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_jacs.9b04142 | Cn1cc(C(C)(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 30 | 30 | [0.37502496 0.32187502 0.62191175 0.42109376] | [0.11819637 0.48750004 0.87818797 0.54687504] | 13C NMR | 100 MHz | CD2Cl2 | 172.6, 148.7, 138.7, 138.3, 136.8, 135.3, 128.5, 127.8, 127.2, 126.7, 122.4, 122.2, 121.6, 121.5, 121.3, 118.6, 116.4, 109.7, 38.3, 36.4, 34.3, 33.2, 27.6 | null | [(172.6, None, None), (148.7, None, None), (138.7, None, None), (138.3, None, None), (136.8, None, None), (135.3, None, None), (128.5, None, None), (127.8, None, None), (127.2, None, None), (126.7, None, None), (122.4, None, None), (122.2, None, None), (121.6, None, None), (121.5, None, None), (121.3, None, None), (118... | 32 | 23 | 23 |
10.1021_jacs.9b04142 | C(CCC(=O)Nc1cccc2cccnc12)(Cc1ccccc1)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 31 | 31 | [0.37502496 0.11953126 0.62191175 0.2185547 ] | [0.11709173 0.26308595 0.72574783 0.27734377] | 1H NMR | 400 MHz | CD2Cl2 | 9.58 (s, 1H), 8.78 (dd, J = 4.3, 1.7 Hz, 1H), 8.63 (dd, J = 5.4, 3.6 Hz, 1H), 8.17 (dd, J = 8.3, 1.7 Hz, 1H), 7.55-7.47 (m, 2H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.29 (t, J = 7.5 Hz, 4H), 7.18-6.96 (m, 7H), 6.81 (ddd, J = 8.0, 7.0, 1.0 Hz, 2H), 6.61 (dt, J = 6.8, 1.5 Hz, 2H), 3.78 (s, 6H), 3.70 (s, 2H), 2.63-2.44 (m, 4H... | null | [('s', [], '1H', 9.58, 9.58), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.78, 8.78), ('dd', ['5.4Hz', '3.6Hz'], '1H', 8.63, 8.63), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.55, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('t', ['7.5Hz'], '4H', 7.29, 7.29), ('m', [], '7H', 7.18, 6.96), ('ddd', ['8.... | 34 | 19 | 34 |
10.1021_jacs.9b04142 | C(CCC(=O)Nc1cccc2cccnc12)(Cc1ccccc1)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 31 | 31 | [0.37502496 0.11953126 0.62191175 0.2185547 ] | [0.11709173 0.26308595 0.72574783 0.27734377] | 13C NMR | 100 MHz | CD2Cl2 | 172.3, 148.7, 138.7, 138.7, 138.3, 136.8, 135.3, 131.0, 128.5, 127.8, 127.7, 127.5, 126.5, 122.2, 121.6, 121.4, 120.3, 118.7, 116.4, 109.7, 42.9, 42.8, 34.2, 33.2, 32.2 | null | [(172.3, None, None), (148.7, None, None), (138.7, None, None), (138.7, None, None), (138.3, None, None), (136.8, None, None), (135.3, None, None), (131.0, None, None), (128.5, None, None), (127.8, None, None), (127.7, None, None), (127.5, None, None), (126.5, None, None), (122.2, None, None), (121.6, None, None), (121... | 38 | 27 | 25 |
10.1021_jacs.9b04142 | Cn1cc(C(CCCN2C(=O)c3ccccc3C2=O)(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 31 | 31 | [0.37502496 0.56640629 0.62135947 0.70859381] | [0.11819637 0.73125003 0.87818797 0.81250007] | 1H NMR | 400 MHz | CD2Cl2 | 9.53 (s, 1H), 8.74 (dd, J = 4.1, 1.8 Hz, 1H), 8.65 (dd, J = 6.2, 2.7 Hz, 1H), 8.16 (dd, J = 8.2, 1.8 Hz, 1H), 7.74-7.59 (m, 4H), 7.54-7.40 (m, 3H), 7.24-7.16 (m, 4H), 7.13 (d, J = 8.0 Hz, 2H), 6.96 (t, J = 7.6 Hz, 2H), 6.62 (t, J = 7.5 Hz, 2H), 3.80 (s, 6H), 3.59 (t, J = 6.7 Hz, 2H), 2.82-2.72 (m, 2H), 2.44-2.28 (m, 4H... | null | [('s', [], '1H', 9.53, 9.53), ('dd', ['4.1Hz', '1.8Hz'], '1H', 8.74, 8.74), ('dd', ['6.2Hz', '2.7Hz'], '1H', 8.65, 8.65), ('dd', ['8.2Hz', '1.8Hz'], '1H', 8.16, 8.16), ('m', [], '4H', 7.74, 7.59), ('m', [], '3H', 7.54, 7.4), ('m', [], '4H', 7.24, 7.16), ('d', ['8.0Hz'], '2H', 7.13, 7.13), ('t', ['7.6Hz'], '2H', 6.96, 6... | 37 | 20 | 37 |
10.1021_jacs.9b04142 | Cn1cc(C(CCCN2C(=O)c3ccccc3C2=O)(CCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 31 | 31 | [0.37502496 0.56640629 0.62135947 0.70859381] | [0.11819637 0.73125003 0.87818797 0.81250007] | 13C NMR | 100 MHz | CD2Cl2 | 172.2, 168.8, 148.6, 138.7, 138.2, 136.8, 135.2, 134.1, 132.5, 128.5, 127.8, 127.4, 127.0, 123.3, 122.1, 121.6, 121.5, 121.1, 120.6, 118.4, 116.4, 109.5, 41.5, 38.7, 34.0, 33.7, 33.2, 32.2, 23.7 | null | [(172.2, None, None), (168.8, None, None), (148.6, None, None), (138.7, None, None), (138.2, None, None), (136.8, None, None), (135.2, None, None), (134.1, None, None), (132.5, None, None), (128.5, None, None), (127.8, None, None), (127.4, None, None), (127.0, None, None), (123.3, None, None), (122.1, None, None), (121... | 42 | 29 | 29 |
10.1021_jacs.9b04142 | COC(=O)CCCC(CCC(=O)Nc1cccc2cccnc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 32 | 32 | [0.37447262 0.2203125 0.62191175 0.34570316] | [0.11764406 0.39687501 0.87818797 0.47812502] | 1H NMR | 400 MHz | CD2Cl2 | 9.59 (s, 1H), 8.75 (dd, J = 4.2, 1.7 Hz, 1H), 8.68 (dd, J = 6.6, 2.4 Hz, 1H), 8.17 (dd, J = 8.3, 1.7 Hz, 1H), 7.56-7.45 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.30-7.15 (m, 6H), 7.06 (ddd, J = 8.2, 7.0, 1.1 Hz, 2H), 6.76 (ddd, J = 8.1, 7.0, 1.0 Hz, 2H), 3.82 (s, 6H), 3.57 (s, 3H), 2.89-2.78 (m, 2H), 2.44-2.31 (m, 4H)... | null | [('s', [], '1H', 9.59, 9.59), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.75, 8.75), ('dd', ['6.6Hz', '2.4Hz'], '1H', 8.68, 8.68), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.56, 7.45), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('m', [], '6H', 7.3, 7.15), ('ddd', ['8.2Hz', '7.0Hz', '1.1Hz'], '2H', 7.06, ... | 36 | 19 | 36 |
10.1021_jacs.9b04142 | COC(=O)CCCC(CCC(=O)Nc1cccc2cccnc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 32 | 32 | [0.37447262 0.2203125 0.62191175 0.34570316] | [0.11764406 0.39687501 0.87818797 0.47812502] | 13C NMR | 100 MHz | CD2Cl2 | 174.4, 172.4, 148.7, 138.7, 138.3, 136.8, 135.3, 128.5, 127.8, 127.4, 127.2, 122.1, 121.6, 121.5, 121.3, 120.8, 118.5, 116.4, 109.6, 51.7, 41.5, 36.5, 34.8, 33.7, 33.2, 32.5, 20.1 | null | [(174.4, None, None), (172.4, None, None), (148.7, None, None), (138.7, None, None), (138.3, None, None), (136.8, None, None), (135.3, None, None), (128.5, None, None), (127.8, None, None), (127.4, None, None), (127.2, None, None), (122.1, None, None), (121.6, None, None), (121.5, None, None), (121.3, None, None), (120... | 36 | 27 | 27 |
10.1021_jacs.9b04142 | Cn1cc(C2(c3cn(C)c4ccccc34)CCC(C(=O)Nc3cccc4cccnc34)C2)c2ccccc21 | 32 | 32 | [0.38110047 0.69453129 0.6141793 0.80546878] | [0.1187487 0.84375007 0.87818797 0.88125001] | 1H NMR | 600 MHz | CD2Cl2 | 9.84 (s, 1H), 8.83 (dd, J = 7.4, 1.6 Hz, 1H), 8.78 (dd, J = 4.2, 1.8 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.60-7.48 (m, 3H), 7.48-7.43 (m, 2H), 7.31 (d, J = 8.3 Hz, 1H), 7.25 (d, J = 8.3 Hz, 1H), 7.21 (s, 1H), 7.15 (s, 1H), 7.15-7.07 (m, 2H), 6.89 (t, J = 7.5 Hz, 2H), 3.84 (s, 3H), 3.74 (s, 3H), 3.32-3.21 (m, 1H), ... | null | [('s', [], '1H', 9.84, 9.84), ('dd', ['7.4Hz', '1.6Hz'], '1H', 8.83, 8.83), ('dd', ['4.2Hz', '1.8Hz'], '1H', 8.78, 8.78), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '3H', 7.6, 7.48), ('m', [], '2H', 7.48, 7.43), ('d', ['8.3Hz'], '1H', 7.31, 7.31), ('d', ['8.3Hz'], '1H', 7.25, 7.25), ('s', [], '1H', 7.21, 7... | 30 | 17 | 30 |
10.1021_jacs.9b04142 | Cn1cc(C2(c3cn(C)c4ccccc34)CCC(C(=O)Nc3cccc4cccnc34)C2)c2ccccc21 | 32 | 32 | [0.38110047 0.69453129 0.6141793 0.80546878] | [0.1187487 0.84375007 0.87818797 0.88125001] | 13C NMR | 150 MHz | CD2Cl2 | 175.3, 148.8, 138.9, 138.6, 138.4, 136.9, 135.5, 128.6, 127.8, 127.5, 127.2, 126.7, 126.3, 122.3, 122.2, 121.7, 121.7, 121.5, 121.5, 121.2, 121.0, 118.7, 118.6, 116.6, 109.8, 109.7, 47.3, 46.5, 43.4, 39.3, 33.3, 33.1, 29.3 | null | [(175.3, None, None), (148.8, None, None), (138.9, None, None), (138.6, None, None), (138.4, None, None), (136.9, None, None), (135.5, None, None), (128.6, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (126.7, None, None), (126.3, None, None), (122.3, None, None), (122.2, None, None), (121... | 33 | 24 | 33 |
10.1021_jacs.9b04142 | Cn1cc(C2(c3cn(C)c4ccccc34)CCCC(C(=O)Nc3cccc4cccnc34)C2)c2ccccc21 | 33 | 33 | [0.3882806 0.3824219 0.60810377 0.49726567] | [0.11764406 0.55625002 0.87818797 0.63593754] | 1H NMR | 400 MHz | CD2Cl2 | 9.78 (s, 1H), 8.81-8.69 (m, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.56-7.48 (m, 4H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.34-7.30 (m, 2H), 7.21 (dt, J = 8.3, 0.9 Hz, 1H), 7.12 (ddd, J = 8.1, 6.9, 1.1 Hz, 1H), 7.05 (ddd, J = 8.1, 6.9, 1.1 Hz, 1H), 6.95 (s, 1H), 6.91-6.80 (m, 2H), 3.89 (s, 3H), 3.70 (s, 3H), 3.27 (dq, J = 13... | null | [('s', [], '1H', 9.78, 9.78), ('m', [], '2H', 8.81, 8.69), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '4H', 7.56, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('m', [], '2H', 7.34, 7.3), ('dt', ['8.3Hz', '0.9Hz'], '1H', 7.21, 7.21), ('ddd', ['8.1Hz', '6.9Hz', '1.1Hz'], '1H', 7.12, 7.12), ('ddd', ['... | 32 | 18 | 32 |
10.1021_jacs.9b04142 | Cn1cc(C2(c3cn(C)c4ccccc34)CCCC(C(=O)Nc3cccc4cccnc34)C2)c2ccccc21 | 33 | 33 | [0.3882806 0.3824219 0.60810377 0.49726567] | [0.11764406 0.55625002 0.87818797 0.63593754] | 13C NMR | 100 MHz | CD2Cl2 | 175.2, 148.7, 139.0, 138.3, 138.3, 136.9, 135.4, 128.7, 128.5, 127.8, 127.3, 126.7, 125.8, 125.2, 122.2, 121.8, 121.6, 121.5, 121.4, 121.3, 118.8, 118.5, 118.5, 116.5, 109.8, 109.7, 43.4, 40.2, 40.0, 37.5, 33.4, 33.1, 30.6, 23.1 | null | [(175.2, None, None), (148.7, None, None), (139.0, None, None), (138.3, None, None), (138.3, None, None), (136.9, None, None), (135.4, None, None), (128.7, None, None), (128.5, None, None), (127.8, None, None), (127.3, None, None), (126.7, None, None), (125.8, None, None), (125.2, None, None), (122.2, None, None), (121... | 34 | 25 | 34 |
10.1021_jacs.9b04142 | Cn1cc(C(CCCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 34 | 34 | [0.36729248 0.11269532 0.62853958 0.22382813] | [0.11764406 0.28476565 0.87874031 0.34414064] | 1H NMR | 600 MHz | CD2Cl2 | 9.83 (s, 1H), 8.89-8.78 (m, 2H), 8.18 (d, J = 8.3 Hz, 1H), 7.65 (d, J = 8.0 Hz, 2H), 7.60-7.51 (m, 2H), 7.47 (dd, J = 8.3, 4.2 Hz, 1H), 7.31 (d, J = 8.2 Hz, 2H), 7.21 (t, J = 7.6 Hz, 2H), 7.04 (t, J = 7.5 Hz, 2H), 7.02 (s, 2H), 4.60 (t, J = 7.5 Hz, 1H), 3.72 (s, 6H), 2.64 (t, J = 7.5 Hz, 2H), 2.40 (q, J = 7.7 Hz, 2H), ... | null | [('s', [], '1H', 9.83, 9.83), ('m', [], '2H', 8.89, 8.78), ('d', ['8.3Hz'], '1H', 8.18, 8.18), ('d', ['8.0Hz'], '2H', 7.65, 7.65), ('m', [], '2H', 7.6, 7.51), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.47, 7.47), ('d', ['8.2Hz'], '2H', 7.31, 7.31), ('t', ['7.6Hz'], '2H', 7.21, 7.21), ('t', ['7.5Hz'], '2H', 7.04, 7.04), ('s', [... | 30 | 17 | 30 |
10.1021_jacs.9b04142 | Cn1cc(C(CCCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 34 | 34 | [0.36729248 0.11269532 0.62853958 0.22382813] | [0.11764406 0.28476565 0.87874031 0.34414064] | 13C NMR | 150 MHz | CD2Cl2 | 172.1, 148.8, 138.9, 137.9, 136.9, 135.4, 128.6, 128.0, 127.8, 126.8, 122.2, 121.8, 121.8, 120.0, 119.2, 118.9, 116.6, 109.7, 38.6, 36.1, 34.3, 33.0, 25.0 | null | [(172.1, None, None), (148.8, None, None), (138.9, None, None), (137.9, None, None), (136.9, None, None), (135.4, None, None), (128.6, None, None), (128.0, None, None), (127.8, None, None), (126.8, None, None), (122.2, None, None), (121.8, None, None), (121.8, None, None), (120.0, None, None), (119.2, None, None), (118... | 32 | 23 | 23 |
10.1021_jacs.9b04142 | O=C(CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)Nc1cccc2cccnc12 | 34 | 34 | [0.37005408 0.55820315 0.62577798 0.66914067] | [0.11709173 0.73007818 0.87818797 0.78945314] | 1H NMR | 600 MHz | CD2Cl2 | 9.82 (s, 1H), 8.85-8.70 (m, 2H), 8.22 (s, 2H), 8.17 (dd, J = 8.2, 1.7 Hz, 1H), 7.57 (d, J = 8.0 Hz, 2H), 7.56-7.49 (m, 2H), 7.45 (dd, J = 8.2, 4.2 Hz, 1H), 7.32 (d, J = 8.2 Hz, 2H), 7.12 (ddd, J = 8.2, 7.0, 1.2 Hz, 2H), 7.05-6.96 (m, 4H), 4.54 (t, J = 7.4 Hz, 1H), 2.58 (t, J = 7.5 Hz, 2H), 2.33 (q, J = 7.6 Hz, 2H), 1.9... | null | [('s', [], '1H', 9.82, 9.82), ('m', [], '2H', 8.85, 8.7), ('s', [], '2H', 8.22, 8.22), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.17, 8.17), ('d', ['8.0Hz'], '2H', 7.57, 7.57), ('m', [], '2H', 7.56, 7.49), ('dd', ['8.2Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.2Hz'], '2H', 7.32, 7.32), ('ddd', ['8.2Hz', '7.0Hz', '1.2Hz'], '2H... | 26 | 17 | 26 |
10.1021_jacs.9b04142 | O=C(CCCC(c1c[nH]c2ccccc12)c1c[nH]c2ccccc12)Nc1cccc2cccnc12 | 34 | 34 | [0.37005408 0.55820315 0.62577798 0.66914067] | [0.11709173 0.73007818 0.87818797 0.78945314] | 13C NMR | 150 MHz | CD2Cl2 | 172.4, 148.8, 138.9, 137.2, 136.9, 135.2, 128.6, 127.8, 127.6, 122.2, 122.2, 122.1, 121.9, 120.3, 119.9, 119.4, 116.7, 111.7, 38.5, 35.6, 34.4, 24.9 | null | [(172.4, None, None), (148.8, None, None), (138.9, None, None), (137.2, None, None), (136.9, None, None), (135.2, None, None), (128.6, None, None), (127.8, None, None), (127.6, None, None), (122.2, None, None), (122.2, None, None), (122.1, None, None), (121.9, None, None), (120.3, None, None), (119.9, None, None), (119... | 30 | 22 | 22 |
10.1021_jacs.9b04142 | O(C)c1ccc2c(c1)c(C(CCCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC)cc13)cn2C | 35 | 35 | [0.35458912 0.19648438 0.64234756 0.32070314] | [0.11764406 0.37500004 0.87929265 0.43437503] | 1H NMR | 600 MHz | CD2Cl2 | 9.80 (s, 1H), 8.86-8.71 (m, 2H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.58-7.49 (m, 2H), 7.46 (dd, J = 8.2, 4.2 Hz, 1H), 7.18 (d, J = 8.8 Hz, 2H), 7.09 (d, J = 2.5 Hz, 2H), 6.96 (s, 2H), 6.84 (dd, J = 8.8, 2.5 Hz, 2H), 4.49 (t, J = 7.5 Hz, 1H), 3.77 (s, 6H), 3.68 (s, 6H), 2.64 (t, J = 7.4 Hz, 2H), 2.36 (q, J = 7.6 Hz, 2H), ... | null | [('s', [], '1H', 9.8, 9.8), ('m', [], '2H', 8.86, 8.71), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '2H', 7.58, 7.49), ('dd', ['8.2Hz', '4.2Hz'], '1H', 7.46, 7.46), ('d', ['8.8Hz'], '2H', 7.18, 7.18), ('d', ['2.5Hz'], '2H', 7.09, 7.09), ('s', [], '2H', 6.96, 6.96), ('dd', ['8.8Hz', '2.5Hz'], '2H', 6.84, 6.... | 34 | 17 | 34 |
10.1021_jacs.9b04142 | O(C)c1ccc2c(c1)c(C(CCCC(=O)Nc1cccc3cccnc13)c1cn(C)c3ccc(OC)cc13)cn2C | 35 | 35 | [0.35458912 0.19648438 0.64234756 0.32070314] | [0.11764406 0.37500004 0.87929265 0.43437503] | 13C NMR | 150 MHz | CD2Cl2 | 172.1, 154.0, 148.8, 138.8, 136.9, 135.4, 133.3, 128.6, 128.3, 127.8, 127.4, 122.2, 121.8, 118.6, 116.5, 111.7, 110.4, 102.2, 56.3, 38.6, 35.8, 34.3, 33.2, 25.0 | null | [(172.1, None, None), (154.0, None, None), (148.8, None, None), (138.8, None, None), (136.9, None, None), (135.4, None, None), (133.3, None, None), (128.6, None, None), (128.3, None, None), (127.8, None, None), (127.4, None, None), (122.2, None, None), (121.8, None, None), (118.6, None, None), (116.5, None, None), (111... | 34 | 24 | 24 |
10.1021_jacs.9b04142 | O=C(CCCC(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12)Nc1cccc2cccnc12 | 35 | 35 | [0.36176928 0.64257812 0.63461511 0.76679692] | [0.1187487 0.79765628 0.6428999 0.81171879] | 1H NMR | 600 MHz | DMSO-d6 | 11.01 (d, J = 2.5 Hz, 2H), 10.06 (s, 1H), 8.90 (dd, J = 4.2, 1.7 Hz, 1H), 8.62 (d, J = 7.6 Hz, 1H), 8.38 (dd, J = 8.3, 1.7 Hz, 1H), 7.66-7.59 (m, 2H), 7.55 (t, J = 7.9 Hz, 1H), 7.48 (d, J = 2.1 Hz, 2H), 7.41 (d, J = 2.5 Hz, 2H), 7.31 (d, J = 8.6 Hz, 2H), 6.98 (dd, J = 8.6, 2.0 Hz, 2H), 4.45 (t, J = 7.6 Hz, 1H), 2.67 (t... | null | [('d', ['2.5Hz'], '2H', 11.01, 11.01), ('s', [], '1H', 10.06, 10.06), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.9, 8.9), ('d', ['7.6Hz'], '1H', 8.62, 8.62), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.38, 8.38), ('m', [], '2H', 7.66, 7.59), ('t', ['7.9Hz'], '1H', 7.55, 7.55), ('d', ['2.1Hz'], '2H', 7.48, 7.48), ('d', ['2.5Hz'], '2H', ... | 24 | 16 | 24 |
10.1021_jacs.9b04142 | O=C(CCCC(c1c[nH]c2ccc(Cl)cc12)c1c[nH]c2ccc(Cl)cc12)Nc1cccc2cccnc12 | 35 | 35 | [0.36176928 0.64257812 0.63461511 0.76679692] | [0.1187487 0.79765628 0.6428999 0.81171879] | 13C NMR | 150 MHz | DMSO-d6 | 171.7, 148.7, 138.1, 136.5, 134.9, 134.5, 127.8, 127.6, 126.9, 124.0, 122.6, 122.0, 121.6, 120.6, 118.1, 118.1, 116.6, 112.8, 36.4, 34.1, 32.7, 23.9 | null | [(171.7, None, None), (148.7, None, None), (138.1, None, None), (136.5, None, None), (134.9, None, None), (134.5, None, None), (127.8, None, None), (127.6, None, None), (126.9, None, None), (124.0, None, None), (122.6, None, None), (122.0, None, None), (121.6, None, None), (120.6, None, None), (118.1, None, None), (118... | 30 | 22 | 22 |
10.1021_jacs.9b04142 | CC(CCC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 36 | 36 | [0.36729248 0.31601565 0.62798729 0.42695313] | [0.11819637 0.48789065 0.87818797 0.56914065] | 1H NMR | 400 MHz | CD2Cl2 | 9.89 (s, 1H), 8.85 (dd, J = 7.3, 1.7 Hz, 1H), 8.81 (dd, J = 4.2, 1.7 Hz, 1H), 8.19 (dd, J = 8.2, 1.7 Hz, 1H), 7.69-7.50 (m, 4H), 7.48 (dd, J = 8.3, 4.2 Hz, 1H), 7.27 (dd, J = 8.2, 2.6 Hz, 2H), 7.17 (ddd, J = 8.2, 6.9, 1.2 Hz, 2H), 7.02-6.92 (m, 4H), 4.55 (t, J = 7.5 Hz, 1H), 3.69 (s, 3H), 3.67 (s, 3H), 2.78-2.64 (m, 1H... | null | [('s', [], '1H', 9.89, 9.89), ('dd', ['7.3Hz', '1.7Hz'], '1H', 8.85, 8.85), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.81, 8.81), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.19, 8.19), ('m', [], '4H', 7.69, 7.5), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.48, 7.48), ('dd', ['8.2Hz', '2.6Hz'], '2H', 7.27, 7.27), ('ddd', ['8.2Hz', '6.9Hz', '1.2H... | 32 | 18 | 32 |
10.1021_jacs.9b04142 | CC(CCC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12)C(=O)Nc1cccc2cccnc12 | 36 | 36 | [0.36729248 0.31601565 0.62798729 0.42695313] | [0.11819637 0.48789065 0.87818797 0.56914065] | 13C NMR | 100 MHz | CD2Cl2 | 175.6, 148.8, 139.0, 137.8, 136.9, 135.4, 128.5, 128.0, 127.9, 127.8, 126.8, 126.7, 122.2, 121.8, 121.7, 119.9, 119.9, 119.2, 119.1, 118.9, 116.6, 109.7, 109.6, 43.5, 34.4, 34.2, 33.7, 33.0, 33.0, 18.4 | null | [(175.6, None, None), (148.8, None, None), (139.0, None, None), (137.8, None, None), (136.9, None, None), (135.4, None, None), (128.5, None, None), (128.0, None, None), (127.9, None, None), (127.8, None, None), (126.8, None, None), (126.7, None, None), (122.2, None, None), (121.8, None, None), (121.7, None, None), (119... | 33 | 24 | 30 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(C)(C)C(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 37 | 37 | [0.36729248 0.11269532 0.62853958 0.22402345] | [0.11764406 0.28476565 0.87874031 0.34414064] | 1H NMR | 600 MHz | CD2Cl2 | 10.21 (s, 1H), 8.84 (dd, J = 7.5, 1.4 Hz, 1H), 8.79 (dd, J = 4.3, 1.6 Hz, 1H), 8.20 (dd, J = 8.3, 1.7 Hz, 1H), 7.59 (t, J = 7.9 Hz, 1H), 7.57-7.51 (m, 3H), 7.48 (dd, J = 8.2, 4.2 Hz, 1H), 7.23 (d, J = 8.2 Hz, 2H), 7.12 (t, J = 7.8 Hz, 2H), 6.92 (t, J = 7.5 Hz, 2H), 6.88 (s, 2H), 4.48 (t, J = 7.4 Hz, 1H), 3.61 (s, 6H), ... | null | [('s', [], '1H', 10.21, 10.21), ('dd', ['7.5Hz', '1.4Hz'], '1H', 8.84, 8.84), ('dd', ['4.3Hz', '1.6Hz'], '1H', 8.79, 8.79), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.2, 8.2), ('t', ['7.9Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 7.57, 7.51), ('dd', ['8.2Hz', '4.2Hz'], '1H', 7.48, 7.48), ('d', ['8.2Hz'], '2H', 7.23, 7.23), ('t',... | 34 | 17 | 34 |
10.1021_jacs.9b04142 | Cn1cc(C(CCC(C)(C)C(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 37 | 37 | [0.36729248 0.11269532 0.62853958 0.22402345] | [0.11764406 0.28476565 0.87874031 0.34414064] | 13C NMR | 150 MHz | CD2Cl2 | 176.8, 148.9, 139.3, 137.8, 136.9, 135.5, 128.6, 128.0, 127.9, 126.7, 122.2, 121.7, 121.6, 119.9, 119.3, 118.9, 116.4, 109.6, 44.4, 41.0, 34.8, 33.0, 32.0, 26.0 | null | [(176.8, None, None), (148.9, None, None), (139.3, None, None), (137.8, None, None), (136.9, None, None), (135.5, None, None), (128.6, None, None), (128.0, None, None), (127.9, None, None), (126.7, None, None), (122.2, None, None), (121.7, None, None), (121.6, None, None), (119.9, None, None), (119.3, None, None), (118... | 34 | 24 | 24 |
10.1021_jacs.9b04142 | CC(CC(=O)Nc1cccc2cccnc12)CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 37 | 37 | [0.36729248 0.55898439 0.62798729 0.67070315] | [0.11709173 0.73046882 0.87818797 0.81171879] | 1H NMR | 400 MHz | CD2Cl2 | 9.76 (s, 1H), 8.82 (dd, J = 7.3, 1.8 Hz, 1H), 8.77 (dd, J = 4.3, 1.7 Hz, 1H), 8.19 (dd, J = 8.3, 1.7 Hz, 1H), 7.70-7.64 (m, 1H), 7.64-7.50 (m, 3H), 7.47 (dd, J = 8.3, 4.2 Hz, 1H), 7.32-7.23 (m, 2H), 7.20 (t, J = 7.6 Hz, 1H), 7.15 (t, J = 7.6 Hz, 1H), 7.10-7.01 (m, 2H), 6.96 (ddd, J = 8.0, 7.0, 1.0 Hz, 1H), 6.89 (s, 1H)... | null | [('s', [], '1H', 9.76, 9.76), ('dd', ['7.3Hz', '1.8Hz'], '1H', 8.82, 8.82), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.19, 8.19), ('m', [], '1H', 7.7, 7.64), ('m', [], '3H', 7.64, 7.5), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.32, 7.23), ('t', ['7.6Hz'], '1H'... | 32 | 18 | 32 |
10.1021_jacs.9b04142 | CC(CC(=O)Nc1cccc2cccnc12)CC(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 37 | 37 | [0.36729248 0.55898439 0.62798729 0.67070315] | [0.11709173 0.73046882 0.87818797 0.81171879] | 13C NMR | 100 MHz | CD2Cl2 | 171.4, 148.6, 138.7, 137.7, 137.7, 136.7, 135.2, 128.4, 127.9, 127.6, 127.6, 126.8, 126.6, 122.0, 121.6, 121.6, 121.6, 119.8, 119.7, 119.7, 118.8, 118.7, 118.2, 116.4, 109.6, 109.5, 46.5, 43.3, 32.8, 32.8, 31.6, 29.7, 20.3 | null | [(171.4, None, None), (148.6, None, None), (138.7, None, None), (137.7, None, None), (137.7, None, None), (136.7, None, None), (135.2, None, None), (128.4, None, None), (127.9, None, None), (127.6, None, None), (127.6, None, None), (126.8, None, None), (126.6, None, None), (122.0, None, None), (121.6, None, None), (121... | 33 | 24 | 33 |
10.1021_jacs.9b04142 | Cn1cc(C(C)(CCCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 38 | 38 | [0.36729248 0.27031251 0.62853958 0.38203126] | [0.11764406 0.44296877 0.87874031 0.52421878] | 1H NMR | 400 MHz | CD2Cl2 | 9.74 (s, 1H), 8.80 (dd, J = 4.2, 1.7 Hz, 1H), 8.77 (dd, J = 6.9, 2.2 Hz, 1H), 8.19 (dd, J = 8.3, 1.7 Hz, 1H), 7.60-7.49 (m, 2H), 7.47 (dd, J = 8.3, 4.2 Hz, 1H), 7.33-7.22 (m, 4H), 7.12 (s, 2H), 7.08 (ddd, J = 8.2, 6.9, 1.1 Hz, 2H), 6.78 (ddd, J = 8.0, 7.0, 1.0 Hz, 2H), 3.79 (s, 6H), 2.58-2.31 (m, 4H), 1.90 (s, 3H), 1.7... | null | [('s', [], '1H', 9.74, 9.74), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.8, 8.8), ('dd', ['6.9Hz', '2.2Hz'], '1H', 8.77, 8.77), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.6, 7.49), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.47, 7.47), ('m', [], '4H', 7.33, 7.22), ('s', [], '2H', 7.12, 7.12), ('ddd', ['8.2Hz', '6.9... | 32 | 17 | 32 |
10.1021_jacs.9b04142 | Cn1cc(C(C)(CCCC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 38 | 38 | [0.36729248 0.27031251 0.62853958 0.38203126] | [0.11764406 0.44296877 0.87874031 0.52421878] | 13C NMR | 100 MHz | CD2Cl2 | 172.0, 148.6, 138.7, 138.1, 136.7, 135.2, 128.4, 127.6, 127.2, 126.4, 122.8, 122.0, 121.6, 121.2, 121.2, 118.2, 116.4, 109.4, 40.6, 38.9, 38.4, 33.0, 27.5, 21.4 | null | [(172.0, None, None), (148.6, None, None), (138.7, None, None), (138.1, None, None), (136.7, None, None), (135.2, None, None), (128.4, None, None), (127.6, None, None), (127.2, None, None), (126.4, None, None), (122.8, None, None), (122.0, None, None), (121.6, None, None), (121.2, None, None), (121.2, None, None), (118... | 33 | 24 | 24 |
10.1021_jacs.9b04142 | C(Cc1ccccc1)C(CCCC(=O)Nc1cccc2cccnc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 38 | 39 | [0.36729248 0.73906253 0.62853958 0.85000001] | [0.11764406 0.10976563 0.87874031 0.19140627] | 1H NMR | 400 MHz | CD2Cl2 | 9.75 (s, 1H), 8.80 (dd, J = 4.2, 1.7 Hz, 1H), 8.76 (dd, J = 6.4, 2.6 Hz, 1H), 8.20 (dd, J = 8.3, 1.7 Hz, 1H), 7.59-7.49 (m, 2H), 7.48 (dd, J = 8.3, 4.2 Hz, 1H), 7.26 (d, J = 8.2 Hz, 2H), 7.25-7.16 (m, 6H), 7.16-7.10 (m, 1H), 7.05 (ddd, J = 8.2, 7.0, 1.3 Hz, 4H), 6.73 (ddd, J = 8.0, 7.0, 1.0 Hz, 2H), 3.80 (s, 6H), 2.70-... | null | [('s', [], '1H', 9.75, 9.75), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.8, 8.8), ('dd', ['6.4Hz', '2.6Hz'], '1H', 8.76, 8.76), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.2, 8.2), ('m', [], '2H', 7.59, 7.49), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.48, 7.48), ('d', ['8.2Hz'], '2H', 7.26, 7.26), ('m', [], '6H', 7.25, 7.16), ('m', [], '1H', ... | 38 | 21 | 38 |
10.1021_jacs.9b04142 | C(Cc1ccccc1)C(CCCC(=O)Nc1cccc2cccnc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 38 | 39 | [0.36729248 0.73906253 0.62853958 0.85000001] | [0.11764406 0.10976563 0.87874031 0.19140627] | 13C NMR | 100 MHz | CD2Cl2 | 172.1, 148.8, 144.0, 138.9, 138.3, 136.9, 135.3, 129.0, 128.7, 128.6, 127.8, 127.3, 125.9, 122.2, 121.7, 121.4, 121.4, 121.3, 118.4, 116.5, 109.6, 42.0, 39.5, 38.9, 36.3, 33.2, 31.1, 20.9 | null | [(172.1, None, None), (148.8, None, None), (144.0, None, None), (138.9, None, None), (138.3, None, None), (136.9, None, None), (135.3, None, None), (129.0, None, None), (128.7, None, None), (128.6, None, None), (127.8, None, None), (127.3, None, None), (125.9, None, None), (122.2, None, None), (121.7, None, None), (121... | 40 | 29 | 28 |
10.1021_jacs.9b04142 | Cn1cc(C2(c3cn(C)c4ccccc34)CCC(CC(=O)Nc3cccc4cccnc34)C2)c2ccccc21 | 39 | 39 | [0.36784479 0.40859376 0.62577798 0.51640628] | [0.11709173 0.57734379 0.87818797 0.65937504] | 1H NMR | 400 MHz | CD2Cl2 | 9.83 (s, 1H), 8.84-8.71 (m, 2H), 8.19 (dd, J = 8.3, 1.7 Hz, 1H), 7.59-7.49 (m, 2H), 7.51-7.39 (m, 3H), 7.29-7.21 (m, 2H), 7.16 (s, 1H), 7.13-7.05 (m, 3H), 6.91-6.81 (m, 2H), 3.78 (s, 3H), 3.75 (s, 3H), 3.00 (dd, J = 12.6, 7.2 Hz, 1H), 2.91-2.62 (m, 4H), 2.49 (ddd, J = 12.9, 9.4, 7.2 Hz, 1H), 2.32-2.14 (m, 2H), 1.72 (dd... | null | [('s', [], '1H', 9.83, 9.83), ('m', [], '2H', 8.84, 8.71), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.19, 8.19), ('m', [], '2H', 7.59, 7.49), ('m', [], '3H', 7.51, 7.39), ('m', [], '2H', 7.29, 7.21), ('s', [], '1H', 7.16, 7.16), ('m', [], '3H', 7.13, 7.05), ('m', [], '2H', 6.91, 6.81), ('s', [], '3H', 3.78, 3.78), ('s', [], '3... | 32 | 18 | 32 |
10.1021_jacs.9b04142 | Cn1cc(C2(c3cn(C)c4ccccc34)CCC(CC(=O)Nc3cccc4cccnc34)C2)c2ccccc21 | 39 | 39 | [0.36784479 0.40859376 0.62577798 0.51640628] | [0.11709173 0.57734379 0.87818797 0.65937504] | 13C NMR | 100 MHz | CD2Cl2 | 171.7, 148.8, 138.9, 138.5, 138.3, 136.9, 135.3, 128.6, 127.8, 127.5, 127.2, 126.7, 125.7, 123.5, 122.2, 121.8, 121.7, 121.5, 121.5, 121.4, 121.3, 118.5, 118.4, 116.6, 109.7, 109.6, 46.5, 46.3, 45.5, 39.1, 35.8, 33.2, 33.1, 31.4 | null | [(171.7, None, None), (148.8, None, None), (138.9, None, None), (138.5, None, None), (138.3, None, None), (136.9, None, None), (135.3, None, None), (128.6, None, None), (127.8, None, None), (127.5, None, None), (127.2, None, None), (126.7, None, None), (125.7, None, None), (123.5, None, None), (122.2, None, None), (121... | 34 | 25 | 34 |
10.1021_jacs.9b04142 | Cn1cc(C(CCOC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 40 | 40 | [0.36784479 0.11328126 0.62853958 0.22480469] | [0.11709173 0.28476565 0.87818797 0.3667969 ] | 1H NMR | 400 MHz | CD2Cl2 | 9.20 (s, 1H), 8.83 (dd, J = 4.2, 1.7 Hz, 1H), 8.40 (dd, J = 7.3, 1.4 Hz, 1H), 8.19 (dd, J = 8.3, 1.7 Hz, 1H), 7.60 (dt, J = 8.0, 1.0 Hz, 2H), 7.58-7.44 (m, 3H), 7.29 (dt, J = 8.3, 0.9 Hz, 2H), 7.17 (ddd, J = 8.2, 7.0, 1.2 Hz, 2H), 7.05-6.96 (m, 4H), 4.74 (t, J = 7.6 Hz, 1H), 4.31 (t, J = 6.6 Hz, 2H), 3.74 (s, 6H), 2.66... | null | [('s', [], '1H', 9.2, 9.2), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.83, 8.83), ('dd', ['7.3Hz', '1.4Hz'], '1H', 8.4, 8.4), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.19, 8.19), ('dt', ['8.0Hz', '1.0Hz'], '2H', 7.6, 7.6), ('m', [], '3H', 7.58, 7.44), ('dt', ['8.3Hz', '0.9Hz'], '2H', 7.29, 7.29), ('ddd', ['8.2Hz', '7.0Hz', '1.2Hz'], ... | 28 | 16 | 28 |
10.1021_jacs.9b04142 | Cn1cc(C(CCOC(=O)Nc2cccc3cccnc23)c2cn(C)c3ccccc23)c2ccccc21 | 40 | 40 | [0.36784479 0.11328126 0.62853958 0.22480469] | [0.11709173 0.28476565 0.87818797 0.3667969 ] | 13C NMR | 100 MHz | CD2Cl2 | 154.1, 148.8, 138.7, 137.9, 136.8, 135.5, 128.7, 127.8, 127.7, 126.9, 122.3, 121.9, 121.0, 120.0, 119.0, 118.3, 114.8, 109.8, 64.7, 35.4, 33.1, 31.1 | null | [(154.1, None, None), (148.8, None, None), (138.7, None, None), (137.9, None, None), (136.8, None, None), (135.5, None, None), (128.7, None, None), (127.8, None, None), (127.7, None, None), (126.9, None, None), (122.3, None, None), (121.9, None, None), (121.0, None, None), (120.0, None, None), (119.0, None, None), (118... | 31 | 22 | 22 |
10.1021_jacs.9b04142 | CCC(CCOC(=O)Nc1cccc2cccnc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 40 | 40 | [0.36784479 0.58125004 0.62798729 0.69296881] | [0.11764406 0.75390632 0.87763573 0.83515629] | 1H NMR | 400 MHz | CD2Cl2 | 9.03 (s, 1H), 8.80 (dd, J = 4.2, 1.7 Hz, 1H), 8.35 (d, J = 7.5 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.57-7.41 (m, 3H), 7.26 (d, J = 8.2 Hz, 2H), 7.21-7.14 (m, 4H), 7.05 (t, J = 7.6 Hz, 2H), 6.75 (t, J = 7.5 Hz, 2H), 4.13-4.06 (m, 2H), 3.82 (s, 6H), 2.75 (dd, J = 8.4, 6.9 Hz, 2H), 2.42 (q, J = 7.3 Hz, 2H), 0.80 (t, ... | null | [('s', [], '1H', 9.03, 9.03), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.8, 8.8), ('d', ['7.5Hz'], '1H', 8.35, 8.35), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('m', [], '3H', 7.57, 7.41), ('d', ['8.2Hz'], '2H', 7.26, 7.26), ('m', [], '4H', 7.21, 7.14), ('t', ['7.6Hz'], '2H', 7.05, 7.05), ('t', ['7.5Hz'], '2H', 6.75, 6.75)... | 32 | 17 | 32 |
10.1021_jacs.9b04142 | CCC(CCOC(=O)Nc1cccc2cccnc12)(c1cn(C)c2ccccc12)c1cn(C)c2ccccc12 | 40 | 40 | [0.36784479 0.58125004 0.62798729 0.69296881] | [0.11764406 0.75390632 0.87763573 0.83515629] | 13C NMR | 100 MHz | CD2Cl2 | 153.5, 148.2, 138.1, 137.8, 136.2, 134.9, 128.1, 127.2, 126.7, 126.7, 121.7, 120.9, 120.7, 120.4, 120.4, 117.9, 114.2, 109.1, 62.9, 40.5, 34.3, 32.7, 29.4, 8.2 | null | [(153.5, None, None), (148.2, None, None), (138.1, None, None), (137.8, None, None), (136.2, None, None), (134.9, None, None), (128.1, None, None), (127.2, None, None), (126.7, None, None), (126.7, None, None), (121.7, None, None), (120.9, None, None), (120.7, None, None), (120.4, None, None), (120.4, None, None), (117... | 33 | 24 | 24 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)CCCCO2)c2ccccc21 | 41 | 41 | [0.3882806 0.26328127 0.60755148 0.34453128] | [0.11819637 0.39863282 0.87597871 0.47968754] | 1H NMR | 600 MHz | CD2Cl2 | 9.72 (s, 1H), 8.77 (dd, J = 4.4, 1.7 Hz, 1H), 8.65 (dd, J = 6.1, 3.0 Hz, 1H), 8.16 (dd, J = 8.3, 1.7 Hz, 1H), 7.92 (d, J = 8.0 Hz, 1H), 7.52-7.45 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.27 (d, J = 8.2 Hz, 1H), 7.17 (t, J = 7.6 Hz, 1H), 7.06 (t, J = 7.5 Hz, 1H), 6.94 (s, 1H), 3.78 (dt, J = 11.6, 3.7 Hz, 1H), 3.74 (s,... | null | [('s', [], '1H', 9.72, 9.72), ('dd', ['4.4Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['6.1Hz', '3.0Hz'], '1H', 8.65, 8.65), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.16, 8.16), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('m', [], '2H', 7.52, 7.45), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.2Hz'], '1H', 7.27, 7.27), ('t',... | 27 | 19 | 27 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)CCCCO2)c2ccccc21 | 41 | 41 | [0.3882806 0.26328127 0.60755148 0.34453128] | [0.11819637 0.39863282 0.87597871 0.47968754] | 13C NMR | 150 MHz | CD2Cl2 | 172.4, 148.7, 138.9, 138.2, 136.8, 135.5, 128.6, 128.3, 127.8, 127.2, 122.1, 122.1, 121.9, 121.6, 119.5, 116.6, 116.5, 109.7, 77.1, 63.2, 39.5, 34.7, 33.8, 33.2, 26.5, 20.7 | null | [(172.4, None, None), (148.7, None, None), (138.9, None, None), (138.2, None, None), (136.8, None, None), (135.5, None, None), (128.6, None, None), (128.3, None, None), (127.8, None, None), (127.2, None, None), (122.1, None, None), (122.1, None, None), (121.9, None, None), (121.6, None, None), (119.5, None, None), (116... | 26 | 26 | 26 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccccc23)CCCCO1)Nc1cccc2cccnc12 | 41 | 42 | [0.38883294 0.73203131 0.60755148 0.81328128] | [0.11819637 0.08789063 0.87818797 0.14589844] | 1H NMR | 400 MHz | CD2Cl2 | 9.76 (s, 1H), 8.77 (dd, J = 4.3, 1.7 Hz, 1H), 8.74-8.60 (m, 1H), 8.45 (s, 1H), 8.16 (dd, J = 8.3, 1.7 Hz, 1H), 7.95 (d, J = 8.0 Hz, 1H), 7.58-7.46 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.37 (d, J = 8.1 Hz, 1H), 7.15 (t, J = 7.9 Hz, 1H), 7.11-6.99 (m, 2H), 3.79 (dt, J = 11.8, 3.6 Hz, 1H), 3.52 (td, J = 11.2, 2.8 Hz, ... | null | [('s', [], '1H', 9.76, 9.76), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.77, 8.77), ('m', [], '1H', 8.74, 8.6), ('s', [], '1H', 8.45, 8.45), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.16, 8.16), ('d', ['8.0Hz'], '1H', 7.95, 7.95), ('m', [], '2H', 7.58, 7.46), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.1Hz'], '1H', 7.37, 7... | 25 | 19 | 25 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccccc23)CCCCO1)Nc1cccc2cccnc12 | 41 | 42 | [0.38883294 0.73203131 0.60755148 0.81328128] | [0.11819637 0.08789063 0.87818797 0.14589844] | 13C NMR | 100 MHz | CD2Cl2 | 172.5, 148.7, 138.9, 137.5, 136.8, 135.4, 128.5, 127.8, 126.6, 123.6, 122.3, 122.2, 122.0, 121.7, 120.0, 118.1, 116.5, 111.6, 77.1, 63.2, 39.3, 34.5, 33.7, 26.5, 20.6 | null | [(172.5, None, None), (148.7, None, None), (138.9, None, None), (137.5, None, None), (136.8, None, None), (135.4, None, None), (128.5, None, None), (127.8, None, None), (126.6, None, None), (123.6, None, None), (122.3, None, None), (122.2, None, None), (122.0, None, None), (121.7, None, None), (120.0, None, None), (118... | 25 | 25 | 25 |
10.1021_jacs.9b04142 | O(C)c1ccc2[nH]cc(C3(CCC(=O)Nc4cccc5cccnc45)CCCCO3)c2c1 | 42 | 42 | [0.36397857 0.39960938 0.63240586 0.4792969 ] | [0.1187487 0.53281252 0.87597871 0.61406253] | 1H NMR | 600 MHz | CDCl3 | 9.81 (s, 1H), 8.75 (dd, J = 4.2, 1.7 Hz, 1H), 8.70 (d, J = 7.4 Hz, 1H), 8.18-8.07 (m, 2H), 7.51-7.43 (m, 2H), 7.45-7.39 (m, 2H), 7.20 (d, J = 8.8 Hz, 1H), 7.01 (d, J = 2.5 Hz, 1H), 6.80 (dd, J = 8.8, 2.5 Hz, 1H), 3.84 (dt, J = 11.7, 3.6 Hz, 1H), 3.76 (s, 3H), 3.57 (td, J = 11.4, 2.6 Hz, 1H), 2.58-2.50 (m, 2H), 2.50-2.4... | null | [('s', [], '1H', 9.81, 9.81), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.75, 8.75), ('d', ['7.4Hz'], '1H', 8.7, 8.7), ('m', [], '2H', 8.18, 8.07), ('m', [], '2H', 7.51, 7.43), ('m', [], '2H', 7.45, 7.39), ('d', ['8.8Hz'], '1H', 7.2, 7.2), ('d', ['2.5Hz'], '1H', 7.01, 7.01), ('dd', ['8.8Hz', '2.5Hz'], '1H', 6.8, 6.8), ('dt', ['... | 27 | 19 | 27 |
10.1021_jacs.9b04142 | O(C)c1ccc2[nH]cc(C3(CCC(=O)Nc4cccc5cccnc45)CCCCO3)c2c1 | 42 | 42 | [0.36397857 0.39960938 0.63240586 0.4792969 ] | [0.1187487 0.53281252 0.87597871 0.61406253] | 13C NMR | 150 MHz | CDCl3 | 172.3, 154.1, 148.1, 138.5, 136.4, 134.9, 132.1, 128.0, 127.5, 126.7, 123.6, 121.6, 121.3, 117.5, 116.5, 112.4, 111.8, 103.5, 76.8, 62.9, 56.0, 38.8, 34.1, 33.5, 26.0, 20.1 | null | [(172.3, None, None), (154.1, None, None), (148.1, None, None), (138.5, None, None), (136.4, None, None), (134.9, None, None), (132.1, None, None), (128.0, None, None), (127.5, None, None), (126.7, None, None), (123.6, None, None), (121.6, None, None), (121.3, None, None), (117.5, None, None), (116.5, None, None), (112... | 26 | 26 | 26 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)CCCO2)c2ccccc21 | 43 | 43 | [0.3882806 0.12714844 0.60699914 0.20996096] | [0.11709173 0.26328127 0.81190969 0.27734377] | 1H NMR | 600 MHz | CD2Cl2 | 9.69 (s, 1H), 8.77 (dd, J = 4.1, 1.7 Hz, 1H), 8.65 (dd, J = 6.4, 2.5 Hz, 1H), 8.16 (dd, J = 8.3, 1.6 Hz, 1H), 7.71 (d, J = 7.9 Hz, 1H), 7.52-7.45 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.27 (d, J = 8.2 Hz, 1H), 7.18 (t, J = 7.6 Hz, 1H), 7.08 (t, J = 7.6 Hz, 1H), 7.03 (s, 1H), 4.04-3.92 (m, 2H), 3.71 (s, 3H), 2.65-2.5... | null | [('s', [], '1H', 9.69, 9.69), ('dd', ['4.1Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['6.4Hz', '2.5Hz'], '1H', 8.65, 8.65), ('dd', ['8.3Hz', '1.6Hz'], '1H', 8.16, 8.16), ('d', ['7.9Hz'], '1H', 7.71, 7.71), ('m', [], '2H', 7.52, 7.45), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.2Hz'], '1H', 7.27, 7.27), ('t',... | 25 | 18 | 25 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)CCCO2)c2ccccc21 | 43 | 43 | [0.3882806 0.12714844 0.60699914 0.20996096] | [0.11709173 0.26328127 0.81190969 0.27734377] | 13C NMR | 150 MHz | CD2Cl2 | 172.4, 148.7, 138.9, 138.4, 136.8, 135.5, 128.6, 127.8, 127.2, 126.1, 122.2, 121.8, 121.6, 120.8, 119.8, 119.3, 116.5, 109.8, 84.6, 67.9, 38.7, 37.0, 34.5, 33.1, 26.5 | null | [(172.4, None, None), (148.7, None, None), (138.9, None, None), (138.4, None, None), (136.8, None, None), (135.5, None, None), (128.6, None, None), (127.8, None, None), (127.2, None, None), (126.1, None, None), (122.2, None, None), (121.8, None, None), (121.6, None, None), (120.8, None, None), (119.8, None, None), (119... | 25 | 25 | 25 |
10.1021_jacs.9b04142 | O(C)c1ccc2c(c1)c(C1(CCC(=O)Nc3cccc4cccnc34)CCCO1)cn2C | 43 | 43 | [0.36342623 0.59609376 0.63295814 0.67734381] | [0.11764406 0.73125003 0.85775221 0.76640628] | 1H NMR | 600 MHz | CD2Cl2 | 9.70 (s, 1H), 8.77 (dd, J = 4.3, 1.7 Hz, 1H), 8.66 (dd, J = 6.7, 2.3 Hz, 1H), 8.16 (dd, J = 8.2, 1.7 Hz, 1H), 7.52-7.45 (m, 2H), 7.44 (dd, J = 8.3, 4.2 Hz, 1H), 7.17 (d, J = 2.4 Hz, 1H), 7.14 (d, J = 8.8 Hz, 1H), 6.99 (s, 1H), 6.83 (dd, J = 8.8, 2.4 Hz, 1H), 4.04-3.91 (m, 2H), 3.83 (s, 3H), 3.68 (s, 3H), 2.66-2.55 (m, ... | null | [('s', [], '1H', 9.7, 9.7), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['6.7Hz', '2.3Hz'], '1H', 8.66, 8.66), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 7.52, 7.45), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.44, 7.44), ('d', ['2.4Hz'], '1H', 7.17, 7.17), ('d', ['8.8Hz'], '1H', 7.14, 7.14), ('s', [... | 27 | 18 | 27 |
10.1021_jacs.9b04142 | O(C)c1ccc2c(c1)c(C1(CCC(=O)Nc3cccc4cccnc34)CCCO1)cn2C | 43 | 43 | [0.36342623 0.59609376 0.63295814 0.67734381] | [0.11764406 0.73125003 0.85775221 0.76640628] | 13C NMR | 150 MHz | CD2Cl2 | 172.5, 154.3, 148.7, 138.9, 136.8, 135.5, 133.8, 128.6, 127.8, 127.8, 126.4, 122.2, 121.6, 119.1, 116.5, 111.8, 110.5, 103.1, 84.6, 67.8, 56.4, 38.5, 36.9, 34.6, 33.3, 26.5 | null | [(172.5, None, None), (154.3, None, None), (148.7, None, None), (138.9, None, None), (136.8, None, None), (135.5, None, None), (133.8, None, None), (128.6, None, None), (127.8, None, None), (127.8, None, None), (126.4, None, None), (122.2, None, None), (121.6, None, None), (119.1, None, None), (116.5, None, None), (111... | 26 | 26 | 26 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccccc23)CCCO1)Nc1cccc2cccnc12 | 44 | 44 | [0.38772829 0.28515627 0.60755148 0.36718754] | [0.11764406 0.44218753 0.87818797 0.50156252] | 1H NMR | 600 MHz | CD2Cl2 | 9.73 (s, 1H), 8.76 (dd, J = 4.2, 1.8 Hz, 1H), 8.68 (dd, J = 6.5, 2.6 Hz, 1H), 8.37 (s, 1H), 8.16 (dd, J = 8.2, 1.7 Hz, 1H), 7.73 (d, J = 8.0 Hz, 1H), 7.53-7.45 (m, 2H), 7.44 (dd, J = 8.3, 4.2 Hz, 1H), 7.36 (d, J = 8.1 Hz, 1H), 7.19-7.13 (m, 2H), 7.09 (t, J = 7.5 Hz, 1H), 4.05-3.92 (m, 2H), 2.67-2.59 (m, 1H), 2.57-2.49 ... | null | [('s', [], '1H', 9.73, 9.73), ('dd', ['4.2Hz', '1.8Hz'], '1H', 8.76, 8.76), ('dd', ['6.5Hz', '2.6Hz'], '1H', 8.68, 8.68), ('s', [], '1H', 8.37, 8.37), ('dd', ['8.2Hz', '1.7Hz'], '1H', 8.16, 8.16), ('d', ['8.0Hz'], '1H', 7.73, 7.73), ('m', [], '2H', 7.53, 7.45), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.44, 7.44), ('d', ['8.1H... | 23 | 18 | 23 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccccc23)CCCO1)Nc1cccc2cccnc12 | 44 | 44 | [0.38772829 0.28515627 0.60755148 0.36718754] | [0.11764406 0.44218753 0.87818797 0.50156252] | 13C NMR | 150 MHz | CD2Cl2 | 172.5, 148.7, 138.9, 137.8, 136.8, 135.5, 128.6, 127.8, 125.7, 122.4, 122.3, 122.2, 121.6, 121.4, 120.7, 119.9, 116.5, 111.8, 84.5, 67.9, 38.5, 36.9, 34.5, 26.5 | null | [(172.5, None, None), (148.7, None, None), (138.9, None, None), (137.8, None, None), (136.8, None, None), (135.5, None, None), (128.6, None, None), (127.8, None, None), (125.7, None, None), (122.4, None, None), (122.3, None, None), (122.2, None, None), (121.6, None, None), (121.4, None, None), (120.7, None, None), (119... | 24 | 24 | 24 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccc(F)cc23)CCCO1)Nc1cccc2cccnc12 | 44 | 45 | [0.37502496 0.73046882 0.6197025 0.81171879] | [0.11819637 0.08789063 0.87818797 0.14589844] | 1H NMR | 600 MHz | CD2Cl2 | 9.72 (s, 1H), 8.77 (d, J = 4.2 Hz, 1H), 8.68-8.63 (m, 1H), 8.39 (s, 1H), 8.16 (d, J = 8.2 Hz, 1H), 7.55-7.47 (m, 2H), 7.47-7.39 (m, 2H), 7.27 (dd, J = 8.9, 4.5 Hz, 1H), 7.20 (s, 1H), 6.90 (t, J = 8.9 Hz, 1H), 4.04-3.97 (m, 1H), 3.97-3.88 (m, 1H), 2.67-2.57 (m, 1H), 2.50-2.42 (m, 1H), 2.43-2.29 (m, 3H), 2.20-2.11 (m, 1H... | null | [('s', [], '1H', 9.72, 9.72), ('d', ['4.2Hz'], '1H', 8.77, 8.77), ('m', [], '1H', 8.68, 8.63), ('s', [], '1H', 8.39, 8.39), ('d', ['8.2Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 7.55, 7.47), ('m', [], '2H', 7.47, 7.39), ('dd', ['8.9Hz', '4.5Hz'], '1H', 7.27, 7.27), ('s', [], '1H', 7.2, 7.2), ('t', ['8.9Hz'], '1H', 6.9, 6... | 22 | 17 | 22 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccc(F)cc23)CCCO1)Nc1cccc2cccnc12 | 44 | 45 | [0.37502496 0.73046882 0.6197025 0.81171879] | [0.11819637 0.08789063 0.87818797 0.14589844] | 13C NMR | 150 MHz | CD2Cl2 | 172.4, 158.1 (d, J = 233.1 Hz), 148.8, 138.9, 136.8, 135.4, 134.3, 128.6, 127.8, 126.1 (d, J = 10.1 Hz), 124.2, 122.2, 121.7, 121.6 (d, J = 4.6 Hz), 116.5, 112.4 (d, J = 9.8 Hz), 110.5 (d, J = 26.5 Hz), 105.7 (d, J = 23.9 Hz), 84.4, 67.9, 38.4, 36.8, 34.4, 26.5 | null | [(172.4, None, None), (158.1, 'd', 233.1), (148.8, None, None), (138.9, None, None), (136.8, None, None), (135.4, None, None), (134.3, None, None), (128.6, None, None), (127.8, None, None), (126.1, 'd', 10.1), (124.2, None, None), (122.2, None, None), (121.7, None, None), (121.6, 'd', 4.6), (116.5, None, None), (112.4,... | 24 | 24 | 24 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccc(F)cc23)CCCO1)Nc1cccc2cccnc12 | 44 | 45 | [0.37502496 0.73046882 0.6197025 0.81171879] | [0.11819637 0.08789063 0.87818797 0.14589844] | 19F NMR | 376 MHz | CD2Cl2 | -125.25 | null | [(-125.25, None, None)] | 1 | 1 | 1 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)CCC(=O)O2)c2ccccc21 | 45 | 45 | [0.38772829 0.38789063 0.60755148 0.49023441] | [0.11709173 0.5574219 0.87763573 0.63710939] | 1H NMR | 600 MHz | CD2Cl2 | 9.60 (s, 1H), 8.75 (dd, J = 4.3, 1.8 Hz, 1H), 8.59 (dd, J = 6.0, 3.1 Hz, 1H), 8.16 (dd, J = 8.2, 1.8 Hz, 1H), 7.67 (d, J = 8.0 Hz, 1H), 7.53-7.46 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.29 (d, J = 8.2 Hz, 1H), 7.23 (t, J = 7.6 Hz, 1H), 7.13 (t, J = 7.5 Hz, 1H), 7.08 (s, 1H), 3.69 (s, 3H), 2.79-2.54 (m, 6H), 2.56-2.4... | null | [('s', [], '1H', 9.6, 9.6), ('dd', ['4.3Hz', '1.8Hz'], '1H', 8.75, 8.75), ('dd', ['6.0Hz', '3.1Hz'], '1H', 8.59, 8.59), ('dd', ['8.2Hz', '1.8Hz'], '1H', 8.16, 8.16), ('d', ['8.0Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.53, 7.46), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('d', ['8.2Hz'], '1H', 7.29, 7.29), ('t', [... | 23 | 17 | 23 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)CCC(=O)O2)c2ccccc21 | 45 | 45 | [0.38772829 0.38789063 0.60755148 0.49023441] | [0.11709173 0.5574219 0.87763573 0.63710939] | 13C NMR | 150 MHz | CD2Cl2 | 177.1, 171.1, 148.8, 138.8, 138.5, 136.9, 135.1, 128.5, 127.8, 127.0, 125.2, 122.5, 122.2, 121.8, 120.2, 120.0, 116.5, 115.9, 110.3, 87.9, 36.8, 34.8, 33.7, 33.2, 29.4 | null | [(177.1, None, None), (171.1, None, None), (148.8, None, None), (138.8, None, None), (138.5, None, None), (136.9, None, None), (135.1, None, None), (128.5, None, None), (127.8, None, None), (127.0, None, None), (125.2, None, None), (122.5, None, None), (122.2, None, None), (121.8, None, None), (120.2, None, None), (120... | 25 | 25 | 25 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccccc23)CCC(=O)O1)Nc1cccc2cccnc12 | 46 | 46 | [0.38883294 0.11816407 0.60755148 0.21914064] | [0.11709173 0.26328127 0.77766589 0.27734377] | 1H NMR | 600 MHz | CD2Cl2 | 9.64 (s, 1H), 8.75 (d, J = 4.2 Hz, 1H), 8.67-8.59 (m, 1H), 8.51 (s, 1H), 8.16 (d, J = 8.2 Hz, 1H), 7.69 (d, J = 8.0 Hz, 1H), 7.51-7.45 (m, 2H), 7.44 (dd, J = 8.4, 4.2 Hz, 1H), 7.40 (d, J = 8.2 Hz, 1H), 7.25-7.18 (m, 2H), 7.13 (t, J = 7.6 Hz, 1H), 2.78-2.48 (m, 7H), 2.45-2.35 (m, 1H) | null | [('s', [], '1H', 9.64, 9.64), ('d', ['4.2Hz'], '1H', 8.75, 8.75), ('m', [], '1H', 8.67, 8.59), ('s', [], '1H', 8.51, 8.51), ('d', ['8.2Hz'], '1H', 8.16, 8.16), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.51, 7.45), ('dd', ['8.4Hz', '4.2Hz'], '1H', 7.44, 7.44), ('d', ['8.2Hz'], '1H', 7.4, 7.4), ('m', [], '2H',... | 21 | 17 | 21 |
10.1021_jacs.9b04142 | O=C(CCC1(c2c[nH]c3ccccc23)CCC(=O)O1)Nc1cccc2cccnc12 | 46 | 46 | [0.38883294 0.11816407 0.60755148 0.21914064] | [0.11709173 0.26328127 0.77766589 0.27734377] | 13C NMR | 150 MHz | CD2Cl2 | 177.2, 171.2, 148.8, 138.8, 137.8, 136.9, 135.1, 128.5, 127.7, 124.8, 123.0, 122.4, 122.2, 121.9, 120.5, 120.1, 117.6, 116.6, 112.2, 87.8, 36.7, 34.6, 33.6, 29.4 | null | [(177.2, None, None), (171.2, None, None), (148.8, None, None), (138.8, None, None), (137.8, None, None), (136.9, None, None), (135.1, None, None), (128.5, None, None), (127.7, None, None), (124.8, None, None), (123.0, None, None), (122.4, None, None), (122.2, None, None), (121.9, None, None), (120.5, None, None), (120... | 24 | 24 | 24 |
10.1021_jacs.9b04142 | O(C)c1ccc2[nH]cc(C3(CCC(=O)Nc4cccc5cccnc45)CCC(=O)O3)c2c1 | 46 | 46 | [0.36397857 0.56406252 0.63240586 0.66562506] | [0.11819637 0.70937501 0.87708339 0.81250007] | 1H NMR | 600 MHz | CD2Cl2 | 9.64 (s, 1H), 8.74 (dd, J = 4.3, 2.1 Hz, 1H), 8.66-8.58 (m, 1H), 8.50 (s, 1H), 8.15 (dd, J = 8.2, 1.9 Hz, 1H), 7.54-7.45 (m, 2H), 7.44 (ddd, J = 8.4, 4.2, 1.7 Hz, 1H), 7.28 (dd, J = 8.8, 1.8 Hz, 1H), 7.18 (s, 1H), 7.11 (d, J = 2.1 Hz, 1H), 6.85 (dt, J = 8.9, 2.1 Hz, 1H), 3.83 (s, 3H), 2.79-2.46 (m, 7H), 2.47-2.38 (m, 1... | null | [('s', [], '1H', 9.64, 9.64), ('dd', ['4.3Hz', '2.1Hz'], '1H', 8.74, 8.74), ('m', [], '1H', 8.66, 8.58), ('s', [], '1H', 8.5, 8.5), ('dd', ['8.2Hz', '1.9Hz'], '1H', 8.15, 8.15), ('m', [], '2H', 7.54, 7.45), ('ddd', ['8.4Hz', '4.2Hz', '1.7Hz'], '1H', 7.44, 7.44), ('dd', ['8.8Hz', '1.8Hz'], '1H', 7.28, 7.28), ('s', [], '... | 23 | 17 | 23 |
10.1021_jacs.9b04142 | O(C)c1ccc2[nH]cc(C3(CCC(=O)Nc4cccc5cccnc45)CCC(=O)O3)c2c1 | 46 | 46 | [0.36397857 0.56406252 0.63240586 0.66562506] | [0.11819637 0.70937501 0.87708339 0.81250007] | 13C NMR | 150 MHz | CD2Cl2 | 177.2, 171.2, 154.8, 148.8, 138.8, 136.9, 135.1, 132.9, 128.5, 127.7, 125.2, 123.1, 122.2, 121.9, 117.1, 116.6, 113.0, 112.9, 102.2, 87.9, 56.4, 36.5, 34.4, 33.6, 29.4 | null | [(177.2, None, None), (171.2, None, None), (154.8, None, None), (148.8, None, None), (138.8, None, None), (136.9, None, None), (135.1, None, None), (132.9, None, None), (128.5, None, None), (127.7, None, None), (125.2, None, None), (123.1, None, None), (122.2, None, None), (121.9, None, None), (117.1, None, None), (116... | 25 | 25 | 25 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)Cc3ccccc3O2)c2ccccc21 | 47 | 47 | [0.38110047 0.23515626 0.6141793 0.32695315] | [0.11764406 0.37539064 0.87708339 0.47773442] | 1H NMR | 400 MHz | CD2Cl2 | 9.66 (s, 1H), 8.76 (dd, J = 4.2, 1.7 Hz, 1H), 8.65 (dd, J = 5.1, 3.9 Hz, 1H), 8.17 (dd, J = 8.3, 1.7 Hz, 1H), 7.66 (dt, J = 8.1, 1.1 Hz, 1H), 7.53-7.47 (m, 2H), 7.45 (dd, J = 8.3, 4.2 Hz, 1H), 7.28 (dt, J = 8.2, 1.0 Hz, 1H), 7.25-7.06 (m, 5H), 6.84 (ddd, J = 8.4, 5.7, 1.3 Hz, 2H), 3.70 (s, 3H), 3.63 (d, J = 15.6 Hz, 1H... | null | [('s', [], '1H', 9.66, 9.66), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.76, 8.76), ('dd', ['5.1Hz', '3.9Hz'], '1H', 8.65, 8.65), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.17, 8.17), ('dt', ['8.1Hz', '1.1Hz'], '1H', 7.66, 7.66), ('m', [], '2H', 7.53, 7.47), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.45, 7.45), ('dt', ['8.2Hz', '1.0Hz'], '1H'... | 25 | 20 | 25 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCC(=O)Nc3cccc4cccnc34)Cc3ccccc3O2)c2ccccc21 | 47 | 47 | [0.38110047 0.23515626 0.6141793 0.32695315] | [0.11764406 0.37539064 0.87708339 0.47773442] | 13C NMR | 100 MHz | CD2Cl2 | 171.7, 159.5, 148.7, 138.8, 138.4, 136.8, 135.3, 128.5, 128.5, 127.8, 127.6, 126.9, 125.7, 125.6, 122.2, 122.2, 121.7, 120.8, 120.4, 119.7, 118.4, 116.5, 110.1, 109.9, 89.7, 43.3, 36.8, 33.8, 33.2 | null | [(171.7, None, None), (159.5, None, None), (148.7, None, None), (138.8, None, None), (138.4, None, None), (136.8, None, None), (135.3, None, None), (128.5, None, None), (128.5, None, None), (127.8, None, None), (127.6, None, None), (126.9, None, None), (125.7, None, None), (125.6, None, None), (122.2, None, None), (122... | 29 | 29 | 29 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCCC(=O)Nc3cccc4cccnc34)CCCO2)c2ccccc21 | 47 | 47 | [0.38883294 0.70937501 0.60755148 0.78984378] | [0.11764406 0.84375007 0.88094957 0.88125001] | 1H NMR | 600 MHz | CD2Cl2 | 9.74 (s, 1H), 8.78 (dd, J = 4.2, 1.7 Hz, 1H), 8.71 (dd, J = 6.3, 2.7 Hz, 1H), 8.18 (dd, J = 8.3, 1.7 Hz, 1H), 7.67 (d, J = 8.0 Hz, 1H), 7.54-7.48 (m, 2H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.27 (d, J = 8.2 Hz, 1H), 7.16 (t, J = 7.6 Hz, 1H), 7.02 (t, J = 7.5 Hz, 1H), 6.99 (s, 1H), 4.01-3.94 (m, 1H), 3.94-3.87 (m, 1H), 3.7... | null | [('s', [], '1H', 9.74, 9.74), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.78, 8.78), ('dd', ['6.3Hz', '2.7Hz'], '1H', 8.71, 8.71), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.18, 8.18), ('d', ['8.0Hz'], '1H', 7.67, 7.67), ('m', [], '2H', 7.54, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('d', ['8.2Hz'], '1H', 7.27, 7.27), ('t',... | 27 | 19 | 27 |
10.1021_jacs.9b04142 | Cn1cc(C2(CCCC(=O)Nc3cccc4cccnc34)CCCO2)c2ccccc21 | 47 | 47 | [0.38883294 0.70937501 0.60755148 0.78984378] | [0.11764406 0.84375007 0.88094957 0.88125001] | 13C NMR | 150 MHz | CD2Cl2 | 172.2, 148.7, 138.9, 138.4, 136.8, 135.4, 128.6, 127.8, 127.0, 126.2, 122.2, 121.7, 121.7, 120.9, 120.2, 119.2, 116.6, 109.8, 85.1, 67.7, 41.0, 38.8, 38.2, 33.1, 26.4, 22.1 | null | [(172.2, None, None), (148.7, None, None), (138.9, None, None), (138.4, None, None), (136.8, None, None), (135.4, None, None), (128.6, None, None), (127.8, None, None), (127.0, None, None), (126.2, None, None), (122.2, None, None), (121.7, None, None), (121.7, None, None), (120.9, None, None), (120.2, None, None), (119... | 26 | 26 | 26 |
10.1021_jacs.9b04142 | O=C(CCCC1(c2c[nH]c3ccccc23)CCCO1)Nc1cccc2cccnc12 | 48 | 48 | [0.38883294 0.3998047 0.60755148 0.47968754] | [0.11764406 0.55546878 0.87818797 0.63750003] | 1H NMR | 600 MHz | CD2Cl2 | 9.74 (s, 1H), 8.78 (dd, J = 4.3, 1.7 Hz, 1H), 8.71 (dd, J = 5.9, 3.2 Hz, 1H), 8.31 (s, 1H), 8.18 (dd, J = 8.4, 1.7 Hz, 1H), 7.69 (d, J = 8.0 Hz, 1H), 7.54-7.48 (m, 2H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.35 (d, J = 8.1 Hz, 1H), 7.16-7.09 (m, 2H), 7.03 (t, J = 7.5 Hz, 1H), 4.01-3.95 (m, 1H), 3.95-3.88 (m, 1H), 2.54-2.41 ... | null | [('s', [], '1H', 9.74, 9.74), ('dd', ['4.3Hz', '1.7Hz'], '1H', 8.78, 8.78), ('dd', ['5.9Hz', '3.2Hz'], '1H', 8.71, 8.71), ('s', [], '1H', 8.31, 8.31), ('dd', ['8.4Hz', '1.7Hz'], '1H', 8.18, 8.18), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('m', [], '2H', 7.54, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('d', ['8.1H... | 25 | 19 | 25 |
10.1021_jacs.9b04142 | O=C(CCCC1(c2c[nH]c3ccccc23)CCCO1)Nc1cccc2cccnc12 | 48 | 48 | [0.38883294 0.3998047 0.60755148 0.47968754] | [0.11764406 0.55546878 0.87818797 0.63750003] | 13C NMR | 150 MHz | CD2Cl2 | 172.3, 148.8, 138.9, 137.7, 136.9, 135.4, 128.6, 127.8, 125.8, 122.3, 122.2, 122.1, 121.7, 121.7, 120.8, 119.7, 116.6, 111.8, 85.1, 67.8, 40.8, 38.7, 38.1, 26.4, 22.0 | null | [(172.3, None, None), (148.8, None, None), (138.9, None, None), (137.7, None, None), (136.9, None, None), (135.4, None, None), (128.6, None, None), (127.8, None, None), (125.8, None, None), (122.3, None, None), (122.2, None, None), (122.1, None, None), (121.7, None, None), (121.7, None, None), (120.8, None, None), (119... | 25 | 25 | 25 |
10.1021_jacs.9b04142 | COc1ccc2[nH]cc(C3(CCCC(=O)Nc4cccc5cccnc45)CCCO3)c2c1 | 49 | 49 | [0.38772829 0.12910157 0.60589451 0.20859375] | [0.11709173 0.28476565 0.87708339 0.36601565] | 1H NMR | 600 MHz | CD2Cl2 | 9.74 (s, 1H), 8.77 (dd, J = 4.2, 1.7 Hz, 1H), 8.71 (dd, J = 5.9, 3.1 Hz, 1H), 8.23 (s, 1H), 8.17 (dd, J = 8.3, 1.7 Hz, 1H), 7.55-7.48 (m, 2H), 7.46 (dd, J = 8.3, 4.2 Hz, 1H), 7.23 (d, J = 8.8 Hz, 1H), 7.14 (d, J = 2.4 Hz, 1H), 7.10 (d, J = 2.5 Hz, 1H), 6.77 (dd, J = 8.8, 2.4 Hz, 1H), 4.01-3.95 (m, 1H), 3.94-3.87 (m, 1H... | null | [('s', [], '1H', 9.74, 9.74), ('dd', ['4.2Hz', '1.7Hz'], '1H', 8.77, 8.77), ('dd', ['5.9Hz', '3.1Hz'], '1H', 8.71, 8.71), ('s', [], '1H', 8.23, 8.23), ('dd', ['8.3Hz', '1.7Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.55, 7.48), ('dd', ['8.3Hz', '4.2Hz'], '1H', 7.46, 7.46), ('d', ['8.8Hz'], '1H', 7.23, 7.23), ('d', ['2.4H... | 27 | 19 | 27 |
10.1021_jacs.9b04142 | COc1ccc2[nH]cc(C3(CCCC(=O)Nc4cccc5cccnc45)CCCO3)c2c1 | 49 | 49 | [0.38772829 0.12910157 0.60589451 0.20859375] | [0.11709173 0.28476565 0.87708339 0.36601565] | 13C NMR | 150 MHz | CD2Cl2 | 172.3, 154.2, 148.7, 138.9, 136.8, 135.4, 132.9, 128.6, 127.8, 126.2, 123.0, 122.2, 121.7, 121.3, 116.6, 112.3, 112.1, 103.0, 85.1, 67.7, 56.3, 40.5, 38.7, 37.9, 26.3, 22.0 | null | [(172.3, None, None), (154.2, None, None), (148.7, None, None), (138.9, None, None), (136.8, None, None), (135.4, None, None), (132.9, None, None), (128.6, None, None), (127.8, None, None), (126.2, None, None), (123.0, None, None), (122.2, None, None), (121.7, None, None), (121.3, None, None), (116.6, None, None), (112... | 26 | 26 | 26 |
10.1039_c5cc04295j | COc1ccc(C(=O)/C=C/c2ccccc2)cc1 | 2 | 2 | [0.15574679 0.11894532 0.37589288 0.1794922 ] | [0.15146272 0.22148439 0.85128682 0.29414063] | 1H NMR | 500 MHz | not_known | 8.05-8.03 (t, J = 2.3 Hz, 2H), 7.80 (d, J = 48.7 Hz, 1H), 7.65-7.56 (m, 2H), 7.48 (d, J = 48.7 Hz, 1H), 7.40-7.43 (m, 3H), 6.98 (dd, J = 1.7, 5.2 Hz, 2H), 3.90 (s, 3H) | (E)-4-Methyl-1-phenylpent-2-en-1-one (1l) | [('t', ['2.3Hz'], '2H', 8.05, 8.03), ('d', ['48.7Hz'], '1H', 7.8, 7.8), ('m', [], '2H', 7.65, 7.56), ('d', ['48.7Hz'], '1H', 7.48, 7.48), ('m', [], '3H', 7.43, 7.4), ('dd', ['1.7Hz', '5.2Hz'], '2H', 6.98, 6.98), ('s', [], '3H', 3.9, 3.9)] | 14 | 8 | 14 |
10.1039_c5cc04295j | COc1ccc(C(=O)/C=C/c2ccccc2)cc1 | 2 | 2 | [0.15574679 0.11894532 0.37589288 0.1794922 ] | [0.15146272 0.22148439 0.85128682 0.29414063] | 13C NMR | 125 MHz | not_known | 199.6, 154.0, 153.5, 150.5, 147.3, 141.1, 138.8, 129.9, 38.1, 25.6, 22.7 | (E)-4-Methyl-1-phenylpent-2-en-1-one (1l) | [(199.6, None, None), (154.0, None, None), (153.5, None, None), (150.5, None, None), (147.3, None, None), (141.1, None, None), (138.8, None, None), (129.9, None, None), (38.1, None, None), (25.6, None, None), (22.7, None, None)] | 16 | 12 | 11 |
10.1039_c5cc04295j | CC(C)/C=C/C(=O)c1ccccc1 | 2 | 2 | [0.15422663 0.41914063 0.30403101 0.47539065] | [0.15201551 0.49296878 0.3482537 0.50703129] | 1H NMR | 500 MHz | not_known | 7.89 (d, J = 7.6 Hz, 2H), 7.52-7.42 (m, 3H), 7.04 (dd, J = 6.4, 9.2 Hz, 1H), 6.79 (dd, J = 6.4, 9.2 Hz, 1H), 2.56-2.54 (m, 1H), 1.11 (d, J = 6.9 Hz, 6H) | none | [('d', ['7.6Hz'], '2H', 7.89, 7.89), ('m', [], '3H', 7.52, 7.42), ('dd', ['6.4Hz', '9.2Hz'], '1H', 7.04, 7.04), ('dd', ['6.4Hz', '9.2Hz'], '1H', 6.79, 6.79), ('m', [], '1H', 2.56, 2.54), ('d', ['6.9Hz'], '6H', 1.11, 1.11)] | 14 | 7 | 14 |
10.1039_c5cc04295j | CC(C)/C=C/C(=O)c1ccccc1 | 2 | 2 | [0.15422663 0.41914063 0.30403101 0.47539065] | [0.15201551 0.49296878 0.3482537 0.50703129] | 13C NMR | 125 MHz | not_known | 191.3, 156.0, 138.1, 132.5, 128.5, 123.1, 31.5, 21.4 | Ethyl (E)-3-phenylbut-2-enoate (1n) | [(191.3, None, None), (156.0, None, None), (138.1, None, None), (132.5, None, None), (128.5, None, None), (123.1, None, None), (31.5, None, None), (21.4, None, None)] | 12 | 9 | 8 |
10.1039_c5cc04295j | CCOC(=O)/C=C(\C)c1ccccc1 | 2 | 2 | [0.1553322 0.68828128 0.30596575 0.74453126] | [0.1517391 0.76132818 0.3479773 0.7761719 ] | 1H NMR | 500 MHz | not_known | 7.38-7.15 (m, 5H), 5.90-5.88 (m, 1H), 4.01-3.96 (m, 2H), 2.16 (s, 3H), 1.06 (t, J = 7.3 Hz, 3H) | (2E,4E)-1-phenylhexa-2,4-dien-1-one (1r) | [('m', [], '5H', 7.38, 7.15), ('m', [], '1H', 5.9, 5.88), ('m', [], '2H', 4.01, 3.96), ('s', [], '3H', 2.16, 2.16), ('t', ['7.3Hz'], '3H', 1.06, 1.06)] | 14 | 7 | 14 |
10.1039_c5cc04295j | CCOC(=O)/C=C(\C)c1ccccc1 | 2 | 2 | [0.1553322 0.68828128 0.30596575 0.74453126] | [0.1517391 0.76132818 0.3479773 0.7761719 ] | 13C NMR | 125 MHz | not_known | 169.9, 154.3, 138.2, 128.0, 127.5, 126.4, 119.2, 59.5, 26.5, 14.1 | (2E,4E)-1-phenylhexa-2,4-dien-1-one (1r) | [(169.9, None, None), (154.3, None, None), (138.2, None, None), (128.0, None, None), (127.5, None, None), (126.4, None, None), (119.2, None, None), (59.5, None, None), (26.5, None, None), (14.1, None, None)] | 12 | 10 | 10 |
10.1039_c5cc04295j | C/C=C/C=C/C(=O)c1ccccc1 | 3 | 3 | [0.15367385 0.12304688 0.33830359 0.17988282] | [0.15201551 0.22187501 0.84962845 0.26640626] | 1H NMR | 500 MHz | not_known | 7.96-7.88 (m, 2H), 7.59-7.35 (m, 4H), 6.86 (d, J = 14.6 Hz, 1H), 6.38-6.20 (m, 2H), 1.89 (d, J = 6.0 Hz, 3H) | (2E,4E)-1-phenylocta-2,4-dien-1-one (1s) | [('m', [], '2H', 7.96, 7.88), ('m', [], '4H', 7.59, 7.35), ('d', ['14.6Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 6.38, 6.2), ('d', ['6.0Hz'], '3H', 1.89, 1.89)] | 12 | 8 | 12 |
10.1039_c5cc04295j | C/C=C/C=C/C(=O)c1ccccc1 | 3 | 3 | [0.15367385 0.12304688 0.33830359 0.17988282] | [0.15201551 0.22187501 0.84962845 0.26640626] | 13C NMR | 125 MHz | not_known | 193.2, 145.7, 141.1, 138.5, 132.6, 130.7, 128.6, 123.6, 18.9 | (2E,4E)-1-phenylocta-2,4-dien-1-one (1s) | [(193.2, None, None), (145.7, None, None), (141.1, None, None), (138.5, None, None), (132.6, None, None), (130.7, None, None), (128.6, None, None), (123.6, None, None), (18.9, None, None)] | 12 | 10 | 9 |
10.1039_c5cc04295j | CCC/C=C/C=C/C(=O)c1ccccc1 | 3 | 3 | [0.16279478 0.3916016 0.37451092 0.44921879] | [0.15146272 0.49062501 0.85128682 0.56250004] | 1H NMR | 500 MHz | not_known | 7.96-7.88 (m, 2H), 7.59-7.35 (m, 4H), 6.86 (d, J = 14.6 Hz, 1H), 6.38-6.20 (m, 2H), 2.22-2.15 (m, 2H), 1.46-1.39 (m, 2H), 0.91 (t, J = 7.5 Hz, 3H) | none | [('m', [], '2H', 7.96, 7.88), ('m', [], '4H', 7.59, 7.35), ('d', ['14.6Hz'], '1H', 6.86, 6.86), ('m', [], '2H', 6.38, 6.2), ('m', [], '2H', 2.22, 2.15), ('m', [], '2H', 1.46, 1.39), ('t', ['7.5Hz'], '3H', 0.91, 0.91)] | 16 | 10 | 16 |
10.1039_c5cc04295j | CCC/C=C/C=C/C(=O)c1ccccc1 | 3 | 3 | [0.16279478 0.3916016 0.37451092 0.44921879] | [0.15146272 0.49062501 0.85128682 0.56250004] | 13C NMR | 125 MHz | not_known | 194.6, 145.5, 141.1, 138.5, 133.2, 131.1, 128.9, 124.1, 36.2, 23.4, 14.0 | none | [(194.6, None, None), (145.5, None, None), (141.1, None, None), (138.5, None, None), (133.2, None, None), (131.1, None, None), (128.9, None, None), (124.1, None, None), (36.2, None, None), (23.4, None, None), (14.0, None, None)] | 14 | 12 | 11 |
10.1039_c5cc04295j | CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C | 3 | 3 | [0.15367385 0.68750007 0.30237265 0.72421881] | [0.15104812 0.76796876 0.52901396 0.84140631] | 1H NMR | 500 MHz | not_known | 1.26 (s, 24H) | none | [('s', [], '24H', 1.26, 1.26)] | 24 | 1 | 24 |
10.1039_c5cc04295j | CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C | 3 | 3 | [0.15367385 0.68750007 0.30237265 0.72421881] | [0.15104812 0.76796876 0.52901396 0.84140631] | 13C NMR | 125 MHz | not_known | 83.5, 25.0 | none | [(83.5, None, None), (25.0, None, None)] | 12 | 2 | 2 |
10.1039_c5cc04295j | CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C | 3 | 3 | [0.15367385 0.68750007 0.30237265 0.72421881] | [0.15104812 0.76796876 0.52901396 0.84140631] | 11B NMR | 160 MHz | not_known | 30.6 | reference value from literature | [(30.6, None, None)] | 2 | 1 | 1 |
10.1039_c5cc04295j | O=C(C[C@@H](O)c1ccccc1)c1ccccc1 | 5 | 5 | [0.15450302 0.42812501 0.32503677 0.48437504] | [0.15201551 0.50156252 0.36207329 0.51562504] | 1H NMR | 600 MHz | not_known | 7.96 (d, J = 7.2 Hz, 2H), 7.61-7.58 (m, 1H), 7.51-7.41 (m, 4H), 7.39 (m, 2H), 7.34-7.27 (m, 1H), 5.35 (t, J = 5.4 Hz, 1H), 3.63 (s, 1H), 3.38 (d, J = 5.4 Hz, 2H) | none | [('d', ['7.2Hz'], '2H', 7.96, 7.96), ('m', [], '1H', 7.61, 7.58), ('m', [], '4H', 7.51, 7.41), ('m', [], '2H', 7.39, 7.39), ('m', [], '1H', 7.34, 7.27), ('t', ['5.4Hz'], '1H', 5.35, 5.35), ('s', [], '1H', 3.63, 3.63), ('d', ['5.4Hz'], '2H', 3.38, 3.38)] | 14 | 9 | 14 |
10.1039_c5cc04295j | O=C(C[C@@H](O)c1ccccc1)c1ccccc1 | 5 | 5 | [0.15450302 0.42812501 0.32503677 0.48437504] | [0.15201551 0.50156252 0.36207329 0.51562504] | 13C NMR | 150 MHz | not_known | 200.1, 142.9, 136.5, 133.6, 128.7, 128.5, 128.1, 127.6, 125.7, 70.0, 47.4 | none | [(200.1, None, None), (142.9, None, None), (136.5, None, None), (133.6, None, None), (128.7, None, None), (128.5, None, None), (128.1, None, None), (127.6, None, None), (125.7, None, None), (70.0, None, None), (47.4, None, None)] | 15 | 11 | 11 |
10.1039_c5cc04295j | COc1ccc(C(=O)C[C@@H](O)c2ccccc2)cc1 | 6 | 6 | [0.15491761 0.3699219 0.37920958 0.4324219 ] | [0.15187731 0.44609378 0.36207329 0.46171878] | 1H NMR | 600 MHz | not_known | 7.95 (d, J = 8.7 Hz, 2H), 7.45 (d, J = 7.2 Hz, 2H), 7.38 (t, J = 7.5 Hz, 2H), 7.33-7.24 (m, 1H), 6.94 (d, J = 8.8 Hz, 2H), 5.34-5.31 (m, 1H), 3.87 (s, 3H), 3.75 (s, 1H), 3.33-3.30 (m, 2H) | none | [('d', ['8.7Hz'], '2H', 7.95, 7.95), ('d', ['7.2Hz'], '2H', 7.45, 7.45), ('t', ['7.5Hz'], '2H', 7.38, 7.38), ('m', [], '1H', 7.33, 7.24), ('d', ['8.8Hz'], '2H', 6.94, 6.94), ('m', [], '1H', 5.34, 5.31), ('s', [], '3H', 3.87, 3.87), ('s', [], '1H', 3.75, 3.75), ('m', [], '2H', 3.33, 3.3)] | 16 | 9 | 16 |
10.1039_c5cc04295j | COc1ccc(C(=O)C[C@@H](O)c2ccccc2)cc1 | 6 | 6 | [0.15491761 0.3699219 0.37920958 0.4324219 ] | [0.15187731 0.44609378 0.36207329 0.46171878] | 13C NMR | 150 MHz | not_known | 198.7, 163.9, 143.0, 130.5, 129.6, 128.5, 127.6, 125.7, 113.8, 70.1, 55.5, 46.9 | none | [(198.7, None, None), (163.9, None, None), (143.0, None, None), (130.5, None, None), (129.6, None, None), (128.5, None, None), (127.6, None, None), (125.7, None, None), (113.8, None, None), (70.1, None, None), (55.5, None, None), (46.9, None, None)] | 16 | 12 | 12 |
10.1039_c5cc04295j | COc1ccc([C@H](O)CC(=O)c2ccccc2)cc1 | 6 | 7 | [0.15450302 0.75000007 0.3783804 0.81250007] | [0.15146272 0.09160156 0.85128682 0.16445314] | 1H NMR | 600 MHz | not_known | 7.96 (d, J = 7.6 Hz, 2H), 7.60-7.56 (m, 1H), 7.47 (t, J = 7.2 Hz, 2H), 7.37-7.35 (m, 2H), 6.92-6.90 (m, 2H), 5.29 (m, 1H), 3.81 (s, 3H), 3.54 (s, 1H), 3.37-3.35 (m, 2H) | none | [('d', ['7.6Hz'], '2H', 7.96, 7.96), ('m', [], '1H', 7.6, 7.56), ('t', ['7.2Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 7.37, 7.35), ('m', [], '2H', 6.92, 6.9), ('m', [], '1H', 5.29, 5.29), ('s', [], '3H', 3.81, 3.81), ('s', [], '1H', 3.54, 3.54), ('m', [], '2H', 3.37, 3.35)] | 16 | 9 | 16 |
10.1039_c5cc04295j | COc1ccc([C@H](O)CC(=O)c2ccccc2)cc1 | 6 | 7 | [0.15450302 0.75000007 0.3783804 0.81250007] | [0.15146272 0.09160156 0.85128682 0.16445314] | 13C NMR | 150 MHz | not_known | 200.2, 159.1, 136.6, 135.1, 133.6, 128.7, 128.1, 127.0, 113.9, 69.7, 55.3, 47.3 | none | [(200.2, None, None), (159.1, None, None), (136.6, None, None), (135.1, None, None), (133.6, None, None), (128.7, None, None), (128.1, None, None), (127.0, None, None), (113.9, None, None), (69.7, None, None), (55.3, None, None), (47.3, None, None)] | 16 | 12 | 12 |
10.1039_c5cc04295j | O=C(C[C@@H](O)c1ccc(Cl)cc1)c1ccccc1 | 7 | 7 | [0.15477942 0.37070315 0.35930937 0.43320315] | [0.15090994 0.47109376 0.85239237 0.57109378] | 1H NMR | 600 MHz | not_known | 7.96 (d, J = 7.2 Hz, 2H), 7.60 (t, J = 7.5 Hz, 1H), 7.48 (t, J = 7.5 Hz, 2H), 7.39-7.34 (m, 4H), 5.33 (m, 1H), 3.65 (s, 1H), 3.35 (t, J = 5.8 Hz, 2H) | none | [('d', ['7.2Hz'], '2H', 7.96, 7.96), ('t', ['7.5Hz'], '1H', 7.6, 7.6), ('t', ['7.5Hz'], '2H', 7.48, 7.48), ('m', [], '4H', 7.39, 7.34), ('m', [], '1H', 5.33, 5.33), ('s', [], '1H', 3.65, 3.65), ('t', ['5.8Hz'], '2H', 3.35, 3.35)] | 13 | 8 | 13 |
10.1039_c5cc04295j | O=C(C[C@@H](O)c1ccc(Cl)cc1)c1ccccc1 | 7 | 7 | [0.15477942 0.37070315 0.35930937 0.43320315] | [0.15090994 0.47109376 0.85239237 0.57109378] | 13C NMR | 150 MHz | not_known | 199.9, 141.4, 136.4, 133.8, 133.3, 128.72, 128.65, 128.1, 127.1, 69.4, 47.2 | none | [(199.9, None, None), (141.4, None, None), (136.4, None, None), (133.8, None, None), (133.3, None, None), (128.72, None, None), (128.65, None, None), (128.1, None, None), (127.1, None, None), (69.4, None, None), (47.2, None, None)] | 15 | 11 | 11 |
10.1039_c5cc04295j | Cc1ccc(C(=O)C[C@@H](O)c2ccc(F)cc2)cc1 | 7 | 7 | [0.15353565 0.71328126 0.3747873 0.77578126] | [0.15215369 0.78281256 0.36207329 0.79843756] | 1H NMR | 600 MHz | not_known | 7.85 (d, J = 8.2 Hz, 2H), 7.42-7.40 (m, 2H), 7.27-7.26 (m, 2H), 7.06 (t, J = 8.7 Hz, 2H), 5.32 (d, J = 8.9 Hz, 1H), 3.72 (d, J = 2.8 Hz, 1H), 3.36-3.27 (m, 2H), 2.42 (s, 3H) | none | [('d', ['8.2Hz'], '2H', 7.85, 7.85), ('m', [], '2H', 7.42, 7.4), ('m', [], '2H', 7.27, 7.26), ('t', ['8.7Hz'], '2H', 7.06, 7.06), ('d', ['8.9Hz'], '1H', 5.32, 5.32), ('d', ['2.8Hz'], '1H', 3.72, 3.72), ('m', [], '2H', 3.36, 3.27), ('s', [], '3H', 2.42, 2.42)] | 15 | 8 | 15 |
10.1039_c5cc04295j | Cc1ccc(C(=O)C[C@@H](O)c2ccc(F)cc2)cc1 | 7 | 7 | [0.15353565 0.71328126 0.3747873 0.77578126] | [0.15215369 0.78281256 0.36207329 0.79843756] | 13C NMR | 150 MHz | not_known | 199.8, 163.0, 161.4, 144.7, 138.74, 138.72, 134.0, 129.4, 128.3, 127.45, 127.40, 115.4, 115.3, 69.5, 47.1, 21.7 | none | [(199.8, None, None), (163.0, None, None), (161.4, None, None), (144.7, None, None), (138.74, None, None), (138.72, None, None), (134.0, None, None), (129.4, None, None), (128.3, None, None), (127.45, None, None), (127.4, None, None), (115.4, None, None), (115.3, None, None), (69.5, None, None), (47.1, None, None), (21... | 16 | 12 | 16 |
10.1039_c5cc04295j | O=C(C[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)cc1 | 8 | 8 | [0.15477942 0.32851564 0.38363186 0.39257816] | [0.15146272 0.3998047 0.36207329 0.41406254] | 1H NMR | 600 MHz | not_known | 7.99-7.96 (m, 2H), 7.38-7.36 (m, 4H), 7.14 (t, J = 8.7 Hz, 2H), 5.32 (t, J = 6.0 Hz, 1H), 3.59 (br, 1H), 3.31 (d, J = 6.8 Hz, 2H) | none | [('m', [], '2H', 7.99, 7.96), ('m', [], '4H', 7.38, 7.36), ('t', ['8.7Hz'], '2H', 7.14, 7.14), ('t', ['6.0Hz'], '1H', 5.32, 5.32), ('br', [], '1H', 3.59, 3.59), ('d', ['6.8Hz'], '2H', 3.31, 3.31)] | 12 | 7 | 12 |
10.1039_c5cc04295j | O=C(C[C@@H](O)c1ccc(Cl)cc1)c1ccc(F)cc1 | 8 | 8 | [0.15477942 0.32851564 0.38363186 0.39257816] | [0.15146272 0.3998047 0.36207329 0.41406254] | 13C NMR | 150 MHz | not_known | 198.2, 167.1, 165.1, 141.3, 133.4, 132.9, 130.9, 130.8, 128.7, 127.1, 116.0, 115.8, 69.4, 47.2 | none | [(198.2, None, None), (167.1, None, None), (165.1, None, None), (141.3, None, None), (133.4, None, None), (132.9, None, None), (130.9, None, None), (130.8, None, None), (128.7, None, None), (127.1, None, None), (116.0, None, None), (115.8, None, None), (69.4, None, None), (47.2, None, None)] | 15 | 11 | 14 |
10.1039_c5cc04295j | CC(=O)C[C@@H](O)c1ccccc1 | 8 | 8 | [0.15395024 0.70703132 0.28109049 0.76328131] | [0.15090994 0.80625006 0.85018126 0.85156257] | 1H NMR | 600 MHz | not_known | 7.35-7.33 (m, 4H), 7.30-7.26 (m, 1H), 5.17-5.15 (m, 1H), 3.28 (s, 1H), 2.91-2.80 (m, 2H), 2.20 (s, 3H) | none | [('m', [], '4H', 7.35, 7.33), ('m', [], '1H', 7.3, 7.26), ('m', [], '1H', 5.17, 5.15), ('s', [], '1H', 3.28, 3.28), ('m', [], '2H', 2.91, 2.8), ('s', [], '3H', 2.2, 2.2)] | 12 | 7 | 12 |
10.1039_c5cc04295j | CC(=O)C[C@@H](O)c1ccccc1 | 8 | 8 | [0.15395024 0.70703132 0.28109049 0.76328131] | [0.15090994 0.80625006 0.85018126 0.85156257] | 13C NMR | 150 MHz | not_known | 209.1, 142.7, 128.5, 127.7, 125.6, 69.8, 52.0, 30.8 | none | [(209.1, None, None), (142.7, None, None), (128.5, None, None), (127.7, None, None), (125.6, None, None), (69.8, None, None), (52.0, None, None), (30.8, None, None)] | 10 | 8 | 8 |
10.1039_c5cc04295j | COc1ccc([C@H](O)CC(C)=O)cc1 | 9 | 9 | [0.15422663 0.23164063 0.33388133 0.29414063] | [0.15090994 0.33203125 0.84686454 0.48906253] | 1H NMR | 600 MHz | not_known | 7.28 (d, J = 8.6 Hz, 2H), 6.88 (d, J = 8.8 Hz, 2H), 5.11-5.09 (m, 1H), 3.79 (s, 3H), 2.90-2.86 (m, 1H), 2.80-2.76 (m, 1H), 2.19 (s, 3H) | none | [('d', ['8.6Hz'], '2H', 7.28, 7.28), ('d', ['8.8Hz'], '2H', 6.88, 6.88), ('m', [], '1H', 5.11, 5.09), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 2.9, 2.86), ('m', [], '1H', 2.8, 2.76), ('s', [], '3H', 2.19, 2.19)] | 14 | 7 | 13 |
10.1039_c5cc04295j | COc1ccc([C@H](O)CC(C)=O)cc1 | 9 | 9 | [0.15422663 0.23164063 0.33388133 0.29414063] | [0.15090994 0.33203125 0.84686454 0.48906253] | 13C NMR | 150 MHz | not_known | 209.2, 159.1, 134.9, 126.9, 113.9, 69.5, 55.3, 51.9, 30.8 | none | [(209.2, None, None), (159.1, None, None), (134.9, None, None), (126.9, None, None), (113.9, None, None), (69.5, None, None), (55.3, None, None), (51.9, None, None), (30.8, None, None)] | 11 | 9 | 9 |
10.1039_c5cc04295j | CC(=O)C[C@@H](O)c1ccc(Cl)cc1 | 9 | 9 | [0.15367385 0.55507814 0.31481028 0.61914062] | [0.15090994 0.65664064 0.84962845 0.70195315] | 1H NMR | 600 MHz | not_known | 7.31-7.25 (m, 4H), 5.12-5.10 (m, 1H), 3.40 (s, 1H), 2.82-2.79 (m, 2H), 2.18 (s, 3H) | none | [('m', [], '4H', 7.31, 7.25), ('m', [], '1H', 5.12, 5.1), ('s', [], '1H', 3.4, 3.4), ('m', [], '2H', 2.82, 2.79), ('s', [], '3H', 2.18, 2.18)] | 11 | 6 | 11 |
10.1039_c5cc04295j | CC(=O)C[C@@H](O)c1ccc(Cl)cc1 | 9 | 9 | [0.15367385 0.55507814 0.31481028 0.61914062] | [0.15090994 0.65664064 0.84962845 0.70195315] | 13C NMR | 150 MHz | not_known | 208.9, 141.2, 133.3, 128.6, 127.0, 69.1, 51.8, 30.7 | none | [(208.9, None, None), (141.2, None, None), (133.3, None, None), (128.6, None, None), (127.0, None, None), (69.1, None, None), (51.8, None, None), (30.7, None, None)] | 10 | 8 | 8 |
10.1039_c5cc04295j | CC(C)[C@H](O)CC(=O)c1ccccc1 | 10 | 10 | [0.15422663 0.44648438 0.30237265 0.50195316] | [0.15146272 0.54492191 0.85128682 0.61835942] | 1H NMR | 600 MHz | not_known | 7.97 (d, J = 7.7 Hz, 2H), 7.59-7.57 (m, 1H), 7.48 (t, J = 7.7 Hz, 2H), 4.06-3.98 (m, 1H), 3.19-3.16 (m, 1H), 3.04 (dd, J = 9.6, 7.9 Hz, 1H), 1.84-1.78 (m, 1H), 1.02-0.99 (m, 6H) | none | [('d', ['7.7Hz'], '2H', 7.97, 7.97), ('m', [], '1H', 7.59, 7.57), ('t', ['7.7Hz'], '2H', 7.48, 7.48), ('m', [], '1H', 4.06, 3.98), ('m', [], '1H', 3.19, 3.16), ('dd', ['9.6Hz', '7.9Hz'], '1H', 3.04, 3.04), ('m', [], '1H', 1.84, 1.78), ('m', [], '6H', 1.02, 0.99)] | 16 | 8 | 15 |
10.1039_c5cc04295j | CC(C)[C@H](O)CC(=O)c1ccccc1 | 10 | 10 | [0.15422663 0.44648438 0.30237265 0.50195316] | [0.15146272 0.54492191 0.85128682 0.61835942] | 13C NMR | 150 MHz | not_known | 201.3, 136.9, 133.5, 128.7, 128.1, 41.9, 33.1, 18.5, 17.9 | none | [(201.3, None, None), (136.9, None, None), (133.5, None, None), (128.7, None, None), (128.1, None, None), (41.9, None, None), (33.1, None, None), (18.5, None, None), (17.9, None, None)] | 12 | 9 | 9 |
10.1039_c5cc04295j | O(C(=O)C[C@@H](O)c1ccccc1)CC | 10 | 11 | [0.15477942 0.79921876 0.30375461 0.85546882] | [0.15035715 0.09121094 0.85405073 0.24843751] | 1H NMR | 600 MHz | not_known | 1.25 (t, J = 7.2 Hz, 3H), 2.68-2.77 (m, 2H), 3.23 (d, J = 3.4 Hz, 1H), 4.17 (q, J = 7.1 Hz, 2H), 5.11-5.14 (m, 1H), 7.25-7.38 (m, 5H) | none | [('t', ['7.2Hz'], '3H', 1.25, 1.25), ('m', [], '2H', 2.77, 2.68), ('d', ['3.4Hz'], '1H', 3.23, 3.23), ('q', ['7.1Hz'], '2H', 4.17, 4.17), ('m', [], '1H', 5.14, 5.11), ('m', [], '5H', 7.38, 7.25)] | 14 | 8 | 14 |
10.1039_c5cc04295j | O(C(=O)C[C@@H](O)c1ccccc1)CC | 10 | 11 | [0.15477942 0.79921876 0.30375461 0.85546882] | [0.15035715 0.09121094 0.85405073 0.24843751] | 13C NMR | 150 MHz | not_known | 14.1, 43.3, 60.9, 70.3, 125.7, 127.8, 128.6, 142.5, 172.4 | none | [(14.1, None, None), (43.3, None, None), (60.9, None, None), (70.3, None, None), (125.7, None, None), (127.8, None, None), (128.6, None, None), (142.5, None, None), (172.4, None, None)] | 11 | 9 | 9 |
10.1039_c5cc04295j | O(C(=O)C[C@](C)(O)c1ccccc1)CC | 11 | 11 | [0.1553322 0.31757813 0.30347821 0.37382815] | [0.15256829 0.41835939 0.85018126 0.46132814] | 1H NMR | 600 MHz | not_known | 1.22 (t, J = 7.1 Hz, 3H), 1.64 (s, 3H), 2.82 (d, J = 16.0 Hz, 1H), 3.00 (d, J = 15.0 Hz, 1H), 4.13 (q, J = 7.1 Hz, 2H), 7.21-7.36 (m, 5H) | none | [('t', ['7.1Hz'], '3H', 1.22, 1.22), ('s', [], '3H', 1.64, 1.64), ('d', ['16.0Hz'], '1H', 2.82, 2.82), ('d', ['15.0Hz'], '1H', 3.0, 3.0), ('q', ['7.1Hz'], '2H', 4.13, 4.13), ('m', [], '5H', 7.36, 7.21)] | 16 | 8 | 15 |
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