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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c8sc03730b | O(CCCCCCc1ccccc1)C(F)(F)F | 69 | 69 | [0.62633032 0.65000006 0.82295608 0.68437503] | [0.14691699 0.72578129 0.85057205 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 142.7, 128.5, 128.4, 125.8, 121.9 (q, J = 254.5 Hz), 67.6 (q, J = 3.1 Hz), 35.9, 31.4, 28.8, 28.8, 25.5 | null | [(142.7, None, None), (128.5, None, None), (128.4, None, None), (125.8, None, None), (121.9, 'q', 254.5), (67.6, 'q', 3.1), (35.9, None, None), (31.4, None, None), (28.8, None, None), (28.8, None, None), (25.5, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | O(CCCCCCc1ccccc1)C(F)(F)F | 69 | 69 | [0.62633032 0.65000006 0.82295608 0.68437503] | [0.14691699 0.72578129 0.85057205 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -60.42 | null | [(-60.42, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | CCCCN(CCCCCCOC(F)(F)F)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 71 | 71 | [0.5777262 0.73203131 0.84283955 0.81953129] | [0.14802163 0.85625003 0.84946742 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.5 Hz, 2H), 7.45 (d, J = 8.6 Hz, 2H), 7.17-7.15 (m, 2H), 7.10-7.08 (m, 2H), 6.74 (s, 1H), 3.94 (t, J = 6.4 Hz, 2H), 3.10 (t, J = 7.5 Hz, 4H), 2.37 (s, 3H), 1.70-1.63 (m, 2H), 1.57-1.23 (m, 10H), 0.89 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.78, 7.78), ('d', ['8.6Hz'], '2H', 7.45, 7.45), ('m', [], '2H', 7.17, 7.15), ('m', [], '2H', 7.1, 7.08), ('s', [], '1H', 6.74, 6.74), ('t', ['6.4Hz'], '2H', 3.94, 3.94), ('t', ['7.5Hz'], '4H', 3.1, 3.1), ('s', [], '3H', 2.37, 2.37), ('m', [], '2H', 1.7, 1.63), ('m', [], '10H', 1.57, 1.23), ('t'... | 33 | 16 | 33 |
10.1039_c8sc03730b | CCCCN(CCCCCCOC(F)(F)F)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 71 | 71 | [0.5777262 0.73203131 0.84283955 0.81953129] | [0.14802163 0.85625003 0.84946742 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 145.3, 144.1 (q, J = 38.7 Hz), 142.3, 139.9, 139.8, 129.8, 128.8, 128.1, 125.8, 125.6, 121.8 (q, J = 254.6 Hz), 121.2 (q, J = 269.8 Hz), 106.3, 67.4 (q, J = 2.9 Hz), 48.1, 30.7, 28.7, 28.6, 26.2, 25.2, 21.4, 20.0, 13.7 | null | [(145.3, None, None), (144.1, 'q', 38.7), (142.3, None, None), (139.9, None, None), (139.8, None, None), (129.8, None, None), (128.8, None, None), (128.1, None, None), (125.8, None, None), (125.6, None, None), (121.8, 'q', 254.6), (121.2, 'q', 269.8), (106.3, None, None), (67.4, 'q', 2.9), (48.1, None, None), (30.7, No... | 28 | 24 | 23 |
10.1039_c8sc03730b | CCCCN(CCCCCCOC(F)(F)F)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 71 | 71 | [0.5777262 0.73203131 0.84283955 0.81953129] | [0.14802163 0.85625003 0.84946742 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -60.65,-62.42 | null | [(-60.65, None, None), (-62.42, None, None)] | 6 | 2 | 2 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC=CC=1)=O | 73 | 73 | [0.6064468 0.13300782 0.84504885 0.18769532] | [0.1474693 0.24140626 0.85001971 0.42187504] | 1H NMR | 400 MHz | CDCl3 | 8.08-8.00 (m, 2H), 7.62-7.51 (m, 1H), 7.46-7.42 (m, 2H), 4.33 (t, J = 6.5 Hz, 2H), 2.91 (t, J = 7.3 Hz, 2H), 1.84-1.74 (m, 4H), 1.61-1.54 (m, 2H) | null | [('m', [], '2H', 8.08, 8.0), ('m', [], '1H', 7.62, 7.51), ('m', [], '2H', 7.46, 7.42), ('t', ['6.5Hz'], '2H', 4.33, 4.33), ('t', ['7.3Hz'], '2H', 2.91, 2.91), ('m', [], '4H', 1.84, 1.74), ('m', [], '2H', 1.61, 1.54)] | 15 | 8 | 15 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC=CC=1)=O | 73 | 73 | [0.6064468 0.13300782 0.84504885 0.18769532] | [0.1474693 0.24140626 0.85001971 0.42187504] | 13C NMR | 101 MHz | CDCl3 | 166.7, 131.3 (q, J = 305.6 Hz), 130.4, 129.7, 128.5, 64.7, 29.8 (q, J = 1.9 Hz), 29.3, 28.3, 25.2 | null | [(166.7, None, None), (131.3, 'q', 305.6), (130.4, None, None), (129.7, None, None), (128.5, None, None), (64.7, None, None), (29.8, 'q', 1.9), (29.3, None, None), (28.3, None, None), (25.2, None, None)] | 13 | 11 | 10 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC=CC=1)=O | 73 | 73 | [0.6064468 0.13300782 0.84504885 0.18769532] | [0.1474693 0.24140626 0.85001971 0.42187504] | 19F NMR | 376 MHz | CDCl3 | -41.40 | null | [(-41.4, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(C)=CC=1)=O | 73 | 73 | [0.59319115 0.62968753 0.84504885 0.68437503] | [0.14691699 0.74570318 0.84946742 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 8.1 Hz, 2H), 7.14 (d, J = 8.0 Hz, 2H), 4.22 (t, J = 6.5 Hz, 2H), 2.81 (t, J = 7.4 Hz, 2H), 2.31 (s, 3H), 1.74-1.64 (m, 4H), 1.51-1.44 (m, 2H) | null | [('d', ['8.1Hz'], '2H', 7.84, 7.84), ('d', ['8.0Hz'], '2H', 7.14, 7.14), ('t', ['6.5Hz'], '2H', 4.22, 4.22), ('t', ['7.4Hz'], '2H', 2.81, 2.81), ('s', [], '3H', 2.31, 2.31), ('m', [], '4H', 1.74, 1.64), ('m', [], '2H', 1.51, 1.44)] | 17 | 8 | 17 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(C)=CC=1)=O | 73 | 73 | [0.59319115 0.62968753 0.84504885 0.68437503] | [0.14691699 0.74570318 0.84946742 0.88906251] | 13C NMR | 101 MHz | CDCl3 | 166.7, 143.7, 131.2 (q, J = 305.6 Hz), 129.6, 129.2, 127.7, 64.4, 29.8 (q, J = 1.9 Hz), 29.2, 28.3, 25.2, 21.7 | null | [(166.7, None, None), (143.7, None, None), (131.2, 'q', 305.6), (129.6, None, None), (129.2, None, None), (127.7, None, None), (64.4, None, None), (29.8, 'q', 1.9), (29.2, None, None), (28.3, None, None), (25.2, None, None), (21.7, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(C)=CC=1)=O | 73 | 73 | [0.59319115 0.62968753 0.84504885 0.68437503] | [0.14691699 0.74570318 0.84946742 0.88906251] | 19F NMR | 376 MHz | CDCl3 | -41.40 | null | [(-41.4, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(C2C=CC=CC=2)=CC=1)=O | 74 | 74 | [0.59319115 0.31074219 0.84394423 0.36582033] | [0.14802163 0.38984376 0.84946742 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 8.01 (d, J = 8.4 Hz, 2H), 7.56 (d, J = 8.4 Hz, 2H), 7.52 (d, J = 7.2 Hz, 2H), 7.36 (t, J = 7.4 Hz, 2H), 7.29 (t, J = 7.3 Hz, 1H), 4.25 (t, J = 6.5 Hz, 2H), 2.81 (t, J = 7.4 Hz, 2H), 1.87-1.77 (m, 4H), 1.64-1.57 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 8.01, 8.01), ('d', ['8.4Hz'], '2H', 7.56, 7.56), ('d', ['7.2Hz'], '2H', 7.52, 7.52), ('t', ['7.4Hz'], '2H', 7.36, 7.36), ('t', ['7.3Hz'], '1H', 7.29, 7.29), ('t', ['6.5Hz'], '2H', 4.25, 4.25), ('t', ['7.4Hz'], '2H', 2.81, 2.81), ('m', [], '4H', 1.87, 1.77), ('m', [], '2H', 1.64, 1.57)] | 19 | 10 | 19 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(C2C=CC=CC=2)=CC=1)=O | 74 | 74 | [0.59319115 0.31074219 0.84394423 0.36582033] | [0.14802163 0.38984376 0.84946742 0.58750002] | 13C NMR | 101 MHz | CDCl3 | 165.4, 144.6, 138.9, 130.1 (q, J = 305.7 Hz), 129.0, 128.0, 127.9, 127.1, 126.2, 126.0, 63.5, 28.7 (q, J = 1.7 Hz), 28.1, 27.2, 24.0 | null | [(165.4, None, None), (144.6, None, None), (138.9, None, None), (130.1, 'q', 305.7), (129.0, None, None), (128.0, None, None), (127.9, None, None), (127.1, None, None), (126.2, None, None), (126.0, None, None), (63.5, None, None), (28.7, 'q', 1.7), (28.1, None, None), (27.2, None, None), (24.0, None, None)] | 19 | 15 | 15 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(C2C=CC=CC=2)=CC=1)=O | 74 | 74 | [0.59319115 0.31074219 0.84394423 0.36582033] | [0.14802163 0.38984376 0.84946742 0.58750002] | 19F NMR | 376 MHz | CDCl3 | -41.43 | null | [(-41.43, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(OC(F)(F)F)=CC=1)=O | 76 | 76 | [0.59319115 0.12783204 0.84394423 0.1801758 ] | [0.14802163 0.20429688 0.85057205 0.40312503] | 1H NMR | 400 MHz | CDCl3 | 8.09 (d, J = 8.7 Hz, 2H), 7.27 (d, J = 8.3 Hz, 2H), 4.35 (t, J = 6.5 Hz, 2H), 2.92 (t, J = 7.3 Hz, 2H), 1.85-1.75 (m, 4H), 1.61-1.54 (m, 2H) | null | [('d', ['8.7Hz'], '2H', 8.09, 8.09), ('d', ['8.3Hz'], '2H', 7.27, 7.27), ('t', ['6.5Hz'], '2H', 4.35, 4.35), ('t', ['7.3Hz'], '2H', 2.92, 2.92), ('m', [], '4H', 1.85, 1.75), ('m', [], '2H', 1.61, 1.54)] | 14 | 7 | 14 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(OC(F)(F)F)=CC=1)=O | 76 | 76 | [0.59319115 0.12783204 0.84394423 0.1801758 ] | [0.14802163 0.20429688 0.85057205 0.40312503] | 13C NMR | 101 MHz | CDCl3 | 165.5, 152.8 (q, J = 1.6 Hz), 131.7, 131.3 (q, J = 305.7 Hz), 128.8, 120.4 (q, J = 258.5 Hz), 120.4, 65.0, 29.8 (q, J = 1.8 Hz), 29.2, 28.2, 25.1 | null | [(165.5, None, None), (152.8, 'q', 1.6), (131.7, None, None), (131.3, 'q', 305.7), (128.8, None, None), (120.4, 'q', 258.5), (120.4, None, None), (65.0, None, None), (29.8, 'q', 1.8), (29.2, None, None), (28.2, None, None), (25.1, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=CC(OC(F)(F)F)=CC=1)=O | 76 | 76 | [0.59319115 0.12783204 0.84394423 0.1801758 ] | [0.14802163 0.20429688 0.85057205 0.40312503] | 19F NMR | 376 MHz | CDCl3 | -41.11,-57.60 | null | [(-41.11, None, None), (-57.6, None, None)] | 6 | 2 | 2 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=C2C(C=CC=C2)=CC=1)=O | 76 | 76 | [0.59650509 0.60859379 0.84394423 0.65703128] | [0.1474693 0.68906256 0.84946742 0.87031254] | 1H NMR | 400 MHz | CDCl3 | 8.62 (s, 1H), 8.08 (d, J = 8.6 Hz, 1H), 7.96 (d, J = 7.9 Hz, 1H), 7.90-7.87 (m, 2H), 7.62-7.53 (m, 2H), 4.39 (t, J = 6.5 Hz, 2H), 2.92 (t, J = 7.4 Hz, 2H), 1.88-1.76 (m, 4H), 1.63-1.56 (m, 2H) | null | [('s', [], '1H', 8.62, 8.62), ('d', ['8.6Hz'], '1H', 8.08, 8.08), ('d', ['7.9Hz'], '1H', 7.96, 7.96), ('m', [], '2H', 7.9, 7.87), ('m', [], '2H', 7.62, 7.53), ('t', ['6.5Hz'], '2H', 4.39, 4.39), ('t', ['7.4Hz'], '2H', 2.92, 2.92), ('m', [], '4H', 1.88, 1.76), ('m', [], '2H', 1.63, 1.56)] | 17 | 12 | 17 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=C2C(C=CC=C2)=CC=1)=O | 76 | 76 | [0.59650509 0.60859379 0.84394423 0.65703128] | [0.1474693 0.68906256 0.84946742 0.87031254] | 13C NMR | 101 MHz | CDCl3 | 166.8, 135.6, 132.6, 131.3 (d, J = 305.8 Hz), 131.1, 129.4, 128.3, 128.2, 127.8, 127.6, 126.7, 125.3, 64.8, 29.8 (q, J = 1.6 Hz), 29.2, 28.3, 25.1 | null | [(166.8, None, None), (135.6, None, None), (132.6, None, None), (131.3, 'd', 305.8), (131.1, None, None), (129.4, None, None), (128.3, None, None), (128.2, None, None), (127.8, None, None), (127.6, None, None), (126.7, None, None), (125.3, None, None), (64.8, None, None), (29.8, 'q', 1.6), (29.2, None, None), (28.3, No... | 17 | 17 | 17 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=C2C(C=CC=C2)=CC=1)=O | 76 | 76 | [0.59650509 0.60859379 0.84394423 0.65703128] | [0.1474693 0.68906256 0.84946742 0.87031254] | 19F NMR | 376 MHz | CDCl3 | -41.41 | null | [(-41.41, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=NC(F)=CC=1)=O | 77 | 77 | [0.59760972 0.28359376 0.84504885 0.33984379] | [0.14691699 0.37109379 0.84836274 0.55078129] | 1H NMR | 400 MHz | CDCl3 | 8.85 (d, J = 2.4 Hz, 1H), 8.40-8.36 (m, 1H), 6.99 (dd, J = 8.5, 2.8 Hz, 1H), 4.35 (t, J = 6.5 Hz, 2H), 2.89 (t, J = 7.3 Hz, 2H), 1.84-1.73 (m, 4H), 1.59-1.50 (m, 2H) | null | [('d', ['2.4Hz'], '1H', 8.85, 8.85), ('m', [], '1H', 8.4, 8.36), ('dd', ['8.5Hz', '2.8Hz'], '1H', 6.99, 6.99), ('t', ['6.5Hz'], '2H', 4.35, 4.35), ('t', ['7.3Hz'], '2H', 2.89, 2.89), ('m', [], '4H', 1.84, 1.73), ('m', [], '2H', 1.59, 1.5)] | 13 | 8 | 13 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=NC(F)=CC=1)=O | 77 | 77 | [0.59760972 0.28359376 0.84504885 0.33984379] | [0.14691699 0.37109379 0.84836274 0.55078129] | 13C NMR | 101 MHz | CDCl3 | 166.0 (d, J = 245.7 Hz), 164.3, 150.4 (d, J = 16.4 Hz), 142.6 (d, J = 8.9 Hz), 131.2 (q, J = 305.3 Hz), 124.7 (d, J = 4.5 Hz), 109.6 (d, J = 37.3 Hz), 65.3, 29.8 (q, J = 1.9 Hz), 29 | null | [(166.0, 'd', 245.7), (164.3, None, None), (150.4, 'd', 16.4), (142.6, 'd', 8.9), (131.2, 'q', 305.3), (124.7, 'd', 4.5), (109.6, 'd', 37.3), (65.3, None, None), (29.8, 'q', 1.9), (29.0, None, None)] | 12 | 12 | 10 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C=NC(F)=CC=1)=O | 77 | 77 | [0.59760972 0.28359376 0.84504885 0.33984379] | [0.14691699 0.37109379 0.84836274 0.55078129] | 19F NMR | 376 MHz | CDCl3 | -41.40,-61.64 | null | [(-41.4, None, None), (-61.64, None, None)] | 4 | 2 | 2 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C2C(=CC=CC=2)N(C)C=1)=O | 77 | 77 | [0.60865611 0.75625001 0.84615348 0.81796881] | [0.14912627 0.83671878 0.84836274 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 8.18-8.13 (m, 1H), 7.77 (s, 1H), 7.35-7.26 (m, 3H), 4.34 (t, J = 6.5 Hz, 2H), 3.83 (s, 3H), 2.92 (t, J = 7.3 Hz, 2H), 1.86-1.75 (m, 4H), 1.63-1.57 (m, 2H) | null | [('m', [], '1H', 8.18, 8.13), ('s', [], '1H', 7.77, 7.77), ('m', [], '3H', 7.35, 7.26), ('t', ['6.5Hz'], '2H', 4.34, 4.34), ('s', [], '3H', 3.83, 3.83), ('t', ['7.3Hz'], '2H', 2.92, 2.92), ('m', [], '4H', 1.86, 1.75), ('m', [], '2H', 1.63, 1.57)] | 18 | 11 | 18 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C2C(=CC=CC=2)N(C)C=1)=O | 77 | 77 | [0.60865611 0.75625001 0.84615348 0.81796881] | [0.14912627 0.83671878 0.84836274 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 165.2, 137.2, 135.2, 131.3 (q, J = 305.6 Hz), 126.7, 122.9, 122.0, 121.7, 109.9, 107.1, 63.4, 33.5, 29.9 (q, J = 1.9 Hz), 29.3, 28.5, 25.3 | null | [(165.2, None, None), (137.2, None, None), (135.2, None, None), (131.3, 'q', 305.6), (126.7, None, None), (122.9, None, None), (122.0, None, None), (121.7, None, None), (109.9, None, None), (107.1, None, None), (63.4, None, None), (33.5, None, None), (29.9, 'q', 1.9), (29.3, None, None), (28.5, None, None), (25.3, None... | 16 | 16 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1C2C(=CC=CC=2)N(C)C=1)=O | 77 | 77 | [0.60865611 0.75625001 0.84615348 0.81796881] | [0.14912627 0.83671878 0.84836274 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -41.33 | null | [(-41.33, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1SC(Br)=CC=1)=O | 78 | 78 | [0.60423754 0.42265628 0.84725811 0.46796879] | [0.14857395 0.50078128 0.85112439 0.69921882] | 1H NMR | 400 MHz | CDCl3 | 7.53 (d, J = 4.0 Hz, 1H), 7.06 (d, J = 4.0 Hz, 1H), 4.27 (t, J = 6.5 Hz, 2H), 2.89 (t, J = 7.4 Hz, 2H), 1.79-1.72 (m, 4H), 1.57-1.49 (m, 2H) | null | [('d', ['4.0Hz'], '1H', 7.53, 7.53), ('d', ['4.0Hz'], '1H', 7.06, 7.06), ('t', ['6.5Hz'], '2H', 4.27, 4.27), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('m', [], '4H', 1.79, 1.72), ('m', [], '2H', 1.57, 1.49)] | 12 | 7 | 12 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1SC(Br)=CC=1)=O | 78 | 78 | [0.60423754 0.42265628 0.84725811 0.46796879] | [0.14857395 0.50078128 0.85112439 0.69921882] | 13C NMR | 101 MHz | CDCl3 | 161.2, 135.0, 133.7,131.2 (q, J = 305.8 Hz), 131.0, 120.3, 65.1, 29.8 (q, J = 1.9 Hz), 29.2, 28.2, 25.0 | null | [(161.2, None, None), (135.0, None, None), (133.7, None, None), (131.2, 'q', 305.8), (131.0, None, None), (120.3, None, None), (65.1, None, None), (29.8, 'q', 1.9), (29.2, None, None), (28.2, None, None), (25.0, None, None)] | 11 | 11 | 11 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1SC(Br)=CC=1)=O | 78 | 78 | [0.60423754 0.42265628 0.84725811 0.46796879] | [0.14857395 0.50078128 0.85112439 0.69921882] | 19F NMR | 376 MHz | CDCl3 | -41.11 | null | [(-41.11, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1OC2C(=CC=CC=2)C=1)=O | 79 | 79 | [0.59319115 0.12968751 0.84283955 0.18945314] | [0.1474693 0.22226563 0.84946742 0.42187504] | 1H NMR | 400 MHz | CDCl3 | 7.68 (d, J = 7.8 Hz, 1H), 7.59 (dd, J = 8.4, 0.7 Hz, 1H), 7.52 (d, J = 0.8 Hz, 1H), 7.47-7.42 (m, 1H), 7.33-7.27 (m, 1H), 4.39 (t, J = 6.6 Hz, 2H), 2.91 (t, J = 7.4 Hz, 2H), 1.87-1.74 (m, 4H), 1.61-1.54 (m, 2H) | null | [('d', ['7.8Hz'], '1H', 7.68, 7.68), ('dd', ['8.4Hz', '0.7Hz'], '1H', 7.59, 7.59), ('d', ['0.8Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.47, 7.42), ('m', [], '1H', 7.33, 7.27), ('t', ['6.6Hz'], '2H', 4.39, 4.39), ('t', ['7.4Hz'], '2H', 2.91, 2.91), ('m', [], '4H', 1.87, 1.74), ('m', [], '2H', 1.61, 1.54)] | 15 | 10 | 15 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1OC2C(=CC=CC=2)C=1)=O | 79 | 79 | [0.59319115 0.12968751 0.84283955 0.18945314] | [0.1474693 0.22226563 0.84946742 0.42187504] | 13C NMR | 101 MHz | CDCl3 | 159.7, 155.9, 145.6, 131.3 (q, J = 305.8 Hz), 127.7, 127.1, 123.9, 122.9, 114.0, 112.5, 65.1, 29.8 (q, J = 1.9 Hz), 29.2, 28.2, 25.0 | null | [(159.7, None, None), (155.9, None, None), (145.6, None, None), (131.3, 'q', 305.8), (127.7, None, None), (127.1, None, None), (123.9, None, None), (122.9, None, None), (114.0, None, None), (112.5, None, None), (65.1, None, None), (29.8, 'q', 1.9), (29.2, None, None), (28.2, None, None), (25.0, None, None)] | 15 | 15 | 15 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCOC(C1OC2C(=CC=CC=2)C=1)=O | 79 | 79 | [0.59319115 0.12968751 0.84283955 0.18945314] | [0.1474693 0.22226563 0.84946742 0.42187504] | 19F NMR | 376 MHz | CDCl3 | -41.40 | null | [(-41.4, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOc1cc2c(c(cc(o2)=O)C)cc1 | 79 | 79 | [0.58435402 0.64140628 0.84394423 0.69296881] | [0.14691699 0.70781253 0.85057205 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.45 (d, J = 8.8 Hz, 1H), 6.82 (dd, J = 8.8, 2.5 Hz, 1H), 6.75 (d, J = 2.5 Hz, 1H), 6.08 (d, J = 1.4 Hz, 1H), 3.99 (t, J = 6.4 Hz, 2H), 2.88 (t, J = 7.4 Hz, 2H), 2.36 (s, 3H), 1.84-1.75 (m, 2H), 1.72-1.68 (m, 2H), 1.54-1.45 (m, 4H) | null | [('d', ['8.8Hz'], '1H', 7.45, 7.45), ('dd', ['8.8Hz', '2.5Hz'], '1H', 6.82, 6.82), ('d', ['2.5Hz'], '1H', 6.75, 6.75), ('d', ['1.4Hz'], '1H', 6.08, 6.08), ('t', ['6.4Hz'], '2H', 3.99, 3.99), ('t', ['7.4Hz'], '2H', 2.88, 2.88), ('s', [], '3H', 2.36, 2.36), ('m', [], '2H', 1.84, 1.75), ('m', [], '2H', 1.72, 1.68), ('m', ... | 19 | 11 | 19 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOc1cc2c(c(cc(o2)=O)C)cc1 | 79 | 79 | [0.58435402 0.64140628 0.84394423 0.69296881] | [0.14691699 0.70781253 0.85057205 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 162.2, 161.3, 155.3, 152.7, 131.2 (q, J = 305.9 Hz), 125.6, 113.5, 112.6, 111.9, 101.4, 68.3, 29.8 (q, J = 3.0 Hz), 29.4, 28.9, 28.2, 25.5, 18.7 | null | [(162.2, None, None), (161.3, None, None), (155.3, None, None), (152.7, None, None), (131.2, 'q', 305.9), (125.6, None, None), (113.5, None, None), (112.6, None, None), (111.9, None, None), (101.4, None, None), (68.3, None, None), (29.8, 'q', 3.0), (29.4, None, None), (28.9, None, None), (28.2, None, None), (25.5, None... | 17 | 17 | 17 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOc1cc2c(c(cc(o2)=O)C)cc1 | 79 | 79 | [0.58435402 0.64140628 0.84394423 0.69296881] | [0.14691699 0.70781253 0.85057205 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -41.42 | null | [(-41.42, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(CCCCCCN1C(=O)c2ccccc2C1=O)C(F)(F)F | 80 | 80 | [0.61749319 0.32226562 0.84394423 0.37929689] | [0.1474693 0.40781252 0.84946742 0.60625003] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.79 (m, 2H), 7.70-7.67 (m, 2H), 3.64 (t, J = 7.2 Hz, 2H), 2.82 (t, J = 7.4 Hz, 2H), 1.76-1.54 (m, 4H), 1.49-1.26 (m, 4H) | null | [('m', [], '2H', 7.82, 7.79), ('m', [], '2H', 7.7, 7.67), ('t', ['7.2Hz'], '2H', 3.64, 3.64), ('t', ['7.4Hz'], '2H', 2.82, 2.82), ('m', [], '4H', 1.76, 1.54), ('m', [], '4H', 1.49, 1.26)] | 16 | 8 | 16 |
10.1039_c8sc03730b | S(CCCCCCN1C(=O)c2ccccc2C1=O)C(F)(F)F | 80 | 80 | [0.61749319 0.32226562 0.84394423 0.37929689] | [0.1474693 0.40781252 0.84946742 0.60625003] | 13C NMR | 101 MHz | CDCl3 | 168.4, 133.9, 132.1, 131.2 (q, J = 305.8 Hz), 123.2, 37.8, 29.8 (q, J = 1.8 Hz), 29.3, 28.4, 28.0, 26.2 | null | [(168.4, None, None), (133.9, None, None), (132.1, None, None), (131.2, 'q', 305.8), (123.2, None, None), (37.8, None, None), (29.8, 'q', 1.8), (29.3, None, None), (28.4, None, None), (28.0, None, None), (26.2, None, None)] | 15 | 11 | 11 |
10.1039_c8sc03730b | S(CCCCCCN1C(=O)c2ccccc2C1=O)C(F)(F)F | 80 | 80 | [0.61749319 0.32226562 0.84394423 0.37929689] | [0.1474693 0.40781252 0.84946742 0.60625003] | 19F NMR | 376 MHz | CDCl3 | -41.38 | null | [(-41.38, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(OC)=CC=1 | 80 | 80 | [0.5854587 0.81250007 0.84394423 0.85000001] | [0.14912627 0.87421879 0.84615348 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 6.85-6.80 (m, 4H), 3.91 (t, J = 6.4 Hz, 2H), 3.77 (s, 3H), 2.89 (t, J = 7.4 Hz, 2H), 1.81-1.70 (m, 4H), 1.54-1.45 (m, 4H) | null | [('m', [], '4H', 6.85, 6.8), ('t', ['6.4Hz'], '2H', 3.91, 3.91), ('s', [], '3H', 3.77, 3.77), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('m', [], '4H', 1.81, 1.7), ('m', [], '4H', 1.54, 1.45)] | 19 | 9 | 19 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(OC)=CC=1 | 80 | 80 | [0.5854587 0.81250007 0.84394423 0.85000001] | [0.14912627 0.87421879 0.84615348 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 153.9, 153.3, 131.5 (q, J = 305.6 Hz), 115.6, 114.8, 68.5, 55.9, 29.9 (q, J = 1.9 Hz), 29.5, 29.3, 28.4, 25.7 | null | [(153.9, None, None), (153.3, None, None), (131.5, 'q', 305.6), (115.6, None, None), (114.8, None, None), (68.5, None, None), (55.9, None, None), (29.9, 'q', 1.9), (29.5, None, None), (29.3, None, None), (28.4, None, None), (25.7, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(OC)=CC=1 | 80 | 80 | [0.5854587 0.81250007 0.84394423 0.85000001] | [0.14912627 0.87421879 0.84615348 0.88828131] | 19F NMR | 376 MHz | CDCl3 | -41.59 | null | [(-41.59, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC=CC=1 | 82 | 82 | [0.60313291 0.14814454 0.84394423 0.1864258 ] | [0.14802163 0.22226563 0.85057205 0.49609379] | 1H NMR | 400 MHz | CDCl3 | 7.31 (t, J = 7.3 Hz, 2H), 6.99-6.91 (m, 3H), 3.98 (t, J = 6.2 Hz, 2H), 2.92 (t, J = 7.3 Hz, 2H), 1.86-1.71 (m, 4H), 1.58-1.48 (m, 4H) | null | [('t', ['7.3Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 6.99, 6.91), ('t', ['6.2Hz'], '2H', 3.98, 3.98), ('t', ['7.3Hz'], '2H', 2.92, 2.92), ('m', [], '4H', 1.86, 1.71), ('m', [], '4H', 1.58, 1.48)] | 17 | 9 | 17 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC=CC=1 | 82 | 82 | [0.60313291 0.14814454 0.84394423 0.1864258 ] | [0.14802163 0.22226563 0.85057205 0.49609379] | 13C NMR | 101 MHz | CDCl3 | 159.1, 131.3 (q, J = 305.5 Hz), 129.6, 120.7, 114.6, 67.6, 29.9 (q, J = 1.8 Hz), 29.5, 29.2, 28.4, 25.7 | null | [(159.1, None, None), (131.3, 'q', 305.5), (129.6, None, None), (120.7, None, None), (114.6, None, None), (67.6, None, None), (29.9, 'q', 1.8), (29.5, None, None), (29.2, None, None), (28.4, None, None), (25.7, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC=CC=1 | 82 | 82 | [0.60313291 0.14814454 0.84394423 0.1864258 ] | [0.14802163 0.22226563 0.85057205 0.49609379] | 19F NMR | 376 MHz | CDCl3 | -41.02 | null | [(-41.02, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(F)=CC=1 | 82 | 82 | [0.59098189 0.57890628 0.84283955 0.62031254] | [0.14691699 0.65234375 0.84836274 0.81406256] | 1H NMR | 400 MHz | CDCl3 | 7.00-6.94 (m, 2H), 6.85-6.80 (m, 2H), 3.91 (t, J = 6.4 Hz, 2H), 2.90 (t, J = 7.4 Hz, 2H), 1.82-1.70 (m, 4H), 1.54-1.44 (m, 4H) | null | [('m', [], '2H', 7.0, 6.94), ('m', [], '2H', 6.85, 6.8), ('t', ['6.4Hz'], '2H', 3.91, 3.91), ('t', ['7.4Hz'], '2H', 2.9, 2.9), ('m', [], '4H', 1.82, 1.7), ('m', [], '4H', 1.54, 1.44)] | 16 | 8 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(F)=CC=1 | 82 | 82 | [0.59098189 0.57890628 0.84283955 0.62031254] | [0.14691699 0.65234375 0.84836274 0.81406256] | 13C NMR | 101 MHz | CDCl3 | 157.3 (d, J = 237.8 Hz), 155.3 (d, J = 2.1 Hz), 131.3 (q, J = 305.7 Hz), 115.9 (d, J = 23.0 Hz), 115.5 (d, J = 7.9 Hz), 68.4, 29.9 (q, J = 2.0 Hz), 29.5, 29.2, 28.4, 25.6 | null | [(157.3, 'd', 237.8), (155.3, 'd', 2.1), (131.3, 'q', 305.7), (115.9, 'd', 23.0), (115.5, 'd', 7.9), (68.4, None, None), (29.9, 'q', 2.0), (29.5, None, None), (29.2, None, None), (28.4, None, None), (25.6, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(F)=CC=1 | 82 | 82 | [0.59098189 0.57890628 0.84283955 0.62031254] | [0.14691699 0.65234375 0.84836274 0.81406256] | 19F NMR | 376 MHz | CDCl3 | -41.13,-124.27 | null | [(-41.13, None, None), (-124.27, None, None)] | 4 | 2 | 2 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(Cl)=CC=1 | 83 | 83 | [0.59650509 0.21484377 0.84394423 0.25312501] | [0.14691699 0.27851563 0.84836274 0.43984376] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.21 (m, 2H), 6.84-6.80 (m, 2H), 3.92 (t, J = 6.4 Hz, 2H), 2.90 (t, J = 7.4 Hz, 2H), 1.82-1.70 (m, 4H), 1.54-1.44 (m, 4H) | null | [('m', [], '2H', 7.25, 7.21), ('m', [], '2H', 6.84, 6.8), ('t', ['6.4Hz'], '2H', 3.92, 3.92), ('t', ['7.4Hz'], '2H', 2.9, 2.9), ('m', [], '4H', 1.82, 1.7), ('m', [], '4H', 1.54, 1.44)] | 16 | 8 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(Cl)=CC=1 | 83 | 83 | [0.59650509 0.21484377 0.84394423 0.25312501] | [0.14691699 0.27851563 0.84836274 0.43984376] | 13C NMR | 101 MHz | CDCl3 | 157.8, 131.3 (q, J = 305.5 Hz), 129.4, 125.5, 115.9, 68.1, 29.9 (q, J = 1.3 Hz), 29.5, 29.1, 28.4, 25.6 | null | [(157.8, None, None), (131.3, 'q', 305.5), (129.4, None, None), (125.5, None, None), (115.9, None, None), (68.1, None, None), (29.9, 'q', 1.3), (29.5, None, None), (29.1, None, None), (28.4, None, None), (25.6, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(Cl)=CC=1 | 83 | 83 | [0.59650509 0.21484377 0.84394423 0.25312501] | [0.14691699 0.27851563 0.84836274 0.43984376] | 19F NMR | 376 MHz | CDCl3 | -41.32 | null | [(-41.32, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=C(Br)C=CC=1 | 83 | 83 | [0.59098189 0.64765629 0.84504885 0.68515631] | [0.14691699 0.72656257 0.84836274 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.13 (t, J = 8.0 Hz, 1H), 7.08-7.03 (m, 2H), 6.83-6.80 (m, 1H), 3.93 (t, J = 6.4 Hz, 2H), 2.89 (t, J = 7.4 Hz, 2H), 1.83-1.69 (m, 4H), 1.53-1.45 (m, 4H) | null | [('t', ['8.0Hz'], '1H', 7.13, 7.13), ('m', [], '2H', 7.08, 7.03), ('m', [], '1H', 6.83, 6.8), ('t', ['6.4Hz'], '2H', 3.93, 3.93), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('m', [], '4H', 1.83, 1.69), ('m', [], '4H', 1.53, 1.45)] | 16 | 10 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=C(Br)C=CC=1 | 83 | 83 | [0.59098189 0.64765629 0.84504885 0.68515631] | [0.14691699 0.72656257 0.84836274 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 160.0, 131.3 (q, J = 305.6 Hz), 130.7, 123.8, 122.9, 117.8, 113.7, 68.0, 29.9 (q, J = 1.9 Hz), 29.5, 29.1, 28.3, 25.6 | null | [(160.0, None, None), (131.3, 'q', 305.6), (130.7, None, None), (123.8, None, None), (122.9, None, None), (117.8, None, None), (113.7, None, None), (68.0, None, None), (29.9, 'q', 1.9), (29.5, None, None), (29.1, None, None), (28.3, None, None), (25.6, None, None)] | 13 | 13 | 13 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=C(Br)C=CC=1 | 83 | 83 | [0.59098189 0.64765629 0.84504885 0.68515631] | [0.14691699 0.72656257 0.84836274 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -41.46 | null | [(-41.46, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(CCCOCCc1ccc(I)cc1)C(F)(F)F | 84 | 84 | [0.6064468 0.2966797 0.84504885 0.33808594] | [0.14802163 0.40859376 0.84836274 0.56953129] | 1H NMR | 400 MHz | CDCl3 | 7.61 (d, J = 8.1 Hz, 2H), 6.97 (d, J = 8.0 Hz, 2H), 3.61 (t, J = 6.8 Hz, 2H), 3.51 (t, J = 5.8 Hz, 2H), 2.94 (t, J = 7.1 Hz, 2H), 2.82 (t, J = 6.7 Hz, 2H), 1.96-1.90 (m, 2H) | null | [('d', ['8.1Hz'], '2H', 7.61, 7.61), ('d', ['8.0Hz'], '2H', 6.97, 6.97), ('t', ['6.8Hz'], '2H', 3.61, 3.61), ('t', ['5.8Hz'], '2H', 3.51, 3.51), ('t', ['7.1Hz'], '2H', 2.94, 2.94), ('t', ['6.7Hz'], '2H', 2.82, 2.82), ('m', [], '2H', 1.96, 1.9)] | 14 | 7 | 14 |
10.1039_c8sc03730b | S(CCCOCCc1ccc(I)cc1)C(F)(F)F | 84 | 84 | [0.6064468 0.2966797 0.84504885 0.33808594] | [0.14802163 0.40859376 0.84836274 0.56953129] | 13C NMR | 101 MHz | CDCl3 | 138.8, 137.5, 131.3 (q, J = 305.8 Hz), 131.1, 91.5, 71.5, 68.4, 35.9, 29.7, 26.9 (q, J = 1.4 Hz) | null | [(138.8, None, None), (137.5, None, None), (131.3, 'q', 305.8), (131.1, None, None), (91.5, None, None), (71.5, None, None), (68.4, None, None), (35.9, None, None), (29.7, None, None), (26.9, 'q', 1.4)] | 12 | 10 | 10 |
10.1039_c8sc03730b | S(CCCOCCc1ccc(I)cc1)C(F)(F)F | 84 | 84 | [0.6064468 0.2966797 0.84504885 0.33808594] | [0.14802163 0.40859376 0.84836274 0.56953129] | 19F NMR | 376 MHz | CDCl3 | -41.52 | null | [(-41.52, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C(F)(F)F)=CC=1 | 84 | 84 | [0.58656333 0.77265629 0.84283955 0.81406256] | [0.14857395 0.83750006 0.84891508 0.88750003] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J = 8.6 Hz, 2H), 6.95 (d, J = 8.6 Hz, 2H), 4.00 (t, J = 6.3 Hz, 2H), 2.91 (t, J = 7.4 Hz, 2H), 1.87-1.70 (m, 4H), 1.56-1.44 (m, 4H) | null | [('d', ['8.6Hz'], '2H', 7.54, 7.54), ('d', ['8.6Hz'], '2H', 6.95, 6.95), ('t', ['6.3Hz'], '2H', 4.0, 4.0), ('t', ['7.4Hz'], '2H', 2.91, 2.91), ('m', [], '4H', 1.87, 1.7), ('m', [], '4H', 1.56, 1.44)] | 16 | 8 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C(F)(F)F)=CC=1 | 84 | 84 | [0.58656333 0.77265629 0.84283955 0.81406256] | [0.14857395 0.83750006 0.84891508 0.88750003] | 13C NMR | 101 MHz | CDCl3 | 161.6, 131.3 (q, J = 305.6 Hz), 127.0 (q, J = 3.7 Hz), 124.7 (q, J = 271.0 Hz), 122.8 (q, J = 32.7 Hz), 114.5, 68.0, 29.9 (q, J = 1.9 Hz), 29.5, 29.0, 28.3, 25.6 | null | [(161.6, None, None), (131.3, 'q', 305.6), (127.0, 'q', 3.7), (124.7, 'q', 271.0), (122.8, 'q', 32.7), (114.5, None, None), (68.0, None, None), (29.9, 'q', 1.9), (29.5, None, None), (29.0, None, None), (28.3, None, None), (25.6, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C(F)(F)F)=CC=1 | 84 | 84 | [0.58656333 0.77265629 0.84283955 0.81406256] | [0.14857395 0.83750006 0.84891508 0.88750003] | 19F NMR | 376 MHz | CDCl3 | -41.27,-61.49 | null | [(-41.27, None, None), (-61.49, None, None)] | 6 | 2 | 2 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C(=O)C)=CC=1 | 85 | 85 | [0.59098189 0.43203126 0.84504885 0.48203127] | [0.1474693 0.50078128 0.84946742 0.69921882] | 1H NMR | 400 MHz | CDCl3 | 7.92 (d, J = 8.9 Hz, 2H), 6.91 (d, J = 8.9 Hz, 2H), 4.02 (t, J = 6.4 Hz, 2H), 2.89 (t, J = 7.4 Hz, 2H), 2.55 (s, 3H), 1.86-1.78 (m, 2H), 1.77-1.70 (m, 2H), 1.54-1.46 (m, 4H) | null | [('d', ['8.9Hz'], '2H', 7.92, 7.92), ('d', ['8.9Hz'], '2H', 6.91, 6.91), ('t', ['6.4Hz'], '2H', 4.02, 4.02), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('s', [], '3H', 2.55, 2.55), ('m', [], '2H', 1.86, 1.78), ('m', [], '2H', 1.77, 1.7), ('m', [], '4H', 1.54, 1.46)] | 19 | 9 | 19 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C(=O)C)=CC=1 | 85 | 85 | [0.59098189 0.43203126 0.84504885 0.48203127] | [0.1474693 0.50078128 0.84946742 0.69921882] | 13C NMR | 101 MHz | CDCl3 | 196.9, 163.1, 131.3 (q, J = 305.6 Hz), 130.7, 130.4, 114.2, 68.1, 29.9 (q, J = 1.9 Hz), 29.5, 29.0, 28.3, 26.5, 25.6 | null | [(196.9, None, None), (163.1, None, None), (131.3, 'q', 305.6), (130.7, None, None), (130.4, None, None), (114.2, None, None), (68.1, None, None), (29.9, 'q', 1.9), (29.5, None, None), (29.0, None, None), (28.3, None, None), (26.5, None, None), (25.6, None, None)] | 15 | 13 | 13 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C(=O)C)=CC=1 | 85 | 85 | [0.59098189 0.43203126 0.84504885 0.48203127] | [0.1474693 0.50078128 0.84946742 0.69921882] | 19F NMR | 376 MHz | CDCl3 | -41.42 | null | [(-41.42, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C#N)=CC=1 | 86 | 86 | [0.59208652 0.13496094 0.84394423 0.17519533] | [0.14802163 0.20390626 0.84781045 0.38515626] | 1H NMR | 400 MHz | CDCl3 | 7.57 (d, J = 8.8 Hz, 2H), 6.92 (d, J = 8.9 Hz, 2H), 4.00 (t, J = 6.3 Hz, 2H), 2.89 (t, J = 7.4 Hz, 2H), 1.85-1.78 (m, 2H), 1.77-1.69 (m, 2H), 1.54-1.46 (m, 4H) | null | [('d', ['8.8Hz'], '2H', 7.57, 7.57), ('d', ['8.9Hz'], '2H', 6.92, 6.92), ('t', ['6.3Hz'], '2H', 4.0, 4.0), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('m', [], '2H', 1.85, 1.78), ('m', [], '2H', 1.77, 1.69), ('m', [], '4H', 1.54, 1.46)] | 16 | 8 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C#N)=CC=1 | 86 | 86 | [0.59208652 0.13496094 0.84394423 0.17519533] | [0.14802163 0.20390626 0.84781045 0.38515626] | 13C NMR | 101 MHz | CDCl3 | 162.5, 134.1, 131.3 (q, J = 305.7 Hz), 119.4, 115.3, 103.9, 68.2, 29.9 (q, J = 1.4 Hz), 29.4, 28.9, 28.6, 25.5 | null | [(162.5, None, None), (134.1, None, None), (131.3, 'q', 305.7), (119.4, None, None), (115.3, None, None), (103.9, None, None), (68.2, None, None), (29.9, 'q', 1.4), (29.4, None, None), (28.9, None, None), (28.6, None, None), (25.5, None, None)] | 14 | 12 | 12 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=CC(C#N)=CC=1 | 86 | 86 | [0.59208652 0.13496094 0.84394423 0.17519533] | [0.14802163 0.20390626 0.84781045 0.38515626] | 19F NMR | 376 MHz | CDCl3 | -41.43 | null | [(-41.43, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=C([N+]([O-])=O)C=CC=1 | 86 | 86 | [0.59319115 0.59960941 0.84283955 0.63320314] | [0.1474693 0.67109379 0.85001971 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.79 (dd, J = 8.1, 2.1 Hz, 1H), 7.69 (t, J = 2.3 Hz, 1H), 7.40 (t, J = 8.2 Hz, 1H), 7.20 (dd, J = 8.3, 2.5 Hz, 1H), 4.02 (t, J = 6.3 Hz, 2H), 2.89 (t, J = 7.4 Hz, 2H), 1.86-1.79 (m, 2H), 1.77-1.69 (m, 2H), 1.56-1.46 (m, 4H) | null | [('dd', ['8.1Hz', '2.1Hz'], '1H', 7.79, 7.79), ('t', ['2.3Hz'], '1H', 7.69, 7.69), ('t', ['8.2Hz'], '1H', 7.4, 7.4), ('dd', ['8.3Hz', '2.5Hz'], '1H', 7.2, 7.2), ('t', ['6.3Hz'], '2H', 4.02, 4.02), ('t', ['7.4Hz'], '2H', 2.89, 2.89), ('m', [], '2H', 1.86, 1.79), ('m', [], '2H', 1.77, 1.69), ('m', [], '4H', 1.56, 1.46)] | 16 | 10 | 16 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=C([N+]([O-])=O)C=CC=1 | 86 | 86 | [0.59319115 0.59960941 0.84283955 0.63320314] | [0.1474693 0.67109379 0.85001971 0.88906251] | 13C NMR | 101 MHz | CDCl3 | 159.7, 149.2, 131.3 (q, J = 305.7 Hz), 130.0, 121.7, 115.7, 108.7, 68.5, 29.9 (q, J = 1.9 Hz), 29.4, 28.9, 28.3, 25.5 | null | [(159.7, None, None), (149.2, None, None), (131.3, 'q', 305.7), (130.0, None, None), (121.7, None, None), (115.7, None, None), (108.7, None, None), (68.5, None, None), (29.9, 'q', 1.9), (29.4, None, None), (28.9, None, None), (28.3, None, None), (25.5, None, None)] | 13 | 13 | 13 |
10.1039_c8sc03730b | S(C(F)(F)F)CCCCCCOC1C=C([N+]([O-])=O)C=CC=1 | 86 | 86 | [0.59319115 0.59960941 0.84283955 0.63320314] | [0.1474693 0.67109379 0.85001971 0.88906251] | 19F NMR | 376 MHz | CDCl3 | -41.50 | null | [(-41.5, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(CCCCCCc1ccccc1)C(F)(F)F | 87 | 87 | [0.61638856 0.24023439 0.84173492 0.28007814] | [0.14691699 0.31562501 0.84946742 0.58828126] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.27 (m, 2H), 7.22-7.17 (m, 3H), 2.87 (t, J = 7.4 Hz, 2H), 2.61 (t, J = 7.4 Hz, 2H), 1.73-1.59 (m, 4H), 1.49-1.35 (m, 4H) | null | [('m', [], '2H', 7.31, 7.27), ('m', [], '3H', 7.22, 7.17), ('t', ['7.4Hz'], '2H', 2.87, 2.87), ('t', ['7.4Hz'], '2H', 2.61, 2.61), ('m', [], '4H', 1.73, 1.59), ('m', [], '4H', 1.49, 1.35)] | 17 | 9 | 17 |
10.1039_c8sc03730b | S(CCCCCCc1ccccc1)C(F)(F)F | 87 | 87 | [0.61638856 0.24023439 0.84173492 0.28007814] | [0.14691699 0.31562501 0.84946742 0.58828126] | 13C NMR | 101 MHz | CDCl3 | 142.5, 131.3 (q, J = 305.5 Hz), 128.5, 128.4, 125.7, 35.8, 31.2, 30.0 (q, J = 2.0 Hz), 29.3, 28.6, 28.4 | null | [(142.5, None, None), (131.3, 'q', 305.5), (128.5, None, None), (128.4, None, None), (125.7, None, None), (35.8, None, None), (31.2, None, None), (30.0, 'q', 2.0), (29.3, None, None), (28.6, None, None), (28.4, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | S(CCCCCCc1ccccc1)C(F)(F)F | 87 | 87 | [0.61638856 0.24023439 0.84173492 0.28007814] | [0.14691699 0.31562501 0.84946742 0.58828126] | 19F NMR | 376 MHz | CDCl3 | -41.50 | null | [(-41.5, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | S(CCCCC(C)(O)c1ccccc1)C(F)(F)F | 87 | 87 | [0.63130118 0.65781256 0.83565943 0.71093757] | [0.14691699 0.74570318 0.84891508 0.88906251] | 1H NMR | 400 MHz | CDCl3 | 7.42 (d, J = 7.5 Hz, 2H), 7.34 (t, J = 7.6 Hz, 2H), 7.25 (t, J = 7.2 Hz, 1H), 2.80 (t, J = 7.5 Hz, 2H), 1.85-1.72 (m, 3H), 1.67-1.59 (m, 2H),1.57 (s, 3H), 1.45-1.34 (m, 1H), 1.30-1.20 (m, 1H) | null | [('d', ['7.5Hz'], '2H', 7.42, 7.42), ('t', ['7.6Hz'], '2H', 7.34, 7.34), ('t', ['7.2Hz'], '1H', 7.25, 7.25), ('t', ['7.5Hz'], '2H', 2.8, 2.8), ('m', [], '3H', 1.85, 1.72), ('m', [], '2H', 1.67, 1.59), ('s', [], '3H', 1.57, 1.57), ('m', [], '1H', 1.45, 1.34), ('m', [], '1H', 1.3, 1.2)] | 17 | 9 | 17 |
10.1039_c8sc03730b | S(CCCCC(C)(O)c1ccccc1)C(F)(F)F | 87 | 87 | [0.63130118 0.65781256 0.83565943 0.71093757] | [0.14691699 0.74570318 0.84891508 0.88906251] | 13C NMR | 101 MHz | CDCl3 | 147.7, 131.3 (q, J = 305.6 Hz), 128.4, 126.8, 124.8, 74.6, 43.6, 30.4, 29.9, 29.8 (q, J = 1.8 Hz), 23.2 | null | [(147.7, None, None), (131.3, 'q', 305.6), (128.4, None, None), (126.8, None, None), (124.8, None, None), (74.6, None, None), (43.6, None, None), (30.4, None, None), (29.9, None, None), (29.8, 'q', 1.8), (23.2, None, None)] | 13 | 11 | 11 |
10.1039_c8sc03730b | S(CCCCC(C)(O)c1ccccc1)C(F)(F)F | 87 | 87 | [0.63130118 0.65781256 0.83565943 0.71093757] | [0.14691699 0.74570318 0.84891508 0.88906251] | 19F NMR | 376 MHz | CDCl3 | -41.07 | null | [(-41.07, None, None)] | 3 | 1 | 1 |
10.1039_c8sc03730b | CCCCN(CCCCCCSC(F)(F)F)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 89 | 89 | [0.5799355 0.69921882 0.84283955 0.78515632] | [0.1474693 0.80468757 0.84946742 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.78 (d, J = 8.6 Hz, 2H), 7.45 (d, J = 8.6 Hz, 2H),7.16 (d, J = 8.0 Hz, 2H), 7.09 (d, J = 8.1 Hz, 2H), 6.73 (s, 1H), 3.12-3.06 (m, 4H), 2.85 (t, J = 7.4 Hz, 2H), 2.36 (s, 3H), 1.71-1.63 (m, 2H), 1.58-1.35 (m, 6H), 1.33-1.22 (m, 4H), 0.88 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 7.78, 7.78), ('d', ['8.6Hz'], '2H', 7.45, 7.45), ('d', ['8.0Hz'], '2H', 7.16, 7.16), ('d', ['8.1Hz'], '2H', 7.09, 7.09), ('s', [], '1H', 6.73, 6.73), ('m', [], '4H', 3.12, 3.06), ('t', ['7.4Hz'], '2H', 2.85, 2.85), ('s', [], '3H', 2.36, 2.36), ('m', [], '2H', 1.71, 1.63), ('m', [], '6H', 1.58, 1... | 33 | 16 | 33 |
10.1039_c8sc03730b | CCCCN(CCCCCCSC(F)(F)F)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 89 | 89 | [0.5799355 0.69921882 0.84283955 0.78515632] | [0.1474693 0.80468757 0.84946742 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 145.3, 144.1 (q, J = 38.5 Hz), 142.3, 139.8, 139.6, 131.2 (q, J = 305.8 Hz), 129.8, 128.8, 128.1, 125.7, 125.6, 121.2 (q, J = 269.2 Hz), 106.3 (q, J = 1.8 Hz), 48.1, 48.1, 30.7, 29.8 (q, J = 1.8 Hz), 29.4, 28.5, 28.1, 26.1, 21.4, 20.0, 13.7 | null | [(145.3, None, None), (144.1, 'q', 38.5), (142.3, None, None), (139.8, None, None), (139.6, None, None), (131.2, 'q', 305.8), (129.8, None, None), (128.8, None, None), (128.1, None, None), (125.7, None, None), (125.6, None, None), (121.2, 'q', 269.2), (106.3, 'q', 1.8), (48.1, None, None), (48.1, None, None), (30.7, No... | 28 | 24 | 24 |
10.1039_c8sc03730b | CCCCN(CCCCCCSC(F)(F)F)S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C)cc2)cc1 | 89 | 89 | [0.5799355 0.69921882 0.84283955 0.78515632] | [0.1474693 0.80468757 0.84946742 0.89218756] | 19F NMR | 376 MHz | CDCl3 | -41.76,-63.01 | null | [(-41.76, None, None), (-63.01, None, None)] | 6 | 2 | 2 |
10.1039_c8sc03730b | CC1(C)CCCC(C)(C)N1OCCCCCCOc1ccccc1 | 93 | 93 | [0.61528393 0.61367189 0.84504885 0.66757818] | [0.14802163 0.68984376 0.84946742 0.88828131] | 1H NMR | 400 MHz | CDCl3 | 7.27 (t, J = 7.6 Hz, 2H), 6.94-6.88 (m, 3H), 3.95 (t, J = 6.2 Hz, 2H), 3.74 (t, J = 6.1 Hz, 2H), 1.83-1.76 (m, 2H), 1.57-1.41 (m, 11H), 1.34-1.28 (m, 1H), 1.15 (s, 6H), 1.09 (s, 6H) | null | [('t', ['7.6Hz'], '2H', 7.27, 7.27), ('m', [], '3H', 6.94, 6.88), ('t', ['6.2Hz'], '2H', 3.95, 3.95), ('t', ['6.1Hz'], '2H', 3.74, 3.74), ('m', [], '2H', 1.83, 1.76), ('m', [], '11H', 1.57, 1.41), ('m', [], '1H', 1.34, 1.28), ('s', [], '6H', 1.15, 1.15), ('s', [], '6H', 1.09, 1.09)] | 35 | 12 | 35 |
10.1039_c8sc03730b | CC1(C)CCCC(C)(C)N1OCCCCCCOc1ccccc1 | 93 | 93 | [0.61528393 0.61367189 0.84504885 0.66757818] | [0.14802163 0.68984376 0.84946742 0.88828131] | 13C NMR | 101 MHz | CDCl3 | 159.2, 129.5, 120.6, 114.6, 76.8, 67.9, 59.8, 39.7, 33.2, 29.4, 28.8, 26.4, 26.3, 20.3, 17.3 | null | [(159.2, None, None), (129.5, None, None), (120.6, None, None), (114.6, None, None), (76.8, None, None), (67.9, None, None), (59.8, None, None), (39.7, None, None), (33.2, None, None), (29.4, None, None), (28.8, None, None), (26.4, None, None), (26.3, None, None), (20.3, None, None), (17.3, None, None)] | 21 | 14 | 15 |
10.1002_anie.201710915 | [C-]#[N+]c1n(C(C=CC)=O)ccc1 | 7 | 7 | [0.6379596 0.66953131 0.76939342 0.7335938 ] | [0.14457721 0.77929695 0.85330888 0.89843758] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 3.4 Hz, 1H), 7.44-7.33 (m, 1H), 7.05 (d, J = 3.4 Hz, 1H), 6.68 (d, J = 15.2 Hz, 1H), 6.38 (t, J = 3.4 Hz, 1H), 2.07 (d, J = 6.9 Hz, 3H) | null | [('d', ['3.4Hz'], '1H', 7.47, 7.47), ('m', [], '1H', 7.44, 7.33), ('d', ['3.4Hz'], '1H', 7.05, 7.05), ('d', ['15.2Hz'], '1H', 6.68, 6.68), ('t', ['3.4Hz'], '1H', 6.38, 6.38), ('d', ['6.9Hz'], '3H', 2.07, 2.07)] | 8 | 6 | 8 |
10.1002_anie.201710915 | [C-]#[N+]c1n(C(C=CC)=O)ccc1 | 7 | 7 | [0.6379596 0.66953131 0.76939342 0.7335938 ] | [0.14457721 0.77929695 0.85330888 0.89843758] | 13C NMR | 100 MHz | CDCl3 | 161.8, 151.3, 126.6, 124.6, 120.1, 113.2, 112.8, 103.5, 18.9 | null | [(161.8, None, None), (151.3, None, None), (126.6, None, None), (124.6, None, None), (120.1, None, None), (113.2, None, None), (112.8, None, None), (103.5, None, None), (18.9, None, None)] | 9 | 9 | 9 |
10.1002_anie.201710915 | [C-]#[N+]c1n(C(C=Cc2ccccc2)=O)ccc1 | 8 | 8 | [0.68143388 0.23339846 0.81084562 0.29785158] | [0.1440717 0.34316408 0.85583646 0.58359377] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 15.4 Hz, 1H), 7.69-7.54 (m, 2H), 7.62 (dd, J1 = 3.3 Hz, J2 = 1.5 Hz, 1H), 7.52-7.42 (m, 3H), 7.32 (d, J = 15.4 Hz, 1H), 7.10 (dd, J1 = 3.3 Hz, J2 = 1.5 Hz, 1H), 6.41 (t, J = 3.4 Hz, 1H), 13 | null | [('d', ['15.4Hz'], '1H', 8.07, 8.07), ('m', [], '2H', 7.69, 7.54), ('dd', "['3.3Hz', '1.5Hz']", '1H', 7.62, 7.62), ('m', [], '3H', 7.52, 7.42), ('d', ['15.4Hz'], '1H', 7.32, 7.32), ('dd', "['3.3Hz', '1.5Hz']", '1H', 7.1, 7.1), ('t', ['3.4Hz'], '1H', 6.41, 6.41)] | 10 | 8 | 10 |
10.1002_anie.201710915 | c1ccc([C@@]2(C(F)(F)F)NC(=O)CC2)cc1 | 23 | 23 | [0.6278493 0.62031255 0.73906254 0.66718755] | [0.14457721 0.73203131 0.85431985 0.9054688 ] | 1H NMR | 400 MHz | CDCl3 | 7.81 (brs, 1H), 7.50-7.34 (m, 5H), 3.00-2.85 (m, 1H), 2.75-2.59 (m, 1H), 2.55-2.42 (m, 2H) | null | [('brs', [], '1H', 7.81, 7.81), ('m', [], '5H', 7.5, 7.34), ('m', [], '1H', 3.0, 2.85), ('m', [], '1H', 2.75, 2.59), ('m', [], '2H', 2.55, 2.42)] | 10 | 6 | 10 |
10.1002_anie.201710915 | c1ccc([C@@]2(C(F)(F)F)NC(=O)CC2)cc1 | 23 | 23 | [0.6278493 0.62031255 0.73906254 0.66718755] | [0.14457721 0.73203131 0.85431985 0.9054688 ] | 13C NMR | 100 MHz | CDCl3 | 178.1, 136.8, 129.0, 128.8 (2C), 126.2, 126.2, 125.9 (q, JC-F = 283 Hz), 66.5 (q, JC-F = 22 Hz), 30.0, 29.6 | null | [(178.1, None, None), (136.8, None, None), (129.0, None, None), (128.8, None, None), (126.2, None, None), (126.2, None, None), (125.9, 'q', 283.0), (66.5, 'q', 22.0), (30.0, None, None), (29.6, None, None)] | 11 | 9 | 10 |
10.1002_anie.201710915 | c1ccc([C@@]2(C(F)(F)F)NC(=O)CC2)cc1 | 23 | 23 | [0.6278493 0.62031255 0.73906254 0.66718755] | [0.14457721 0.73203131 0.85431985 0.9054688 ] | 19F NMR | 376 MHz | CDCl3 | -78.7 | null | [(-78.7, None, None)] | 3 | 1 | 1 |
10.1021_jacs.8b10564 | C[C@@H](N=Cc1ccccc1O)c1ccccc1 | 7 | 7 | [0.11652115 0.23984377 0.21560203 0.34765629] | [0.11475184 0.17207032 0.85280335 0.21308595] | 1H NMR | 400 MHz | CDCl3 | 13.45 (s, 1H), 8.30 (s, 1H), 7.27-7.10 (m, 7H), 6.86 (d, J = 8.2 Hz, 1 H), 6.76 (td, J = 7.5, 1.1 Hz, 1H), 4.44 (q, J = 6.7 Hz, 1H), 1.53 (d, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 13.45, 13.45), ('s', [], '1H', 8.3, 8.3), ('m', [], '7H', 7.27, 7.1), ('d', ['8.2Hz'], '1H', 6.86, 6.86), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.76, 6.76), ('q', ['6.7Hz'], '1H', 4.44, 4.44), ('d', ['6.7Hz'], '3H', 1.53, 1.53)] | 15 | 11 | 15 |
10.1021_jacs.8b10564 | C[C@@H](N=Cc1ccccc1O)c1ccccc1 | 7 | 7 | [0.11652115 0.23984377 0.21560203 0.34765629] | [0.11475184 0.17207032 0.85280335 0.21308595] | 13C NMR | 101 MHz | CDCl3 | 163.6, 161.2, 144.0, 132.4, 131.5, 128.8, 127.4, 126.5, 119.0, 118.8, 117.1, 68.7, 25.1 | null | [(163.6, None, None), (161.2, None, None), (144.0, None, None), (132.4, None, None), (131.5, None, None), (128.8, None, None), (127.4, None, None), (126.5, None, None), (119.0, None, None), (118.8, None, None), (117.1, None, None), (68.7, None, None), (25.1, None, None)] | 15 | 13 | 13 |
10.1021_jacs.8b10564 | [C@H](C)(N=Cc1ccccc1O)c1ccccc1F | 8 | 8 | [0.12056526 0.30390628 0.21964615 0.43046878] | [0.11475184 0.86718758 0.88060666 0.90937505] | 1H NMR | 400 MHz | CDCl3 | 13.29 (s, 1H), 8.42 (s, 1H), 7.34 (s, 1H), 7.34-7.22 (m, 5H), 6.98 (dd, J = 8.3, 1.1 Hz, 1H), 6.89 (td, J = 7.5, 1.1 Hz, 1H), 4.52 (q, J = 6.7 Hz, 1H), 1.62 (d, J = 6.6 Hz, 3H) | null | [('s', [], '1H', 13.29, 13.29), ('s', [], '1H', 8.42, 8.42), ('s', [], '1H', 7.34, 7.34), ('m', [], '5H', 7.34, 7.22), ('dd', ['8.3Hz', '1.1Hz'], '1H', 6.98, 6.98), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.89, 6.89), ('q', ['6.7Hz'], '1H', 4.52, 4.52), ('d', ['6.6Hz'], '3H', 1.62, 1.62)] | 14 | 12 | 14 |
10.1021_jacs.8b10564 | [C@H](C)(N=Cc1ccccc1O)c1ccccc1F | 8 | 8 | [0.12056526 0.30390628 0.21964615 0.43046878] | [0.11475184 0.86718758 0.88060666 0.90937505] | 13C NMR | 101 MHz | CDCl3 | 164.1, 161.1, 146.0, 134.6, 132.7, 131.7, 130.1, 127.6, 126.8, 124.7, 118.9, 118.9, 117.2, 68.3, 25.0 | null | [(164.1, None, None), (161.1, None, None), (146.0, None, None), (134.6, None, None), (132.7, None, None), (131.7, None, None), (130.1, None, None), (127.6, None, None), (126.8, None, None), (124.7, None, None), (118.9, None, None), (118.9, None, None), (117.2, None, None), (68.3, None, None), (25.0, None, None)] | 15 | 15 | 15 |
10.1021_jacs.8b10564 | [C@H](C)(N=Cc1ccccc1O)c1cccc(Br)c1 | 9 | 9 | [0.12258733 0.49101566 0.21964615 0.61992191] | [0.11424633 0.51171879 0.88363977 0.84375008] | 1H NMR | 400 MHz | CDCl3 | 13.19 (s, 1H), 8.33 (s, 1H), 7.42 (s, 1H), 7.31 (d, J = 8.2 Hz, 1H), 7.25-7.10 (m, 4H), 6.90 (d, J = 8.3 Hz, 1H), 6.81 (t, J = 7.4 Hz, 1H), 4.42 (q, J = 6.7 Hz, 1H), 1.53 (d, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 13.19, 13.19), ('s', [], '1H', 8.33, 8.33), ('s', [], '1H', 7.42, 7.42), ('d', ['8.2Hz'], '1H', 7.31, 7.31), ('m', [], '4H', 7.25, 7.1), ('d', ['8.3Hz'], '1H', 6.9, 6.9), ('t', ['7.4Hz'], '1H', 6.81, 6.81), ('q', ['6.7Hz'], '1H', 4.42, 4.42), ('d', ['6.7Hz'], '3H', 1.53, 1.53)] | 14 | 12 | 14 |
10.1021_jacs.8b10564 | [C@H](C)(N=Cc1ccccc1O)c1cccc(Br)c1 | 9 | 9 | [0.12258733 0.49101566 0.21964615 0.61992191] | [0.11424633 0.51171879 0.88363977 0.84375008] | 13C NMR | 101 MHz | CDCl3 | 164.1, 161.1, 146.3, 132.7, 131.7, 130.5, 130.4, 129.7, 125.2, 122.8, 118.9, 118.8, 117.2, 68.3, 25.0 | null | [(164.1, None, None), (161.1, None, None), (146.3, None, None), (132.7, None, None), (131.7, None, None), (130.5, None, None), (130.4, None, None), (129.7, None, None), (125.2, None, None), (122.8, None, None), (118.9, None, None), (118.8, None, None), (117.2, None, None), (68.3, None, None), (25.0, None, None)] | 15 | 15 | 15 |
10.1021_jacs.8b10564 | C[C@@H](N=Cc1ccccc1O)c1ccc(F)cc1 | 10 | 9 | [0.1185432 0.24804689 0.23733917 0.35976564] | [0.11475184 0.85390627 0.88161773 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 13.42 (s, 1H), 8.43 (s, 1H), 7.39-7.29 (m, 3H), 7.28 (s, 1H), 7.06 (t, J = 8.7 Hz, 2H), 6.99 (d, J = 8.3 Hz, 1H), 6.90 (t, J = 7.5 Hz, 1H), 4.56 (q, J = 6.7 Hz, 1H), 1.63 (d, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 13.42, 13.42), ('s', [], '1H', 8.43, 8.43), ('m', [], '3H', 7.39, 7.29), ('s', [], '1H', 7.28, 7.28), ('t', ['8.7Hz'], '2H', 7.06, 7.06), ('d', ['8.3Hz'], '1H', 6.99, 6.99), ('t', ['7.5Hz'], '1H', 6.9, 6.9), ('q', ['6.7Hz'], '1H', 4.56, 4.56), ('d', ['6.7Hz'], '3H', 1.63, 1.63)] | 14 | 10 | 14 |
10.1021_jacs.8b10564 | C[C@@H](N=Cc1ccccc1O)c1ccc(F)cc1 | 10 | 9 | [0.1185432 0.24804689 0.23733917 0.35976564] | [0.11475184 0.85390627 0.88161773 0.89609381] | 19F NMR | 376 MHz | CDCl3 | -115.5 | null | [(-115.5, None, None)] | 1 | 1 | 1 |
10.1021_jacs.8b10564 | O(C)c1ccc([C@@H](C)N=Cc2ccccc2O)cc1 | 11 | 11 | [0.11829045 0.32890628 0.25781252 0.43906252] | [0.11424633 0.69765627 0.8826287 0.87031255] | 13C NMR | 101 MHz | CDCl3 | 164.0, 161.3, 143.1, 132.4, 131.5, 128.8, 127.4, 127.0, 118.9, 118.7, 117.1, 75.9, 31.9, 11.1 | null | [(164.0, None, None), (161.3, None, None), (143.1, None, None), (132.4, None, None), (131.5, None, None), (128.8, None, None), (127.4, None, None), (127.0, None, None), (118.9, None, None), (118.7, None, None), (117.1, None, None), (75.9, None, None), (31.9, None, None), (11.1, None, None)] | 16 | 14 | 14 |
10.1021_jacs.8b10564 | C[C@@H](N=Cc1ccccc1O)c1ccsc1 | 16 | 16 | [0.1185432 0.43359379 0.21560203 0.53750002] | [0.11424633 0.56718753 0.88161773 0.89531253] | 1H NMR | 400 MHz | CDCl3 | 13.50 (s, 1H), 8.39 (s, 1H), 7.34-7.29 (m, 1H), 7.27-7.21 (m, 1H), 7.15 (q, J = 1.4 Hz, 1H), 7.07 (dd, J = 5.0, 1.3 Hz, 1H), 7.02-6.94 (m, 1H), 6.88 (td, J = 7.5, 1.1 Hz, 1H), 4.67 (q, J = 6.6 Hz, 1H), 1.64 (d, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 13.5, 13.5), ('s', [], '1H', 8.39, 8.39), ('m', [], '1H', 7.34, 7.29), ('m', [], '1H', 7.27, 7.21), ('q', ['1.4Hz'], '1H', 7.15, 7.15), ('dd', ['5.0Hz', '1.3Hz'], '1H', 7.07, 7.07), ('m', [], '1H', 7.02, 6.94), ('td', ['7.5Hz', '1.1Hz'], '1H', 6.88, 6.88), ('q', ['6.6Hz'], '1H', 4.67, 4.67), ('d', ['6.... | 13 | 11 | 12 |
10.1021_jacs.8b10564 | C[C@@H](N=Cc1ccccc1O)c1ccsc1 | 16 | 16 | [0.1185432 0.43359379 0.21560203 0.53750002] | [0.11424633 0.56718753 0.88161773 0.89531253] | 13C NMR | 101 MHz | CDCl3 | 163.7, 161.2, 144.7, 132.5, 131.5, 126.3, 126.3, 120.6, 118.9, 118.8, 117.1, 64.2, 24.2 | null | [(163.7, None, None), (161.2, None, None), (144.7, None, None), (132.5, None, None), (131.5, None, None), (126.3, None, None), (126.3, None, None), (120.6, None, None), (118.9, None, None), (118.8, None, None), (117.1, None, None), (64.2, None, None), (24.2, None, None)] | 13 | 13 | 13 |
10.1021_jacs.8b10564 | C[C@@H](N)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1 | 19 | 19 | [0.11803769 0.09399415 0.25301012 0.16464844] | [0.11424633 0.09375001 0.8826287 0.45039063] | 1H NMR | 400 MHz | CDCl3 | 8.21-8.08 (m, 2H), 7.71 (d, J = 1.8 Hz, 1H), 7.54 (dd, J = 8.8, 1.7 Hz, 1H), 4.28 (q, J = 6.5 Hz, 1H), 1.72 (s, 9H), 1.57 (s, 2H), 1.43 (d, J = 6.6 Hz, 3H) | null | [('m', [], '2H', 8.21, 8.08), ('d', ['1.8Hz'], '1H', 7.71, 7.71), ('dd', ['8.8Hz', '1.7Hz'], '1H', 7.54, 7.54), ('q', ['6.5Hz'], '1H', 4.28, 4.28), ('s', [], '9H', 1.72, 1.72), ('s', [], '2H', 1.57, 1.57), ('d', ['6.6Hz'], '3H', 1.43, 1.43)] | 19 | 8 | 19 |
10.1021_jacs.8b10564 | C[C@@H](N)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1 | 19 | 19 | [0.11803769 0.09399415 0.25301012 0.16464844] | [0.11424633 0.09375001 0.8826287 0.45039063] | 13C NMR | 101 MHz | CDCl3 | 149.4, 143.7, 139.7, 139.1, 127.7, 126.2, 117.6, 114.7, 84.9, 51.2, 28.3, 26.2 | null | [(149.4, None, None), (143.7, None, None), (139.7, None, None), (139.1, None, None), (127.7, None, None), (126.2, None, None), (117.6, None, None), (114.7, None, None), (84.9, None, None), (51.2, None, None), (28.3, None, None), (26.2, None, None)] | 14 | 12 | 12 |
10.1021_jacs.8b10564 | C[C@@H](/N=C/c1ccccc1O)c1ccc2c(cnn2C(=O)OC(C)(C)C)c1 | 19 | 19 | [0.11753218 0.48593752 0.26210939 0.60937504] | [0.11272979 0.48750005 0.88313423 0.81718753] | 1H NMR | 400 MHz | C6D6 | 13.66 (s, 1H), 8.40 (d, J = 8.7 Hz, 1H), 7.83 (s, 1H), 7.67 (s, 1H), 7.32 (d, J = 1.5 Hz, 1H), 7.18 (d, J = 1.7 Hz, 1H), 7.13 (d, J = 1.1 Hz, 1H), 7.07 (ddd, J = 8.6, 7.2, 1.7 Hz, 1H), 6.91 (dd, J = 7.7, 1.7 Hz, 1H), 6.69 (td, J = 7.5, 1.3 Hz, 1H), 4.08 (q, J = 6.7 Hz, 1H), 1.46 (s, 9H), 1.32 (d, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 13.66, 13.66), ('d', ['8.7Hz'], '1H', 8.4, 8.4), ('s', [], '1H', 7.83, 7.83), ('s', [], '1H', 7.67, 7.67), ('d', ['1.5Hz'], '1H', 7.32, 7.32), ('d', ['1.7Hz'], '1H', 7.18, 7.18), ('d', ['1.1Hz'], '1H', 7.13, 7.13), ('ddd', ['8.6Hz', '7.2Hz', '1.7Hz'], '1H', 7.07, 7.07), ('dd', ['7.7Hz', '1.7Hz'], '1H',... | 23 | 13 | 23 |
10.1021_jacs.8b10564 | S(C)c1ncc([C@H](C)N)cn1 | 20 | 20 | [0.12233456 0.09951172 0.25225184 0.1708008 ] | [0.10969669 0.09355469 0.8826287 0.42500001] | 1H NMR | 400 MHz | CDCl3 | 8.53 (s, 2H), 4.13 (q, J = 6.7 Hz, 1H), 2.55 (d, J = 1.7 Hz, 3H), 1.51 (s, 2H), 1.40 (d, J = 6.6 Hz, 3H) | null | [('s', [], '2H', 8.53, 8.53), ('q', ['6.7Hz'], '1H', 4.13, 4.13), ('d', ['1.7Hz'], '3H', 2.55, 2.55), ('s', [], '2H', 1.51, 1.51), ('d', ['6.6Hz'], '3H', 1.4, 1.4)] | 11 | 5 | 11 |
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