0.33515626 0.85167668 0.57109378] | 13C NMR | 100 MHz | CDCl3 | 157.6, 149.4, 147.4, 142.6, 139.9, 139.8, 137.8, 130.6, 128.9, 128.0, 127.0, 126.2, 126.1, 122.9, 121.9, 121.5, 118.4, 115.2 | null | [(157.6, None, None), (149.4, None, None), (147.4, None, None), (142.6, None, None), (139.9, None, None), (139.8, None, None), (137.8, None, None), (130.6, None, None), (128.9, None, None), (128.0, None, None), (127.0, None, None), (126.2, None, None), (126.1, None, None), (122.9, None, None), (121.9, None, None), (121... | 23 | 19 | 18 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc(OC)ccc2-c2ccccn2)cc1)(=O)[O-] | 3 | 3 | [0.10273143 0.61484381 0.27726439 0.72421881] | [0.10052215 0.77031253 0.84946742 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 11.24 (br s, 1 H), 8.60 (d, J = 4.4 Hz, 1 H), 8.10 (d, J = 8.8 Hz, 2 H), 7.79 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.67-7.60 (m, 2 H), 7.23-7.19 (m, 1 H), 7.14 (d, J = 8.8 Hz, 2 H), 7.10 (d, J = 2.4 Hz, 1 H), 6.68 (dd, J = 8.8 Hz, 2.4 Hz, 1 H), 3.84 (m, 3 H) | null | [('brs', [], '1H', 11.24, 11.24), ('d', ['4.4Hz'], '1H', 8.6, 8.6), ('d', ['8.8Hz'], '2H', 8.1, 8.1), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.79, 7.79), ('m', [], '2H', 7.67, 7.6), ('m', [], '1H', 7.23, 7.19), ('d', ['8.8Hz'], '2H', 7.14, 7.14), ('d', ['2.4Hz'], '1H', 7.1, 7.1), ('dd', ['8.8Hz', '2.4Hz'], '1H', 6.68, 6.68),... | 15 | 11 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc(OC)ccc2-c2ccccn2)cc1)(=O)[O-] | 3 | 3 | [0.10273143 0.61484381 0.27726439 0.72421881] | [0.10052215 0.77031253 0.84946742 0.89531253] | 13C NMR | 100 MHz | CDCl3 | 160.8, 157.9, 149.2, 147.2, 141.0, 139.8, 137.6, 131.2, 126.0, 122.3, 121.2, 120.1, 115.5, 108.3, 104.9, 55.4 | null | [(160.8, None, None), (157.9, None, None), (149.2, None, None), (147.2, None, None), (141.0, None, None), (139.8, None, None), (137.6, None, None), (131.2, None, None), (126.0, None, None), (122.3, None, None), (121.2, None, None), (120.1, None, None), (115.5, None, None), (108.3, None, None), (104.9, None, None), (55.... | 18 | 16 | 16 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc(F)ccc2-c2ccccn2)cc1)(=O)[O-] | 4 | 4 | [0.10300759 0.23476564 0.27754056 0.3433594 ] | [0.10052215 0.38984376 0.84946742 0.62656256] | 1H NMR | 400 MHz | CDCl3 | 11.26 (br s, 1 H), 8.64 (d, J = 3.6 Hz, 1 H), 8.13 (d, J = 8.8 Hz, 2 H), 7.84 (t, J = 7.6 Hz, 1 H), 7.70-7.60 (m, 2 H), 7.32-7.23 (m, 2 H), 7.15 (d, J = 9.2 Hz, 2 H), 6.81 (t, J = 7.2 Hz, 1 H) | null | [('brs', [], '1H', 11.26, 11.26), ('d', ['3.6Hz'], '1H', 8.64, 8.64), ('d', ['8.8Hz'], '2H', 8.13, 8.13), ('t', ['7.6Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.7, 7.6), ('m', [], '2H', 7.32, 7.23), ('d', ['9.2Hz'], '2H', 7.15, 7.15), ('t', ['7.2Hz'], '1H', 6.81, 6.81)] | 12 | 10 | 12 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc(F)ccc2-c2ccccn2)cc1)(=O)[O-] | 4 | 4 | [0.10300759 0.23476564 0.27754056 0.3433594 ] | [0.10052215 0.38984376 0.84946742 0.62656256] | 13C NMR | 100 MHz | CDCl3 | 163.4 (d, J = 247.5 Hz), 157.3, 148.4, 147.3, 141.6 (d, J = 10.3 Hz), 140.4, 137.8, 131.7 (d, J = 9.8 Hz), 126.0, 122.8 (d, J = 2.1 Hz), 122.7, 121.9, 115.9, 109.2 (d, J = 21.2 Hz), 105.6 (d, J = 24.8 Hz) | null | [(163.4, 'd', 247.5), (157.3, None, None), (148.4, None, None), (147.3, None, None), (141.6, 'd', 10.3), (140.4, None, None), (137.8, None, None), (131.7, 'd', 9.8), (126.0, None, None), (122.8, 'd', 2.1), (122.7, None, None), (121.9, None, None), (115.9, None, None), (109.2, 'd', 21.2), (105.6, 'd', 24.8)] | 17 | 15 | 15 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2-c2ccccn2)cc1 | 4 | 4 | [0.10273143 0.67070315 0.27754056 0.77929695] | [0.09831287 0.82500003 0.84946742 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 11.15 (br s, 1 H), 8.65 (dd, J = 4.8 Hz, 1.2 Hz, 1 H), 8.15-8.10 (m, 2 H), 7.84 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.69 (d, J = 8.0 Hz, 1 H), 7.59 (d, J = 8.4 Hz, 1 H), 7.54 (d, J = 2.0 Hz, 1 H), 7.32-7.27 (m, 1 H), 7.16-7.10 (m, 2 H), 7.07 (dd, J = 8.4 Hz, 2.0 Hz, 1 H) | null | [('brs', [], '1H', 11.15, 11.15), ('dd', ['4.8Hz', '1.2Hz'], '1H', 8.65, 8.65), ('m', [], '2H', 8.15, 8.1), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.84, 7.84), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('d', ['8.4Hz'], '1H', 7.59, 7.59), ('d', ['2.0Hz'], '1H', 7.54, 7.54), ('m', [], '1H', 7.32, 7.27), ('m', [], '2H', 7.16, 7.1), (... | 12 | 10 | 12 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2cc(Cl)ccc2-c2ccccn2)cc1 | 4 | 4 | [0.10273143 0.67070315 0.27754056 0.77929695] | [0.09831287 0.82500003 0.84946742 0.89687501] | 13C NMR | 100 MHz | CDCl3 | 157.1, 148.4, 147.4, 140.9, 140.4, 137.7, 135.5, 131.1, 126.0, 125.1, 122.8, 122.3, 122.1, 118.7, 115.9 | null | [(157.1, None, None), (148.4, None, None), (147.4, None, None), (140.9, None, None), (140.4, None, None), (137.7, None, None), (135.5, None, None), (131.1, None, None), (126.0, None, None), (125.1, None, None), (122.8, None, None), (122.3, None, None), (122.1, None, None), (118.7, None, None), (115.9, None, None)] | 17 | 15 | 15 |
10.1002_ejoc.201301430 | C(c1ccc(-c2ccccn2)c(Nc2ccc([N+](=O)[O-])cc2)c1)(OC)=O | 5 | 5 | [0.10245527 0.28984376 0.27754056 0.40039066] | [0.10052215 0.44609378 0.85167668 0.68046878] | 1H NMR | 400 MHz | CDCl3 | 10.90 (br s, 1 H), 8.70 (d, J = 4.4 Hz, 1 H), 8.25 (d, J = 1.6 Hz, 1 H), 8.13 (d, J = 9.2 Hz, 2 H), 7.91 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.81-7.73 (m, 3 H), 7.39-7.34 (m, 1 H), 7.12 (d, J = 8.8 Hz, 2 H), 3.95 (s, 3 H) | null | [('brs', [], '1H', 10.9, 10.9), ('d', ['4.4Hz'], '1H', 8.7, 8.7), ('d', ['1.6Hz'], '1H', 8.25, 8.25), ('d', ['9.2Hz'], '2H', 8.13, 8.13), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.91, 7.91), ('m', [], '3H', 7.81, 7.73), ('m', [], '1H', 7.39, 7.34), ('d', ['8.8Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 3.95, 3.95)] | 15 | 11 | 15 |
10.1002_ejoc.201301430 | C(c1ccc(-c2ccccn2)c(Nc2ccc([N+](=O)[O-])cc2)c1)(OC)=O | 5 | 5 | [0.10245527 0.28984376 0.27754056 0.40039066] | [0.10052215 0.44609378 0.85167668 0.68046878] | 13C NMR | 100 MHz | CDCl3 | 166.3, 156.8, 148.9, 147.3, 140.2, 139.7, 138.2, 131.4, 131.0, 130.3, 126.1, 123.7, 123.4, 122.8, 120.9, 115.4, 52.4 | null | [(166.3, None, None), (156.8, None, None), (148.9, None, None), (147.3, None, None), (140.2, None, None), (139.7, None, None), (138.2, None, None), (131.4, None, None), (131.0, None, None), (130.3, None, None), (126.1, None, None), (123.7, None, None), (123.4, None, None), (122.8, None, None), (120.9, None, None), (115... | 19 | 17 | 17 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2cc(C(F)(F)F)ccc2-c2ccccn2)cc1 | 5 | 5 | [0.10273143 0.72500001 0.27726439 0.83593757] | [0.09499895 0.85390626 0.84725811 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 11.11 (br s, 1 H), 8.70 (d, J = 3.6 Hz, 1 H), 8.13 (d, J = 8.8 Hz, 2 H), 7.89 (t, J = 7.6 Hz, 1 H), 7.81-7.76 (m, 3 H), 7.40-7.30 (m, 2 H), 7.13 (d, J = 8.8 Hz, 2 H) | null | [('brs', [], '1H', 11.11, 11.11), ('d', ['3.6Hz'], '1H', 8.7, 8.7), ('d', ['8.8Hz'], '2H', 8.13, 8.13), ('t', ['7.6Hz'], '1H', 7.89, 7.89), ('m', [], '3H', 7.81, 7.76), ('m', [], '2H', 7.4, 7.3), ('d', ['8.8Hz'], '2H', 7.13, 7.13)] | 12 | 10 | 12 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2cc(C(F)(F)F)ccc2-c2ccccn2)cc1 | 5 | 5 | [0.10273143 0.72500001 0.27726439 0.83593757] | [0.09499895 0.85390626 0.84725811 0.89687501] | 13C NMR | 100 MHz | CDCl3 | 156.7, 148.3, 147.6, 140.5, 140.2, 137.9, 132.1, 131.7, 131.4, 131.1, 130.6, 129.7, 126.0, 125.0, 123.2, 122.7, 122.3, 118.54, 118.50, 115.8, 115.74, 115.70 | null | [(156.7, None, None), (148.3, None, None), (147.6, None, None), (140.5, None, None), (140.2, None, None), (137.9, None, None), (132.1, None, None), (131.7, None, None), (131.4, None, None), (131.1, None, None), (130.6, None, None), (129.7, None, None), (126.0, None, None), (125.0, None, None), (123.2, None, None), (122... | 18 | 16 | 22 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccc(C)cc2-c2ccccn2)cc1)(=O)[O-] | 6 | 6 | [0.10466454 0.34453128 0.31647907 0.43789064] | [0.10052215 0.48281251 0.85222902 0.71875007] | 1H NMR | 400 MHz | CDCl3 | 10.57 (br s, 1 H), 8.64 (d, J = 3.6 Hz, 1 H), 8.06 (d, J = 9.2 Hz, 2 H), 7.80 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.68 (d, J = 8.0 Hz, 1 H), 7.48-7.43 (m, 2 H), 7.25 (t, J = 6.0 Hz, 1 H), 7.19 (dd, J = 8.0 Hz, 1.2 Hz, 1 H), 7.01 (d, J = 9.6 Hz, 2 H), 2.39 (s, 3 H) | null | [('brs', [], '1H', 10.57, 10.57), ('d', ['3.6Hz'], '1H', 8.64, 8.64), ('d', ['9.2Hz'], '2H', 8.06, 8.06), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.8, 7.8), ('d', ['8.0Hz'], '1H', 7.68, 7.68), ('m', [], '2H', 7.48, 7.43), ('t', ['6.0Hz'], '1H', 7.25, 7.25), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.19, 7.19), ('d', ['9.6Hz'], '2H', ... | 15 | 11 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccc(C)cc2-c2ccccn2)cc1)(=O)[O-] | 6 | 6 | [0.10466454 0.34453128 0.31647907 0.43789064] | [0.10052215 0.48281251 0.85222902 0.71875007] | 13C NMR | 100 MHz | CDCl3 | 158.0, 149.8, 147.6, 139.2, 137.5, 136.5, 132.7, 130.6, 130.2, 128.3, 126.0, 123.0, 121.9, 120.7, 114.4, 20.8 | null | [(158.0, None, None), (149.8, None, None), (147.6, None, None), (139.2, None, None), (137.5, None, None), (136.5, None, None), (132.7, None, None), (130.6, None, None), (130.2, None, None), (128.3, None, None), (126.0, None, None), (123.0, None, None), (121.9, None, None), (120.7, None, None), (114.4, None, None), (20.... | 18 | 16 | 16 |
10.1002_ejoc.201301430 | Cc1cccc(-c2c(Nc3ccc([N+](=O)[O-])cc3)cccc2)n1 | 6 | 6 | [0.10300759 0.75937506 0.27698822 0.85625003] | [0.09996983 0.89921878 0.84836274 0.91484378] | 1H NMR | 400 MHz | CDCl3 | 11.32 (br s, 1 H), 8.11-8.06 (m, 2 H), 7.72 (t, J = 8.0 Hz, 1 H), 7.67 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 7.57 (d, J = 8.0 Hz, 1 H), 7.52 (d, J = 8.0 Hz, 1 H), 7.36 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.16-7.10 (m, 2 H), 7.08-7.03 (m, 2 H), 2.68 (s, 3 H) | null | [('brs', [], '1H', 11.32, 11.32), ('m', [], '2H', 8.11, 8.06), ('t', ['8.0Hz'], '1H', 7.72, 7.72), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.67, 7.67), ('d', ['8.0Hz'], '1H', 7.57, 7.57), ('d', ['8.0Hz'], '1H', 7.52, 7.52), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 7.16, 7.1), ('m', [], '2H', 7.08, 7.03), ... | 15 | 11 | 15 |
10.1002_ejoc.201301430 | Cc1cccc(-c2c(Nc3ccc([N+](=O)[O-])cc3)cccc2)n1 | 6 | 6 | [0.10300759 0.75937506 0.27698822 0.85625003] | [0.09996983 0.89921878 0.84836274 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 157.2, 156.2, 149.4, 139.4, 139.3, 138.0, 130.0, 129.6, 127.4, 126.1, 122.8, 121.5, 120.0, 114.7, 24.2 | null | [(157.2, None, None), (156.2, None, None), (149.4, None, None), (139.4, None, None), (139.3, None, None), (138.0, None, None), (130.0, None, None), (129.6, None, None), (127.4, None, None), (126.1, None, None), (122.8, None, None), (121.5, None, None), (120.0, None, None), (114.7, None, None), (24.2, None, None)] | 18 | 16 | 15 |
10.1002_ejoc.201301430 | Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c(-c2ncccc2C)cc1 | 7 | 7 | [0.10473359 0.34628908 0.31620293 0.45546876] | [0.09996983 0.50156252 0.85278131 0.73593756] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1 H), 8.26 (d, J = 4.0 Hz, 1 H), 8.04 (d, J = 9.2 Hz, 2 H), 7.62 (d, J = 7.6 Hz, 1 H), 7.22-7.16 (m, 2 H), 6.97 (d, J = 7.6 Hz, 1 H), 6.94-6.88 (m, 2 H), 4.61 (br s, 1 H), 2.36 (s, 3 H), 2.22 (s, 3 H) | null | [('s', [], '1H', 8.62, 8.62), ('d', ['4.0Hz'], '1H', 8.26, 8.26), ('d', ['9.2Hz'], '2H', 8.04, 8.04), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.22, 7.16), ('d', ['7.6Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.94, 6.88), ('brs', [], '1H', 4.61, 4.61), ('s', [], '3H', 2.36, 2.36), ('s', [], '3H', 2.22, 2.22)] | 17 | 11 | 17 |
10.1002_ejoc.201301430 | Cc1cc(Nc2ccc([N+](=O)[O-])cc2)c(-c2ncccc2C)cc1 | 7 | 7 | [0.10473359 0.34628908 0.31620293 0.45546876] | [0.09996983 0.50156252 0.85278131 0.73593756] | 13C NMR | 100 MHz | CDCl3 | 156.2, 150.3, 145.4, 139.5, 139.4, 137.8, 132.8, 130.7, 128.5, 126.1, 124.6, 122.4, 122.2, 113.6, 113.2, 21.4, 19.5 | null | [(156.2, None, None), (150.3, None, None), (145.4, None, None), (139.5, None, None), (139.4, None, None), (137.8, None, None), (132.8, None, None), (130.7, None, None), (128.5, None, None), (126.1, None, None), (124.6, None, None), (122.4, None, None), (122.2, None, None), (113.6, None, None), (113.2, None, None), (21.... | 19 | 17 | 17 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cccc(OC)c2-c2ccccn2)cc1)(=O)[O-] | 7 | 8 | [0.10521686 0.77890631 0.32863012 0.87421879] | [0.09996983 0.09414063 0.84946742 0.33007812] | 1H NMR | 400 MHz | CDCl3 | 9.33 (br s, 1 H), 8.66 (d, J = 4.4 Hz, 1 H), 8.03 (d, J = 9.2 Hz, 2 H), 7.77 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.67 (d, J = 8.0 Hz, 1 H), 7.33 (t, J = 8.0 Hz, 1 H), 7.27-7.23 (m, 1 H), 7.16 (d, J = 8.0 Hz, 1 H), 6.94 (d, J = 9.2 Hz, 2 H), 6.77 (d, J = 8.0 Hz, 1 H), 3.81 (s, 3 H) | null | [('brs', [], '1H', 9.33, 9.33), ('d', ['4.4Hz'], '1H', 8.66, 8.66), ('d', ['9.2Hz'], '2H', 8.03, 8.03), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.77, 7.77), ('d', ['8.0Hz'], '1H', 7.67, 7.67), ('t', ['8.0Hz'], '1H', 7.33, 7.33), ('m', [], '1H', 7.27, 7.23), ('d', ['8.0Hz'], '1H', 7.16, 7.16), ('d', ['9.2Hz'], '2H', 6.94, 6.94... | 15 | 11 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cccc(OC)c2-c2ccccn2)cc1)(=O)[O-] | 7 | 8 | [0.10521686 0.77890631 0.32863012 0.87421879] | [0.09996983 0.09414063 0.84946742 0.33007812] | 13C NMR | 100 MHz | CDCl3 | 157.9, 153.9, 149.7, 147.7, 139.5, 139.4, 136.6, 130.0, 127.6, 125.9, 122.1, 119.4, 114.6, 113.7, 106.5, 55.8 | null | [(157.9, None, None), (153.9, None, None), (149.7, None, None), (147.7, None, None), (139.5, None, None), (139.4, None, None), (136.6, None, None), (130.0, None, None), (127.6, None, None), (125.9, None, None), (122.1, None, None), (119.4, None, None), (114.6, None, None), (113.7, None, None), (106.5, None, None), (55.... | 18 | 16 | 16 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccc(OC)cc2-c2ccccn2)cc1)(=O)[O-] | 8 | 8 | [0.10542399 0.37246095 0.32863012 0.46640627] | [0.09996983 0.51015626 0.84891508 0.74687503] | 1H NMR | 400 MHz | CDCl3 | 9.92 (br s, 1 H), 8.67 (d, J = 4.8 Hz, 1 H), 8.06-8.01 (m, 2 H), 7.88 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.69 (d, J = 8.0 Hz, 1 H), 7.49 (d, J = 8.4 Hz, 1 H), 7.36-7.31 (m, 1 H), 7.18 (d, J = 3.2 Hz, 1 H), 7.00 (dd, J = 8.8 Hz, 2.8 Hz, 1 H), 6.92-6.88 (m, 2 H), 3.88 (s, 3 H) | null | [('brs', [], '1H', 9.92, 9.92), ('d', ['4.8Hz'], '1H', 8.67, 8.67), ('m', [], '2H', 8.06, 8.01), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.88, 7.88), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('d', ['8.4Hz'], '1H', 7.49, 7.49), ('m', [], '1H', 7.36, 7.31), ('d', ['3.2Hz'], '1H', 7.18, 7.18), ('dd', ['8.8Hz', '2.8Hz'], '1H', 7.0, 7.... | 15 | 11 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccc(OC)cc2-c2ccccn2)cc1)(=O)[O-] | 8 | 8 | [0.10542399 0.37246095 0.32863012 0.46640627] | [0.09996983 0.51015626 0.84891508 0.74687503] | 13C NMR | 100 MHz | CDCl3 | 156.1, 150.7, 147.1, 139.0, 138.4, 131.8, 130.8, 126.3, 126.2, 124.2, 123.6, 122.5, 115.7, 115.4, 113.6, 55.7 | null | [(156.1, None, None), (150.7, None, None), (147.1, None, None), (139.0, None, None), (138.4, None, None), (131.8, None, None), (130.8, None, None), (126.3, None, None), (126.2, None, None), (124.2, None, None), (123.6, None, None), (122.5, None, None), (115.7, None, None), (115.4, None, None), (113.6, None, None), (55.... | 18 | 16 | 16 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc3ccccc3cc2-c2ccccn2)cc1)(=O)[O-] | 8 | 9 | [0.10273143 0.78906257 0.29852869 0.90156254] | [0.10052215 0.1209961 0.84946742 0.35546879] | 1H NMR | 400 MHz | CDCl3 | 10.62 (br s, 1 H), 8.70 (d, J = 4.8 Hz, 1 H), 8.13-8.09 (m, 3 H), 7.93-7.81 (m, 4 H), 7.72 (d, J = 8.4 Hz, 1 H), 7.50 (t, J = 8.0 Hz, 1 H), 7.41 (t, J = 8.0 Hz, 1 H), 7.35-7.30 (m, 1 H), 7.16 (d, J = 9.2 Hz, 2 H) | null | [('brs', [], '1H', 10.62, 10.62), ('d', ['4.8Hz'], '1H', 8.7, 8.7), ('m', [], '3H', 8.13, 8.09), ('m', [], '4H', 7.93, 7.81), ('d', ['8.4Hz'], '1H', 7.72, 7.72), ('t', ['8.0Hz'], '1H', 7.5, 7.5), ('t', ['8.0Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.35, 7.3), ('d', ['9.2Hz'], '2H', 7.16, 7.16)] | 15 | 13 | 15 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cc3ccccc3cc2-c2ccccn2)cc1)(=O)[O-] | 8 | 9 | [0.10273143 0.78906257 0.29852869 0.90156254] | [0.10052215 0.1209961 0.84946742 0.35546879] | 13C NMR | 100 MHz | CDCl3 | 157.9, 149.5, 147.6, 139.6, 138.0, 136.7, 133.9, 130.5, 129.6, 129.0, 128.1, 127.6, 126.5, 126.1, 125.1, 123.7, 122.3, 116.1, 114.8 | null | [(157.9, None, None), (149.5, None, None), (147.6, None, None), (139.6, None, None), (138.0, None, None), (136.7, None, None), (133.9, None, None), (130.5, None, None), (129.6, None, None), (129.0, None, None), (128.1, None, None), (127.6, None, None), (126.5, None, None), (126.1, None, None), (125.1, None, None), (123... | 21 | 19 | 19 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cccc3ccc4cccnc4c23)cc1)(=O)[O-] | 9 | 9 | [0.10328375 0.40000002 0.29852869 0.49375002] | [0.10052215 0.53750001 0.85057205 0.74687503] | 1H NMR | 400 MHz | CDCl3 | 13.62 (br s, 1 H), 8.89 (dd, J = 4.4 Hz, 1.6 Hz, 1 H), 8.20 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 8.16-8.11 (m, 2 H), 7.79-7.74 (m, 2 H), 7.65-7.58 (m, 2 H), 7.54-7.48 (m, 2 H), 7.38-7.33 (m, 2 H) | null | [('brs', [], '1H', 13.62, 13.62), ('dd', ['4.4Hz', '1.6Hz'], '1H', 8.89, 8.89), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 8.16, 8.11), ('m', [], '2H', 7.79, 7.74), ('m', [], '2H', 7.65, 7.58), ('m', [], '2H', 7.54, 7.48), ('m', [], '2H', 7.38, 7.33)] | 13 | 11 | 13 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2cccc3ccc4cccnc4c23)cc1)(=O)[O-] | 9 | 9 | [0.10328375 0.40000002 0.29852869 0.49375002] | [0.10052215 0.53750001 0.85057205 0.74687503] | 13C NMR | 100 MHz | CDCl3 | 149.3, 147.8, 145.9, 141.6, 140.2, 136.4, 135.9, 129.2, 128.3, 127.4, 125.9, 125.5, 121.2, 120.7, 117.9, 116.4, 114.5 | null | [(149.3, None, None), (147.8, None, None), (145.9, None, None), (141.6, None, None), (140.2, None, None), (136.4, None, None), (135.9, None, None), (129.2, None, None), (128.3, None, None), (127.4, None, None), (125.9, None, None), (125.5, None, None), (121.2, None, None), (120.7, None, None), (117.9, None, None), (116... | 19 | 17 | 17 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccc3ccccc3n2)cc1 | 9 | 10 | [0.10273143 0.78515632 0.27726439 0.90546879] | [0.09941751 0.12119141 0.85278131 0.35546879] | 1H NMR | 400 MHz | CDCl3 | 11.77 (br s, 1 H), 8.26 (d, J = 8.4 Hz, 1 H), 8.14-8.07 (m, 3 H), 7.88-7.81 (m, 3 H), 7.78 (t, J = 7.2 Hz, 1 H), 7.63 (d, J = 8.0 Hz, 1 H), 7.57 (t, J = 7.2 Hz, 1 H), 7.40 (t, J = 8.0 Hz, 1 H), 7.19-7.11 (m, 3 H) | null | [('brs', [], '1H', 11.77, 11.77), ('d', ['8.4Hz'], '1H', 8.26, 8.26), ('m', [], '3H', 8.14, 8.07), ('m', [], '3H', 7.88, 7.81), ('t', ['7.2Hz'], '1H', 7.78, 7.78), ('d', ['8.0Hz'], '1H', 7.63, 7.63), ('t', ['7.2Hz'], '1H', 7.57, 7.57), ('t', ['8.0Hz'], '1H', 7.4, 7.4), ('m', [], '3H', 7.19, 7.11)] | 15 | 13 | 15 |
10.1002_ejoc.201301430 | O=[N+]([O-])c1ccc(Nc2ccccc2-c2ccc3ccccc3n2)cc1 | 9 | 10 | [0.10273143 0.78515632 0.27726439 0.90546879] | [0.09941751 0.12119141 0.85278131 0.35546879] | 13C NMR | 100 MHz | CDCl3 | 157.6, 149.1, 146.0, 140.1, 139.8, 137.6, 130.5, 130.4, 130.1, 128.1, 127.6, 126.9, 126.8, 126.5, 126.0, 122.5, 120.7, 119.6, 115.1 | null | [(157.6, None, None), (149.1, None, None), (146.0, None, None), (140.1, None, None), (139.8, None, None), (137.6, None, None), (130.5, None, None), (130.4, None, None), (130.1, None, None), (128.1, None, None), (127.6, None, None), (126.9, None, None), (126.8, None, None), (126.5, None, None), (126.0, None, None), (122... | 21 | 19 | 19 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccccc2-n2cccn2)cc1)(=O)[O-] | 10 | 10 | [0.10328375 0.39609377 0.27974982 0.47890626] | [0.10052215 0.52031253 0.85057205 0.72812506] | 1H NMR | 400 MHz | CDCl3 | 8.13-8.07 (m, 2 H), 7.83-7.78 (m, 2 H), 7.61 (dd, J = 8.0 Hz, 1.2 Hz, 1 H), 7.41-7.33 (m, 2 H), 7.15 (td, J = 8.0 Hz, 1.2 Hz, 1 H), 7.08-7.03 (m, 2 H), 6.48 (t, J = 2.0 Hz, 1 H) | null | [('m', [], '2H', 8.13, 8.07), ('m', [], '2H', 7.83, 7.78), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.41, 7.33), ('td', ['8.0Hz', '1.2Hz'], '1H', 7.15, 7.15), ('m', [], '2H', 7.08, 7.03), ('t', ['2.0Hz'], '1H', 6.48, 6.48)] | 12 | 10 | 11 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccccc2-n2cccn2)cc1)(=O)[O-] | 10 | 10 | [0.10328375 0.39609377 0.27974982 0.47890626] | [0.10052215 0.52031253 0.85057205 0.72812506] | 13C NMR | 100 MHz | CDCl3 | 148.9, 141.0, 140.2, 134.0, 130.7, 129.9, 128.0, 126.0, 124.1, 123.3, 121.0, 115.0, 107.1 | null | [(148.9, None, None), (141.0, None, None), (140.2, None, None), (134.0, None, None), (130.7, None, None), (129.9, None, None), (128.0, None, None), (126.0, None, None), (124.1, None, None), (123.3, None, None), (121.0, None, None), (115.0, None, None), (107.1, None, None)] | 15 | 13 | 13 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccccc2-c2ncccn2)cc1)(=O)[O-] | 10 | 11 | [0.10459551 0.77031253 0.28416839 0.86406253] | [0.09996983 0.09394532 0.85057205 0.30273439] | 1H NMR | 400 MHz | CDCl3 | 8.86 (d, J = 4.8 Hz, 2 H), 8.52 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 8.16-8.12 (m, 2 H), 7.58 (dd, J = 8.0 Hz, 1.2 Hz, 1 H), 7.47-7.41 (m, 1 H), 7.27-7.20 (m, 3 H), 7.17-7.12 (m, 1 H) | null | [('d', ['4.8Hz'], '2H', 8.86, 8.86), ('dd', ['8.0Hz', '1.6Hz'], '1H', 8.52, 8.52), ('m', [], '2H', 8.16, 8.12), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.58, 7.58), ('m', [], '1H', 7.47, 7.41), ('m', [], '3H', 7.27, 7.2), ('m', [], '1H', 7.17, 7.12)] | 12 | 9 | 11 |
10.1002_ejoc.201301430 | [N+](c1ccc(Nc2ccccc2-c2ncccn2)cc1)(=O)[O-] | 10 | 11 | [0.10459551 0.77031253 0.28416839 0.86406253] | [0.09996983 0.09394532 0.85057205 0.30273439] | 13C NMR | 100 MHz | CDCl3 | 165.1, 156.5, 148.9, 141.5, 140.3, 131.8, 131.5, 126.0, 124.4, 122.0, 118.6, 118.4, 116.1 | null | [(165.1, None, None), (156.5, None, None), (148.9, None, None), (141.5, None, None), (140.3, None, None), (131.8, None, None), (131.5, None, None), (126.0, None, None), (124.4, None, None), (122.0, None, None), (118.6, None, None), (118.4, None, None), (116.1, None, None)] | 16 | 13 | 13 |
10.1002_ejoc.201301430 | CC(=O)c1ccc(Nc2ccccc2-c2ccccn2)cc1 | 11 | 11 | [0.10273143 0.34570316 0.28831078 0.45429688] | [0.09996983 0.50117192 0.85333365 0.76367195] | 1H NMR | 400 MHz | CDCl3 | 10.54 (br s, 1 H), 8.65 (d, J = 4.0 Hz, 1 H), 7.85 (d, J = 8.4 Hz, 2 H), 7.81 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 7.70 (d, J = 8.0 Hz, 1 H), 7.63 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 7.60 (d, J = 7.6 Hz, 1 H), 7.35 (td, J = 8.4 Hz, 1.6 Hz, 1 H), 7.26 (t, J = 6.0 Hz, 1 H), 7.12 (d, J = 9.2 Hz, 2 H), 7.08 (t, J = 7.6 Hz, 1 H), 2.51... | null | [('brs', [], '1H', 10.54, 10.54), ('d', ['4.0Hz'], '1H', 8.65, 8.65), ('d', ['8.4Hz'], '2H', 7.85, 7.85), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.81, 7.81), ('d', ['8.0Hz'], '1H', 7.7, 7.7), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.63, 7.63), ('d', ['7.6Hz'], '1H', 7.6, 7.6), ('td', ['8.4Hz', '1.6Hz'], '1H', 7.35, 7.35), ('t', ['... | 16 | 12 | 16 |
10.1002_ejoc.201301430 | CC(=O)c1ccc(Nc2ccccc2-c2ccccn2)cc1 | 11 | 11 | [0.10273143 0.34570316 0.28831078 0.45429688] | [0.09996983 0.50117192 0.85333365 0.76367195] | 13C NMR | 100 MHz | CDCl3 | 196.4, 158.2, 147.8, 147.3, 140.3, 137.6, 130.4, 130.1, 129.7, 129.0, 127.0, 123.1, 121.8, 121.7, 119.5, 115.7, 26.1 | null | [(196.4, None, None), (158.2, None, None), (147.8, None, None), (147.3, None, None), (140.3, None, None), (137.6, None, None), (130.4, None, None), (130.1, None, None), (129.7, None, None), (129.0, None, None), (127.0, None, None), (123.1, None, None), (121.8, None, None), (121.7, None, None), (119.5, None, None), (115... | 19 | 17 | 17 |
10.1002_ejoc.201301430 | C(c1ccc(Nc2ccccc2-c2ccccn2)cc1)(OC)=O | 11 | 12 | [0.10280047 0.80781254 0.3004618 0.90156254] | [0.09996983 0.12128907 0.84891508 0.38457034] | 1H NMR | 400 MHz | CDCl3 | 10.50 (br s, 1 H), 8.64 (d, J = 4.4 Hz, 1 H), 7.90 (d, J = 8.8 Hz, 2 H), 7.79 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.69 (d, J = 8.4 Hz, 1 H), 7.62 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 7.59 (d, J = 8.0 Hz, 1 H), 7.33 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.25-7.21 (m, 1 H), 7.12 (d, J = 8.4 Hz, 2 H), 7.05 (td, J = 7.6 Hz, 0.8 Hz, 1 H), 3.... | null | [('brs', [], '1H', 10.5, 10.5), ('d', ['4.4Hz'], '1H', 8.64, 8.64), ('d', ['8.8Hz'], '2H', 7.9, 7.9), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.79, 7.79), ('d', ['8.4Hz'], '1H', 7.69, 7.69), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.62, 7.62), ('d', ['8.0Hz'], '1H', 7.59, 7.59), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.33, 7.33), ('m', []... | 16 | 12 | 16 |
10.1002_ejoc.201301430 | C(c1ccc(Nc2ccccc2-c2ccccn2)cc1)(OC)=O | 11 | 12 | [0.10280047 0.80781254 0.3004618 0.90156254] | [0.09996983 0.12128907 0.84891508 0.38457034] | 13C NMR | 100 MHz | CDCl3 | 167.0, 158.4, 147.5, 147.4, 140.6, 137.5, 131.3, 130.1, 129.7, 126.8, 123.0, 121.6, 121.5, 121.1, 119.1, 115.9, 51.6 | null | [(167.0, None, None), (158.4, None, None), (147.5, None, None), (147.4, None, None), (140.6, None, None), (137.5, None, None), (131.3, None, None), (130.1, None, None), (129.7, None, None), (126.8, None, None), (123.0, None, None), (121.6, None, None), (121.5, None, None), (121.1, None, None), (119.1, None, None), (115... | 19 | 17 | 17 |
10.1002_ejoc.201301430 | C(c1ccc(Nc2ccccc2-c2ccccn2)cc1)#N | 12 | 12 | [0.10293855 0.42890626 0.26815112 0.52031253] | [0.10052215 0.56640629 0.84946742 0.80312501] | 1H NMR | 400 MHz | CDCl3 | 10.57 (br s, 1 H), 8.65 (dd, J = 4.8 Hz, 0.8 Hz, 1 H), 7.83 (td, J = 8.0 Hz, 2.0 Hz, 1 H), 7.71 (d, J = 8.0 Hz, 1 H), 7.65 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 7.54 (dd, J = 8.0 Hz, 1.2 Hz, 1 H), 7.48-7.42 (m, 2 H), 7.36 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.30-7.25 (m, 1 H), 7.13-7.07 (m, 3 H) | null | [('brs', [], '1H', 10.57, 10.57), ('dd', ['4.8Hz', '0.8Hz'], '1H', 8.65, 8.65), ('td', ['8.0Hz', '2.0Hz'], '1H', 7.83, 7.83), ('d', ['8.0Hz'], '1H', 7.71, 7.71), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.65, 7.65), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.54, 7.54), ('m', [], '2H', 7.48, 7.42), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.36... | 13 | 11 | 13 |
10.1002_ejoc.201301430 | C(c1ccc(Nc2ccccc2-c2ccccn2)cc1)#N | 12 | 12 | [0.10293855 0.42890626 0.26815112 0.52031253] | [0.10052215 0.56640629 0.84946742 0.80312501] | 13C NMR | 100 MHz | CDCl3 | 158.0, 147.3, 147.2, 139.8, 137.7, 133.6, 130.2, 129.8, 127.3, 123.1, 122.3, 121.9, 119.9, 119.7, 116.3, 101.5 | null | [(158.0, None, None), (147.3, None, None), (147.2, None, None), (139.8, None, None), (137.7, None, None), (133.6, None, None), (130.2, None, None), (129.8, None, None), (127.3, None, None), (123.1, None, None), (122.3, None, None), (121.9, None, None), (119.9, None, None), (119.7, None, None), (116.3, None, None), (101... | 18 | 16 | 16 |
10.1002_ejoc.201301430 | Brc1ccc(Nc2ccccc2-c2ccccn2)cc1 | 13 | 13 | [0.10280047 0.09550781 0.26290409 0.18710938] | [0.10052215 0.23281251 0.85278131 0.46718751] | 1H NMR | 400 MHz | CDCl3 | 8.63 (d, J = 4.4 Hz, 1 H), 7.83 (td, J = 8.0 Hz, 1.6 Hz, 1 H), 7.73 (d, J = 8.0 Hz, 1 H), 7.61 (dd, J = 8.0 Hz, 1.6 Hz, 1 H), 7.42 (dd, J = 8.4 Hz, 1.2 Hz, 1 H), 7.35-7.25 (m, 4 H), 7.06-7.02 (m, 2 H), 6.98 (td, J = 7.2 Hz, 1.2 Hz, 1 H) | null | [('d', ['4.4Hz'], '1H', 8.63, 8.63), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.83, 7.83), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.61, 7.61), ('dd', ['8.4Hz', '1.2Hz'], '1H', 7.42, 7.42), ('m', [], '4H', 7.35, 7.25), ('m', [], '2H', 7.06, 7.02), ('td', ['7.2Hz', '1.2Hz'], '1H', 6.98, 6.98)] | 13 | 11 | 12 |
10.1002_ejoc.201301430 | Brc1ccc(Nc2ccccc2-c2ccccn2)cc1 | 13 | 13 | [0.10280047 0.09550781 0.26290409 0.18710938] | [0.10052215 0.23281251 0.85278131 0.46718751] | 13C NMR | 100 MHz | CDCl3 | 158.3, 146.9, 142.3, 142.1, 137.8, 132.1, 130.04, 130.00, 125.2, 123.2, 121.6, 120.5, 117.6, 112.8 | null | [(158.3, None, None), (146.9, None, None), (142.3, None, None), (142.1, None, None), (137.8, None, None), (132.1, None, None), (130.04, None, None), (130.0, None, None), (125.2, None, None), (123.2, None, None), (121.6, None, None), (120.5, None, None), (117.6, None, None), (112.8, None, None)] | 17 | 15 | 14 |
10.1021_acs.orglett.7b02443 | O(CC=C1CCCC1)[Si](C)(C)C(C)(C)C | 4 | 4 | [0.67272519 0.11826172 0.83621172 0.18076172] | [0.14691699 0.23281251 0.84946742 0.77500006] | 13C NMR | 100 MHz | CDCl3 | 196.6, 105.0, 92.2, 62.4, 31.1, 27.0, 25.9, 18.4,-5.1 | null | [(196.6, None, None), (105.0, None, None), (92.2, None, None), (62.4, None, None), (31.1, None, None), (27.0, None, None), (25.9, None, None), (18.4, None, None), (-5.1, None, None)] | 13 | 8 | 9 |
10.1021_acs.orglett.7b02443 | O(CC=C1CCCCC1)[Si](C)(C)C(C)(C)C | 5 | 5 | [0.67659141 0.08999024 0.84228726 0.15566408] | [0.1474693 0.20429688 0.84781045 0.46914064] | 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 | O(CC=C1CCCCCC1)[Si](C)(C)C(C)(C)C | 5 | 5 | [0.66609731 0.54296879 0.84394423 0.61250004] | [0.14802163 0.66718754 0.84836274 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 201.1, 105.5, 89.4, 62.7, 32.3, 29.4, 28.4, 26.0, 18.4,-5.1 | null | [(201.1, None, None), (105.5, None, None), (89.4, None, None), (62.7, None, None), (32.3, None, None), (29.4, None, None), (28.4, None, None), (26.0, None, None), (18.4, None, None), (-5.1, None, None)] | 15 | 9 | 10 |
10.1021_acs.orglett.7b02443 | O(CC=C1CCCCCCC1)[Si](C)(C)C(C)(C)C | 6 | 6 | [0.66002183 0.2339844 0.84339189 0.3074219 ] | [0.1474693 0.36152344 0.85167668 0.65390631] | 13C NMR | 100 MHz | CDCl3 | 201.3, 105.5, 90.0, 62.3, 31.5, 26.8, 26.7, 26.1, 26.0, 18.4,-5.0 | null | [(201.3, None, None), (105.5, None, None), (90.0, None, None), (62.3, None, None), (31.5, None, None), (26.8, None, None), (26.7, None, None), (26.1, None, None), (26.0, None, None), (18.4, None, None), (-5.0, None, None)] | 16 | 10 | 11 |
10.1021_acs.orglett.7b02443 | CCCC(=C=CCO[Si](C)(C)C(C)(C)C)CC | 8 | 8 | [0.67217285 0.17294922 0.84007795 0.25664064] | [0.1474693 0.30566406 0.85057205 0.62734376] | 13C NMR | 400 MHz | CDCl3 | 200.0, 107.2, 92.9, 62.6, 34.6, 25.9, 25.4, 20.9, 18.3, 13.8, 12.3,-5.1 | null | [(200.0, None, None), (107.2, None, None), (92.9, None, None), (62.6, None, None), (34.6, None, None), (25.9, None, None), (25.4, None, None), (20.9, None, None), (18.3, None, None), (13.8, None, None), (12.3, None, None), (-5.1, None, None)] | 15 | 12 | 12 |
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