Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(Oc3ccccc3)cc12 | 7 | 7 | [0.11626326 0.31757813 0.20988141 0.44570314] | [0.11488246 0.34257815 0.88150191 0.55156253] | 1H NMR | 400 MHz | DMSO-d6 | 11.76 (s, 1H), 8.51 (d, J = 8.9 Hz, 1H), 8.30 (d, J = 8.1 Hz, 1H), 7.66 (d, J = 2.8 Hz, 1H), 7.55 (dd, J = 8.8, 2.8 Hz, 1H), 7.46 (q, J = 8.9, 8.4 Hz, 3H), 7.35 (d, J = 8.1 Hz, 1H), 7.24 (td, J = 7.5, 2.8 Hz, 2H), 7.16 (d, J = 8.0 Hz, 2H) | null | [('s', [], '1H', 11.76, 11.76), ('d', ['8.9Hz'], '1H', 8.51, 8.51), ('d', ['8.1Hz'], '1H', 8.3, 8.3), ('d', ['2.8Hz'], '1H', 7.66, 7.66), ('dd', ['8.8Hz', '2.8Hz'], '1H', 7.55, 7.55), ('q', ['8.9Hz', '8.4Hz'], '3H', 7.46, 7.46), ('d', ['8.1Hz'], '1H', 7.35, 7.35), ('td', ['7.5Hz', '2.8Hz'], '2H', 7.24, 7.24), ('d', ['8... | 13 | 11 | 13 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(Oc3ccccc3)cc12 | 7 | 7 | [0.11626326 0.31757813 0.20988141 0.44570314] | [0.11488246 0.34257815 0.88150191 0.55156253] | 13C NMR | 151 MHz | DMSO-d6 | 160.7, 157.6, 156.0, 136.3, 130.8, 130.0, 129.4, 127.6, 125.7, 125.0, 124.2, 123.4, 122.9, 120.3, 117.9, 116.6, 114.2 | null | [(160.7, None, None), (157.6, None, None), (156.0, None, None), (136.3, None, None), (130.8, None, None), (130.0, None, None), (129.4, None, None), (127.6, None, None), (125.7, None, None), (125.0, None, None), (124.2, None, None), (123.4, None, None), (122.9, None, None), (120.3, None, None), (117.9, None, None), (116... | 19 | 17 | 17 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(F)cc12 | 7 | 7 | [0.11626326 0.56718753 0.20988141 0.69140632] | [0.11653942 0.59296879 0.88094957 0.83046876] | 1H NMR | 400 MHz | DMSO-d6 | 11.82 (s, 1H), 8.53 (dd, J = 9.0, 5.1 Hz, 1H), 8.38-8.23 (m, 1H), 7.94 (dd, J = 9.3, 2.9 Hz, 1H), 7.68 (td, J = 8.7, 3.0 Hz, 1H), 7.54-7.41 (m, 1H), 7.35 (dd, J = 8.2, 1.3 Hz, 1H), 7.28-7.17 (m, 1H) | null | [('s', [], '1H', 11.82, 11.82), ('dd', ['9.0Hz', '5.1Hz'], '1H', 8.53, 8.53), ('m', [], '1H', 8.38, 8.23), ('dd', ['9.3Hz', '2.9Hz'], '1H', 7.94, 7.94), ('td', ['8.7Hz', '3.0Hz'], '1H', 7.68, 7.68), ('m', [], '1H', 7.54, 7.41), ('dd', ['8.2Hz', '1.3Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.17)] | 8 | 8 | 8 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(F)cc12 | 7 | 7 | [0.11626326 0.56718753 0.20988141 0.69140632] | [0.11653942 0.59296879 0.88094957 0.83046876] | 13C NMR | 151 MHz | DMSO-d6 | 162.0 (d, J = 246.3 Hz), 160.4 (d, J = 2.9 Hz), 136.5, 131.5 (d, J = 2.4 Hz), 129.9, 128.1 (d, J = 7.5 Hz), 126.2 (d, J = 8.1 Hz), 123.7, 122.9, 121.4 (d, J = 23.0 Hz), 117.5, 116.6, 112.9 (d, J = 22.5 Hz) | null | [(162.0, 'd', 246.3), (160.4, 'd', 2.9), (136.5, None, None), (131.5, 'd', 2.4), (129.9, None, None), (128.1, 'd', 7.5), (126.2, 'd', 8.1), (123.7, None, None), (122.9, None, None), (121.4, 'd', 23.0), (117.5, None, None), (116.6, None, None), (112.9, 'd', 22.5)] | 13 | 13 | 13 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(F)cc12 | 7 | 7 | [0.11626326 0.56718753 0.20988141 0.69140632] | [0.11653942 0.59296879 0.88094957 0.83046876] | 19F NMR | 376 MHz | DMSO-d6 | -112.6 | null | [(-112.6, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(Cl)cc12 | 8 | 8 | [0.11598709 0.09550781 0.20988141 0.20605471] | [0.1372514 0.12031251 0.88094957 0.30156251] | 1H NMR | 400 MHz | DMSO-d6 | 11.84 (s, 1H), 8.48 (d, J = 8.7 Hz, 1H), 8.32 (d, J = 8.1 Hz, 1H), 8.21 (d, J = 2.4 Hz, 1H), 7.83 (dd, J = 8.7, 2.4 Hz, 1H), 7.53-7.44 (m, 1H), 7.35 (d, J = 8.1 Hz, 1H), 7.29-7.17 (m, 1H) | null | [('s', [], '1H', 11.84, 11.84), ('d', ['8.7Hz'], '1H', 8.48, 8.48), ('d', ['8.1Hz'], '1H', 8.32, 8.32), ('d', ['2.4Hz'], '1H', 8.21, 8.21), ('dd', ['8.7Hz', '2.4Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.53, 7.44), ('d', ['8.1Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.29, 7.17)] | 8 | 8 | 8 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(Cl)cc12 | 8 | 8 | [0.11598709 0.09550781 0.20988141 0.20605471] | [0.1372514 0.12031251 0.88094957 0.30156251] | 13C NMR | 151 MHz | DMSO-d6 | 160.1, 136.9, 133.5, 133.2, 133.1, 130.4, 127.6, 127.0, 125.6, 123.9, 123.0, 117.3, 116.7 | null | [(160.1, None, None), (136.9, None, None), (133.5, None, None), (133.2, None, None), (133.1, None, None), (130.4, None, None), (127.6, None, None), (127.0, None, None), (125.6, None, None), (123.9, None, None), (123.0, None, None), (117.3, None, None), (116.7, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(C(F)(F)F)cc12 | 8 | 8 | [0.11598709 0.34550784 0.21015757 0.45937501] | [0.11930102 0.37050783 0.88150191 0.57968752] | 1H NMR | 400 MHz | DMSO-d6 | 11.95 (s, 1H), 8.70 (d, J = 8.5 Hz, 1H), 8.53 (s, 1H), 8.42 (d, J = 8.1 Hz, 1H), 8.17-8.01 (m, 1H), 7.56 (t, J = 7.7 Hz, 1H), 7.38 (d, J = 8.2 Hz, 1H), 7.29 (t, J = 7.7 Hz, 1H) | null | [('s', [], '1H', 11.95, 11.95), ('d', ['8.5Hz'], '1H', 8.7, 8.7), ('s', [], '1H', 8.53, 8.53), ('d', ['8.1Hz'], '1H', 8.42, 8.42), ('m', [], '1H', 8.17, 8.01), ('t', ['7.7Hz'], '1H', 7.56, 7.56), ('d', ['8.2Hz'], '1H', 7.38, 7.38), ('t', ['7.7Hz'], '1H', 7.29, 7.29)] | 8 | 8 | 8 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(C(F)(F)F)cc12 | 8 | 8 | [0.11598709 0.34550784 0.21015757 0.45937501] | [0.11930102 0.37050783 0.88150191 0.57968752] | 13C NMR | 151 MHz | DMSO-d6 | 160.4, 138.0, 137.7, 131.4, 129.1 (d, J = 3.8 Hz), 128.4 (d, J = 32.4 Hz), 126.3, 125.3, 124.9 (d, J = 4.3 Hz), 124.6 (d, J = 42.8 Hz), 123.5, 123.1, 117.0, 116.8 | null | [(160.4, None, None), (138.0, None, None), (137.7, None, None), (131.4, None, None), (129.1, 'd', 3.8), (128.4, 'd', 32.4), (126.3, None, None), (125.3, None, None), (124.9, 'd', 4.3), (124.6, 'd', 42.8), (123.5, None, None), (123.1, None, None), (117.0, None, None), (116.8, None, None)] | 14 | 14 | 14 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2ccc(C(F)(F)F)cc12 | 8 | 8 | [0.11598709 0.34550784 0.21015757 0.45937501] | [0.11930102 0.37050783 0.88150191 0.57968752] | 19F NMR | 376 MHz | DMSO-d6 | -61.2 | null | [(-61.2, None, None)] | 3 | 1 | 1 |
10.1021_acs.orglett.4c01156 | Cc1cccc2c(=O)[nH]c3ccccc3c12 | 9 | 9 | [0.11653942 0.34570316 0.23086955 0.45351564] | [0.11212086 0.37031251 0.88094957 0.55234377] | 1H NMR | 600 MHz | DMSO-d6 | 11.70 (s, 1H), 8.44 (d, J = 8.3 Hz, 1H), 8.31 (d, J = 7.8 Hz, 1H), 7.71 (d, J = 7.3 Hz, 1H), 7.53 (t, J = 7.6 Hz, 1H), 7.48 (t, J = 7.6 Hz, 1H), 7.41 (d, J = 8.1 Hz, 1H), 7.26 (t, J = 7.7 Hz, 1H), 2.92 (s, 3H) | null | [('s', [], '1H', 11.7, 11.7), ('d', ['8.3Hz'], '1H', 8.44, 8.44), ('d', ['7.8Hz'], '1H', 8.31, 8.31), ('d', ['7.3Hz'], '1H', 7.71, 7.71), ('t', ['7.6Hz'], '1H', 7.53, 7.53), ('t', ['7.6Hz'], '1H', 7.48, 7.48), ('d', ['8.1Hz'], '1H', 7.41, 7.41), ('t', ['7.7Hz'], '1H', 7.26, 7.26), ('s', [], '3H', 2.92, 2.92)] | 11 | 9 | 11 |
10.1021_acs.orglett.4c01156 | Cc1cccc2c(=O)[nH]c3ccccc3c12 | 9 | 9 | [0.11653942 0.34570316 0.23086955 0.45351564] | [0.11212086 0.37031251 0.88094957 0.55234377] | 13C NMR | 151 MHz | DMSO-d6 | 161.4, 137.5, 135.6, 133.7, 129.2, 127.9, 127.8, 127.7, 126.5, 122.1, 119.2, 116.7, 26.1 | null | [(161.4, None, None), (137.5, None, None), (135.6, None, None), (133.7, None, None), (129.2, None, None), (127.9, None, None), (127.8, None, None), (127.7, None, None), (126.5, None, None), (122.1, None, None), (119.2, None, None), (116.7, None, None), (26.1, None, None)] | 14 | 14 | 13 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2sccc12 | 10 | 10 | [0.11847253 0.31738281 0.21457613 0.39902346] | [0.23169804 0.34218751 0.88039733 0.41250001] | 1H NMR | 400 MHz | DMSO-d6 | 11.76 (s, 1H), 7.79 (dd, J = 17.3, 6.8 Hz, 2H), 7.59 (d, J = 5.2 Hz, 1H), 7.52-7.35 (m, 2H), 7.28-7.16 (m, 1H) | null | [('s', [], '1H', 11.76, 11.76), ('dd', ['17.3Hz', '6.8Hz'], '2H', 7.79, 7.79), ('d', ['5.2Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.52, 7.35), ('m', [], '1H', 7.28, 7.16)] | 7 | 7 | 7 |
10.1021_acs.orglett.4c01156 | O=c1[nH]c2ccccc2c2sccc12 | 10 | 10 | [0.11847253 0.31738281 0.21457613 0.39902346] | [0.23169804 0.34218751 0.88039733 0.41250001] | 13C NMR | 151 MHz | DMSO-d6 | 158.6, 146.0, 136.6, 131.5, 129.8, 127.1, 125.7, 123.8, 122.9, 116.7, 116.6 | null | [(158.6, None, None), (146.0, None, None), (136.6, None, None), (131.5, None, None), (129.8, None, None), (127.1, None, None), (125.7, None, None), (123.8, None, None), (122.9, None, None), (116.7, None, None), (116.6, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.0c01388 | c1(C2=CCN(B3OC(C)(C)C(C)(C)O3)C=C2)ccccc1 | 21 | 23 | [0.52884595 0.41015629 0.58877259 0.47890626] | [0.07898169 0.13398438 0.85001971 0.20488282] | 1H NMR | 500 MHz | C6D6 | 6.42 (d, J = 10.0 Hz, 1H), 5.43 (m 1H), 5.34 (m, 1H), 5.06 (dd, 3J = 10.0 Hz, 4J = 10.0 Hz, 2H), 4.10 (s, 2H), 1.42 (s, 3H), 1.03 (s, 12H) | null | [('d', ['10.0Hz'], '1H', 6.42, 6.42), ('m', [], '1H', 5.43, 5.43), ('m', [], '1H', 5.34, 5.34), ('dd', "['10.0Hz', '10.0Hz']", '2H', 5.06, 5.06), ('s', [], '2H', 4.1, 4.1), ('s', [], '3H', 1.42, 1.42), ('s', [], '12H', 1.03, 1.03)] | 22 | 8 | 22 |
10.1021_acs.orglett.0c01388 | N1(B2OC(C)(C)C(C)(C)O2)C=CC=C(F)C1 | 29 | 31 | [0.54790096 0.40195315 0.61086536 0.45820313] | [0.08063865 0.09345704 0.78871228 0.13115235] | 1H NMR | 500 MHz | C6D6 | 6.26 (d, J = 10.0 Hz, 1H), 5.54 (d, J = 5.0 Hz, 1H), 4.52 (dd, J = 5.0 Hz, 1H), 4.07 (s, 2H), 0.72 (s, 12H) | null | [('d', ['10.0Hz'], '1H', 6.26, 6.26), ('d', ['5.0Hz'], '1H', 5.54, 5.54), ('dd', ['5.0Hz'], '1H', 4.52, 4.52), ('s', [], '2H', 4.07, 4.07), ('s', [], '12H', 0.72, 0.72)] | 17 | 5 | 17 |
10.1021_acs.orglett.0c01388 | N1(B2OC(C)(C)C(C)(C)O2)C=CC=C(F)C1 | 29 | 31 | [0.54790096 0.40195315 0.61086536 0.45820313] | [0.08063865 0.09345704 0.78871228 0.13115235] | 13C NMR | 125 MHz | C6D6 | 130.0, 121.0, 119.1, 101.3, 83.1, 48.1, 24.2 | null | [(130.0, None, None), (121.0, None, None), (119.1, None, None), (101.3, None, None), (83.1, None, None), (48.1, None, None), (24.2, None, None)] | 11 | 7 | 7 |
10.1021_acs.orglett.0c01388 | N1(B2OC(C)(C)C(C)(C)O2)C=CC=C(Cl)C1 | 31 | 33 | [0.56115661 0.40429691 0.62853958 0.46132814] | [0.08008633 0.13427735 0.85996147 0.16865235] | 13C NMR | 125 MHz | C6D6 | 130.5, 125.2, 108.1, 102.0, 83.1, 49.9, 24.2 | null | [(130.5, None, None), (125.2, None, None), (108.1, None, None), (102.0, None, None), (83.1, None, None), (49.9, None, None), (24.2, None, None)] | 11 | 7 | 7 |
10.1021_acs.orglett.0c01388 | C1=CN(B2OC(C)(C)C(C)(C)O2)CC(Br)=C1 | 33 | 35 | [0.57717391 0.36289065 0.64676613 0.42031251] | [0.08139809 0.11679688 0.31565059 0.13164064] | 13C NMR | 125 MHz | C6D6 | 133.5, 131.4, 103.5, 83.1, 82.7, 53.1, 24.2 | null | [(133.5, None, None), (131.4, None, None), (103.5, None, None), (83.1, None, None), (82.7, None, None), (53.1, None, None), (24.2, None, None)] | 11 | 7 | 7 |
10.1021_acs.orglett.0c01388 | c1ccc2c(c1)C=CCN2B1OC(C)(C)C(C)(C)O1 | 37 | 39 | [0.5826971 0.39785158 0.693161 0.45703129] | [0.08112193 0.11679688 0.31592676 0.13144532] | 1H NMR | 500 MHz | C6D6 | 6.98 (d, J = 10.0 Hz, 1H), 6.88 (td, J = 5.0 Hz, J = 10.0 Hz, 1H), 6.82 (td, J = 5.0 Hz, J = 10.0 Hz, 1H), 6.79 (t, J = 10.0 Hz, 1H), 6.72 (d, J = 10.0 Hz, 1H), 5.62 (d, J = 10.0 Hz, 1H), 4.62 (s, 2H), 1.01 (s, 12H) | null | [('d', ['10.0Hz'], '1H', 6.98, 6.98), ('td', "['5.0Hz', '10.0Hz']", '1H', 6.88, 6.88), ('td', "['5.0Hz', '10.0Hz']", '1H', 6.82, 6.82), ('t', ['10.0Hz'], '1H', 6.79, 6.79), ('d', ['10.0Hz'], '1H', 6.72, 6.72), ('d', ['10.0Hz'], '1H', 5.62, 5.62), ('s', [], '2H', 4.62, 4.62), ('s', [], '12H', 1.01, 1.01)] | 20 | 8 | 20 |
10.1021_acs.orglett.0c01388 | c1ccc2c(c1)C=CCN2B1OC(C)(C)C(C)(C)O1 | 37 | 39 | [0.5826971 0.39785158 0.693161 0.45703129] | [0.08112193 0.11679688 0.31592676 0.13144532] | 13C NMR | 125 MHz | C6D6 | 133.2, 132.7, 128.6, 127.2, 125.7, 125.0, 123.3, 105.8, 82.9, 45.8 24.3 | null | [(133.2, None, None), (45.8, None, None), (132.7, None, None), (128.6, None, None), (127.2, None, None), (125.7, None, None), (125.0, None, None), (123.3, None, None), (105.8, None, None), (82.9, None, None), (24.3, None, None)] | 15 | 11 | 11 |
10.1021_acs.orglett.0c01388 | c1ccc2c(c1)C=C(C)CN2B1OC(C)(C)C(C)(C)O1 | 41 | 43 | [0.56115661 0.38750003 0.66057412 0.44140629] | [0.08063865 0.09355469 0.78981691 0.13046875] | 1H NMR | 500 MHz | C6D6 | 7.00 (td, J = 10.0 Hz, 1H), 6.92 (td, J = 10.0 Hz, 1H), 6.86 (d, J = 5.0 Hz, 1H), 6.75 (d, J = 10.0 Hz, 2H),5.92 (d, J = 5.0 Hz, 1H), 5.02 (q, J =5.0 Hz, 1H), 1.35 (d, J = 10.0 Hz, 3H), 1.03 (s, 12H) | null | [('td', ['10.0Hz'], '1H', 7.0, 7.0), ('td', ['10.0Hz'], '1H', 6.92, 6.92), ('d', ['5.0Hz'], '1H', 6.86, 6.86), ('d', ['10.0Hz'], '2H', 6.75, 6.75), ('d', ['5.0Hz'], '1H', 5.92, 5.92), ('q', ['5.0Hz'], '1H', 5.02, 5.02), ('d', ['10.0Hz'], '3H', 1.35, 1.35), ('s', [], '12H', 1.03, 1.03)] | 22 | 8 | 22 |
10.1021_acs.orglett.0c01388 | c1ccc2c(c1)C=C(C)CN2B1OC(C)(C)C(C)(C)O1 | 41 | 43 | [0.56115661 0.38750003 0.66057412 0.44140629] | [0.08063865 0.09355469 0.78981691 0.13046875] | 13C NMR | 125 MHz | C6D6 | 133.7, 131.5, 129.9, 127.0, 125.7, 125.3, 123.7, 104.1, 82.9, 82.7 51.0, 25.5 | null | [(133.7, None, None), (82.7, None, None), (131.5, None, None), (129.9, None, None), (127.0, None, None), (125.7, None, None), (125.3, None, None), (123.7, None, None), (104.1, None, None), (82.9, None, None), (51.0, None, None), (25.5, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.0c01388 | N1(B2OC(C)(C)C(C)(C)O2)C=CN(B2OC(C)(C)C(C)(C)O2)CC1 | 47 | 49 | [0.6064468 0.36757814 0.67493444 0.44414065] | [0.08008633 0.09370118 0.8268223 0.13125001] | 1H NMR | 500 MHz | C6D6 | 6.81 (d, J = 5.0 Hz, 1H), 4.80 (s, 2H), 4.62 (m, 1H), 3.80 (s, 2H), 1.05 (s, 12H), 1.00 (s, 12H) | null | [('d', ['5.0Hz'], '1H', 6.81, 6.81), ('s', [], '2H', 4.8, 4.8), ('m', [], '1H', 4.62, 4.62), ('s', [], '2H', 3.8, 3.8), ('s', [], '12H', 1.05, 1.05), ('s', [], '12H', 1.0, 1.0)] | 30 | 3 | 30 |
10.1021_acs.orglett.0c01388 | N1(B2OC(C)(C)C(C)(C)O2)C=CN(B2OC(C)(C)C(C)(C)O2)CC1 | 47 | 49 | [0.6064468 0.36757814 0.67493444 0.44414065] | [0.08008633 0.09370118 0.8268223 0.13125001] | 13C NMR | 125 MHz | C6D6 | 136.8, 109.6, 82.6, 82.1, 57.2, 42.2, 24.3, 24.2 | null | [(136.8, None, None), (109.6, None, None), (82.6, None, None), (82.1, None, None), (57.2, None, None), (42.2, None, None), (24.3, None, None), (24.2, None, None)] | 16 | 4 | 8 |
10.1002_anie.202214049 | COc1ccc2cc(OCC3(C(C)=O)CN(C(=O)c4ccc(F)cc4)C3)ccc2c1 | 37 | 37 | [0.54712099 0.48203125 0.80576 0.56796875] | [0.12158244 0.79765625 0.90744713 0.85234375] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.55 (m, 4H, ArCH), 7.20-6.99 (m, 6H, ArCH), 4.74 (d, J = 9.5 Hz, 1H, NCH2), 4.52-4.42 (m, 2H, CH2OAr), 4.37 (d, J = 9.5 Hz, 1H, NCH2), 4.26 (d, J = 9.5 Hz, 2H, NCH2), 3.90 (s, 3H, OCH3), 2.35 (s, 3H, CH3) | null | [('m', [], '4H', 7.87, 7.55), ('m', [], '6H', 7.2, 6.99), ('d', ['9.5Hz'], '1H', 4.74, 4.74), ('m', [], '2H', 4.52, 4.42), ('d', ['9.5Hz'], '1H', 4.37, 4.37), ('d', ['9.5Hz'], '2H', 4.26, 4.26), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 2.35, 2.35)] | 22 | 12 | 22 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)cc1 | 2 | 2 | [0.15133554 0.68359382 0.36453088 0.78671881] | [0.14802163 0.82578131 0.85057205 0.89609381] | 1H NMR | 500 MHz | CDCl3 | 8.34-7.83 (m, 2H), 7.34-7.27 (m, 2H), 4.38 (q, J = 7.1 Hz, 2H), 2.62-2.54 (m, 1H), 1.93-1.84 (m, 4H), 1.83-1.72 (m, 2H), 1.50-1.42 (m, 3H), 1.40 (t, J = 7.1 Hz, 3H), 1.33-1.26 (m, 1H) | null | [('m', [], '2H', 8.34, 7.83), ('m', [], '2H', 7.34, 7.27), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('m', [], '1H', 2.62, 2.54), ('m', [], '4H', 1.93, 1.84), ('m', [], '2H', 1.83, 1.72), ('m', [], '3H', 1.5, 1.42), ('t', ['7.1Hz'], '3H', 1.4, 1.4), ('m', [], '1H', 1.33, 1.26)] | 20 | 8 | 20 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)cc1 | 2 | 2 | [0.15133554 0.68359382 0.36453088 0.78671881] | [0.14802163 0.82578131 0.85057205 0.89609381] | 13C NMR | 126 MHz | CDCl3 | 166.8, 153.4, 129.7, 128.1, 126.8, 60.8, 44.7, 34.2, 26.8, 26.1, 14.4 | null | [(166.8, None, None), (153.4, None, None), (129.7, None, None), (128.1, None, None), (126.8, None, None), (60.8, None, None), (44.7, None, None), (34.2, None, None), (26.8, None, None), (26.1, None, None), (14.4, None, None)] | 15 | 11 | 11 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCOCC2)cc1 | 3 | 3 | [0.15133554 0.2574219 0.37171102 0.35976564] | [0.14691699 0.39960938 0.84946742 0.60585943] | 1H NMR | 500 MHz | CDCl3 | 8.42-7.96 (m, 2H), 7.52-7.09 (m, 2H), 4.38 (q, J = 7.1 Hz, 2H), 4.12-4.09 (m, 2H), 3.58-3.52 (m, 2H), 2.87-2.80 (m, 1H), 1.87-1.78 (m, 4H), 1.40 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.42, 7.96), ('m', [], '2H', 7.52, 7.09), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('m', [], '2H', 4.12, 4.09), ('m', [], '2H', 3.58, 3.52), ('m', [], '1H', 2.87, 2.8), ('m', [], '4H', 1.87, 1.78), ('t', ['7.1Hz'], '3H', 1.4, 1.4)] | 18 | 7 | 18 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCOCC2)cc1 | 3 | 3 | [0.15133554 0.2574219 0.37171102 0.35976564] | [0.14691699 0.39960938 0.84946742 0.60585943] | 13C NMR | 126 MHz | CDCl3 | 166.6, 151.0, 129.9, 128.6, 126.8, 68.2, 60.9, 41.6, 33.6, 14.4 | null | [(166.6, None, None), (151.0, None, None), (129.9, None, None), (128.6, None, None), (126.8, None, None), (68.2, None, None), (60.9, None, None), (41.6, None, None), (33.6, None, None), (14.4, None, None)] | 14 | 10 | 10 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCC2)cc1 | 4 | 4 | [0.15147363 0.23242189 0.36121697 0.32968752] | [0.14857395 0.37207035 0.84946742 0.57968752] | 1H NMR | 500 MHz | CDCl3 | 8.88-7.68 (m, 2H), 7.59-6.85 (m, 2H), 4.38 (q, J = 7.1 Hz, 2H), 3.10-3.03 (m, 1H), 2.13-2.07 (m, 2H), 1.86-1.82 (m, 2H), 1.75-1.71 (m, 2H), 1.65-1.61 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.88, 7.68), ('m', [], '2H', 7.59, 6.85), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('m', [], '1H', 3.1, 3.03), ('m', [], '2H', 2.13, 2.07), ('m', [], '2H', 1.86, 1.82), ('m', [], '2H', 1.75, 1.71), ('m', [], '2H', 1.65, 1.61), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 18 | 7 | 18 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCC2)cc1 | 4 | 4 | [0.15147363 0.23242189 0.36121697 0.32968752] | [0.14857395 0.37207035 0.84946742 0.57968752] | 13C NMR | 126 MHz | CDCl3 | 166.8, 152.1, 129.6, 128.0, 127.1, 60.8, 46.0, 34.5, 25.6, 14.4 | null | [(166.8, None, None), (152.1, None, None), (129.6, None, None), (128.0, None, None), (127.1, None, None), (60.8, None, None), (46.0, None, None), (34.5, None, None), (25.6, None, None), (14.4, None, None)] | 14 | 10 | 10 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCCC2)cc1 | 4 | 4 | [0.15133554 0.62578128 0.37833887 0.73281251] | [0.14636467 0.77890631 0.84891508 0.90546879] | 1H NMR | 500 MHz | CDCl3 | 8.75-7.76 (m, 2H), 7.56-7.02 (m, 2H), 4.38 (q, J = 7.1 Hz, 2H), 2.77-2.70 (m, 1H), 1.95-1.89 (m, 2H), 1.86-1.80 (m, 2H), 1.75-1.70 (m, 2H), 1.69-1.64 (m, 2H), 1.64-1.61 (m, 2H), 1.59-1.54 (m, 2H), 1.40 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.75, 7.76), ('m', [], '2H', 7.56, 7.02), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('m', [], '1H', 2.77, 2.7), ('m', [], '2H', 1.95, 1.89), ('m', [], '2H', 1.86, 1.8), ('m', [], '2H', 1.75, 1.7), ('m', [], '2H', 1.69, 1.64), ('m', [], '2H', 1.64, 1.61), ('m', [], '2H', 1.59, 1.54), ('t', ['7.1Hz'], '3H', 1.... | 22 | 8 | 22 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCCC2)cc1 | 4 | 4 | [0.15133554 0.62578128 0.37833887 0.73281251] | [0.14636467 0.77890631 0.84891508 0.90546879] | 13C NMR | 126 MHz | CDCl3 | 166.8, 155.3, 129.7, 127.8, 126.7, 60.7, 47.1, 36.5, 27.9, 27.2, 14.4 | null | [(166.8, None, None), (155.3, None, None), (129.7, None, None), (127.8, None, None), (126.7, None, None), (60.7, None, None), (47.1, None, None), (36.5, None, None), (27.9, None, None), (27.2, None, None), (14.4, None, None)] | 16 | 11 | 11 |
10.1002_chem.202400010 | CCOC(=O)c1ccc([C@]23CC4CC(CC(C4)C2)C3)cc1 | 5 | 5 | [0.15133554 0.61640629 0.37005408 0.72421881] | [0.1474693 0.76953132 0.85222902 0.89609381] | 1H NMR | 500 MHz | CDCl3 | 8.68-7.79 (m, 2H), 7.61-7.33 (m, 2H), 4.39 (q, J = 7.1 Hz, 2H), 2.16-2.11 (m, 3H), 1.96-1.93 (m, 6H), 1.85-1.75 (m, 6H), 1.40 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.68, 7.79), ('m', [], '2H', 7.61, 7.33), ('q', ['7.1Hz'], '2H', 4.39, 4.39), ('m', [], '3H', 2.16, 2.11), ('m', [], '6H', 1.96, 1.93), ('m', [], '6H', 1.85, 1.75), ('t', ['7.1Hz'], '3H', 1.4, 1.4)] | 24 | 7 | 24 |
10.1002_chem.202400010 | CCOC(=O)c1ccc([C@]23CC4CC(CC(C4)C2)C3)cc1 | 5 | 5 | [0.15133554 0.61640629 0.37005408 0.72421881] | [0.1474693 0.76953132 0.85222902 0.89609381] | 13C NMR | 126 MHz | CDCl3 | 166.8, 156.5, 129.4, 127.7, 124.9, 60.7, 52.0, 42.9, 36.7, 28.8, 14.4 | null | [(166.8, None, None), (156.5, None, None), (129.4, None, None), (127.7, None, None), (124.9, None, None), (60.7, None, None), (52.0, None, None), (42.9, None, None), (36.7, None, None), (28.8, None, None), (14.4, None, None)] | 19 | 11 | 11 |
10.1002_chem.202400010 | C(C)OC(C1C=CC(C(CCCOC2C=CC(C(C3C=CC=CC=3)(C)C)=CC=2)C)=CC=1)=O | 6 | 6 | [0.15147363 0.18027344 0.59760972 0.27207033] | [0.14691699 0.31601565 0.84946742 0.57929692] | 1H NMR | 500 MHz | CDCl3 | 8.06-7.97 (m, 1H), 7.30-7.24 (m, 7H), 7.20-7.17 (m, 1H), 7.16-7.12 (m, 2H), 6.81-6.75 (m, 2H), 4.40 (q, J = 7.1 Hz, 2H), 3.92-3.88 (m, 2H), 2.87-2.82 (m, 1H), 1.81-1.72 (m, 3H), 1.68 (s, 6H), 1.65-1.60 (m, 1H), 1.42 (t, J = 7.1 Hz, 3H), 1.31 (d, J = 6.9 Hz, 3H) | null | [('m', [], '1H', 8.06, 7.97), ('m', [], '7H', 7.3, 7.24), ('m', [], '1H', 7.2, 7.17), ('m', [], '2H', 7.16, 7.12), ('m', [], '2H', 6.81, 6.75), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('m', [], '2H', 3.92, 3.88), ('m', [], '1H', 2.87, 2.82), ('m', [], '3H', 1.81, 1.72), ('s', [], '6H', 1.68, 1.68), ('m', [], '1H', 1.65, 1.6)... | 34 | 15 | 34 |
10.1002_chem.202400010 | C(C)OC(C1C=CC(C(CCCOC2C=CC(C(C3C=CC=CC=3)(C)C)=CC=2)C)=CC=1)=O | 6 | 6 | [0.15147363 0.18027344 0.59760972 0.27207033] | [0.14691699 0.31601565 0.84946742 0.57929692] | 13C NMR | 126 MHz | CDCl3 | 166.7, 156.9, 152.7, 151.0, 142.8, 129.8, 128.4, 128.0, 127.8, 127.1, 126.7, 125.5, 113.8, 67.7, 60.8, 42.3, 39.9, 34.5, 30.9, 27.5, 22.2, 14.4 | null | [(166.7, None, None), (156.9, None, None), (152.7, None, None), (151.0, None, None), (142.8, None, None), (129.8, None, None), (128.4, None, None), (128.0, None, None), (127.8, None, None), (127.1, None, None), (126.7, None, None), (125.5, None, None), (113.8, None, None), (67.7, None, None), (60.8, None, None), (42.3,... | 29 | 22 | 22 |
10.1002_chem.202400010 | C(C)OC(C1C=CC(CCC2C=CC=CC=2)=CC=1)=O | 6 | 6 | [0.15133554 0.61796878 0.41589658 0.72109376] | [0.14691699 0.7605469 0.84836274 0.91406257] | 1H NMR | 500 MHz | CDCl3 | 7.99 (d, J = 8.1 Hz, 2H), 7.31 (t, J = 7.5 Hz, 2H), 7.27-7.21 (m, 3H), 7.19 (d, J = 7.4 Hz, 2H), 4.40 (q, J = 7.1 Hz, 2H), 3.03-2.99 (m, 2H), 2.99-2.94 (m, 2H), 1.42 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.99, 7.99), ('t', ['7.5Hz'], '2H', 7.31, 7.31), ('m', [], '3H', 7.27, 7.21), ('d', ['7.4Hz'], '2H', 7.19, 7.19), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('m', [], '2H', 3.03, 2.99), ('m', [], '2H', 2.99, 2.94), ('t', ['7.1Hz'], '3H', 1.42, 1.42)] | 18 | 9 | 18 |
10.1002_chem.202400010 | C(C)OC(C1C=CC(CCC2C=CC=CC=2)=CC=1)=O | 6 | 6 | [0.15133554 0.61796878 0.41589658 0.72109376] | [0.14691699 0.7605469 0.84836274 0.91406257] | 13C NMR | 126 MHz | CDCl3 | 166.7, 147.1, 141.2, 129.7, 128.5, 128.5, 128.4, 126.1, 60.8, 37.9, 37.5, 14.4 | null | [(166.7, None, None), (147.1, None, None), (141.2, None, None), (129.7, None, None), (128.5, None, None), (128.5, None, None), (128.4, None, None), (126.1, None, None), (60.8, None, None), (37.9, None, None), (37.5, None, None), (14.4, None, None)] | 17 | 13 | 12 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(CCCCOC(C)=O)cc1 | 7 | 7 | [0.15133554 0.17792969 0.47389012 0.25410157] | [0.14802163 0.29785158 0.84836274 0.50546877] | 1H NMR | 500 MHz | CDCl3 | 8.07-7.93 (m, 2H), 7.30-7.19 (m, 2H), 4.39 (q, J = 7.1 Hz, 2H), 4.10 (t, J = 6.3 Hz, 2H), 2.72 (t, J = 7.3 Hz, 2H), 2.07 (s, 3H), 1.73-1.68 (m, 4H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 8.07, 7.93), ('m', [], '2H', 7.3, 7.19), ('q', ['7.1Hz'], '2H', 4.39, 4.39), ('t', ['6.3Hz'], '2H', 4.1, 4.1), ('t', ['7.3Hz'], '2H', 2.72, 2.72), ('s', [], '3H', 2.07, 2.07), ('m', [], '4H', 1.73, 1.68), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 20 | 9 | 20 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(CCCCOC(C)=O)cc1 | 7 | 7 | [0.15133554 0.17792969 0.47389012 0.25410157] | [0.14802163 0.29785158 0.84836274 0.50546877] | 13C NMR | 126 MHz | CDCl3 | 171.2, 166.7, 147.4, 129.7, 128.4, 114.6, 64.2, 60.8, 35.5, 28.1, 27.4, 21.0, 14.4 | null | [(171.2, None, None), (166.7, None, None), (147.4, None, None), (129.7, None, None), (128.4, None, None), (114.6, None, None), (64.2, None, None), (60.8, None, None), (35.5, None, None), (28.1, None, None), (27.4, None, None), (21.0, None, None), (14.4, None, None)] | 15 | 13 | 13 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(CCC2OCCO2)cc1 | 7 | 7 | [0.15133554 0.54765628 0.41203035 0.64453125] | [0.1474693 0.68671879 0.84891508 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 8.1 Hz, 2H), 7.30 (d, J = 8.0 Hz, 2H), 4.91 (t, J = 4.6 Hz, 1H), 4.38 (q, J = 7.1 Hz, 2H), 4.02 (t, J = 6.9 Hz, 2H), 3.91-3.88 (m, 2H), 2.85-2.81 (m, 2H), 2.04-1.99 (m, 2H), 1.41 (t, J = 7.1 Hz, 3H) | null | [('d', ['8.1Hz'], '2H', 7.98, 7.98), ('d', ['8.0Hz'], '2H', 7.3, 7.3), ('t', ['4.6Hz'], '1H', 4.91, 4.91), ('q', ['7.1Hz'], '2H', 4.38, 4.38), ('t', ['6.9Hz'], '2H', 4.02, 4.02), ('m', [], '2H', 3.91, 3.88), ('m', [], '2H', 2.85, 2.81), ('m', [], '2H', 2.04, 1.99), ('t', ['7.1Hz'], '3H', 1.41, 1.41)] | 18 | 8 | 18 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(CCC2OCCO2)cc1 | 7 | 7 | [0.15133554 0.54765628 0.41203035 0.64453125] | [0.1474693 0.68671879 0.84891508 0.89531253] | 13C NMR | 126 MHz | CDCl3 | 166.7, 147.0, 129.7, 128.4, 103.6, 65.0, 60.8, 35.1, 30.1, 14.4 | null | [(166.7, None, None), (147.0, None, None), (129.7, None, None), (128.4, None, None), (103.6, None, None), (65.0, None, None), (60.8, None, None), (35.1, None, None), (30.1, None, None), (14.4, None, None)] | 14 | 11 | 10 |
10.1002_chem.202400010 | CCCOC(=O)c1ccc(C2CCCCC2)cc1 | 8 | 8 | [0.15133554 0.11835938 0.3739203 0.22148439] | [0.14802163 0.26015626 0.85001971 0.46679691] | 1H NMR | 500 MHz | CDCl3 | 8.06-7.94 (m, 2H), 7.35-7.26 (m, 2H), 4.29 (t, J = 6.6 Hz, 2H), 2.60-2.55 (m, 1H), 1.91-1.85 (m, 4H), 1.83-1.76 (m, 4H), 1.47-1.41 (m, 4H), 1.05 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 8.06, 7.94), ('m', [], '2H', 7.35, 7.26), ('t', ['6.6Hz'], '2H', 4.29, 4.29), ('m', [], '1H', 2.6, 2.55), ('m', [], '4H', 1.91, 1.85), ('m', [], '4H', 1.83, 1.76), ('m', [], '4H', 1.47, 1.41), ('t', ['7.4Hz'], '3H', 1.05, 1.05)] | 22 | 9 | 22 |
10.1002_chem.202400010 | CCCOC(=O)c1ccc(C2CCCCC2)cc1 | 8 | 8 | [0.15133554 0.11835938 0.3739203 0.22148439] | [0.14802163 0.26015626 0.85001971 0.46679691] | 13C NMR | 126 MHz | CDCl3 | 166.8, 153.4, 129.7, 128.1, 126.8, 66.3, 44.7, 34.2, 26.8, 26.1, 22.2, 10.5 | null | [(166.8, None, None), (153.4, None, None), (129.7, None, None), (128.1, None, None), (126.8, None, None), (66.3, None, None), (44.7, None, None), (34.2, None, None), (26.8, None, None), (26.1, None, None), (22.2, None, None), (10.5, None, None)] | 16 | 12 | 12 |
10.1002_chem.202400010 | CC(C)OC(=O)c1ccc(C2CCCCC2)cc1 | 8 | 8 | [0.15105939 0.50703129 0.35431298 0.61015628] | [0.14691699 0.65000006 0.85057205 0.88437506] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 8.3 Hz, 2H), 7.29 (d, J = 8.2 Hz, 2H), 5.30-5.23 (m, 1H), 2.61-2.54 (m, 1H), 1.92-1.85 (m, 4H), 1.81-1.76 (m, 1H), 1.50-1.41 (m, 4H), 1.38 (d, J = 6.3 Hz, 6H), 1.33-1.25 (m, 1H) | null | [('d', ['8.3Hz'], '2H', 7.98, 7.98), ('d', ['8.2Hz'], '2H', 7.29, 7.29), ('m', [], '1H', 5.3, 5.23), ('m', [], '1H', 2.61, 2.54), ('m', [], '4H', 1.92, 1.85), ('m', [], '1H', 1.81, 1.76), ('m', [], '4H', 1.5, 1.41), ('d', ['6.3Hz'], '6H', 1.38, 1.38), ('m', [], '1H', 1.33, 1.25)] | 22 | 8 | 22 |
10.1002_chem.202400010 | CC(C)OC(=O)c1ccc(C2CCCCC2)cc1 | 8 | 8 | [0.15105939 0.50703129 0.35431298 0.61015628] | [0.14691699 0.65000006 0.85057205 0.88437506] | 13C NMR | 126 MHz | CDCl3 | 166.2, 153.3, 129.6, 128.5, 126.8, 68.0, 44.7, 34.2, 26.8, 26.1, 22.0 | null | [(166.2, None, None), (153.3, None, None), (129.6, None, None), (128.5, None, None), (126.8, None, None), (68.0, None, None), (44.7, None, None), (34.2, None, None), (26.8, None, None), (26.1, None, None), (22.0, None, None)] | 16 | 11 | 11 |
10.1002_chem.202400010 | CC(C)(C)OC(=O)c1ccc(C2CCCCC2)cc1 | 9 | 9 | [0.15078323 0.09052735 0.37502496 0.19345703] | [0.14691699 0.23242189 0.84946742 0.41484378] | 1H NMR | 500 MHz | CDCl3 | 7.97-7.90 (m, 2H), 7.28-7.24 (m, 2H), 2.60-2.54 (m, 1H), 1.90-1.86 (m, 4H), 1.81-1.75 (m, 1H), 1.60 (s, 9H), 1.47-1.39 (m, 5H) | null | [('m', [], '2H', 7.97, 7.9), ('m', [], '2H', 7.28, 7.24), ('m', [], '1H', 2.6, 2.54), ('m', [], '4H', 1.9, 1.86), ('m', [], '1H', 1.81, 1.75), ('s', [], '9H', 1.6, 1.6), ('m', [], '5H', 1.47, 1.39)] | 24 | 7 | 24 |
10.1002_chem.202400010 | CC(C)(C)OC(=O)c1ccc(C2CCCCC2)cc1 | 9 | 9 | [0.15078323 0.09052735 0.37502496 0.19345703] | [0.14691699 0.23242189 0.84946742 0.41484378] | 13C NMR | 126 MHz | CDCl3 | 165.9, 152.9, 129.6, 129.5, 126.7, 80.6, 44.7, 34.2, 28.2, 26.8, 26.1 | null | [(165.9, None, None), (152.9, None, None), (129.6, None, None), (129.5, None, None), (126.7, None, None), (80.6, None, None), (44.7, None, None), (34.2, None, None), (28.2, None, None), (26.8, None, None), (26.1, None, None)] | 17 | 11 | 11 |
10.1002_chem.202400010 | CC(C)CCOC(=O)c1ccc(C2CCCCC2)cc1 | 10 | 10 | [0.15036899 0.09057618 0.44296026 0.19335939] | [0.1474693 0.23242189 0.84891508 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 8.15-7.82 (m, 2H), 7.50-7.12 (m, 2H), 4.36 (t, J = 6.7 Hz, 2H), 2.61-2.55 (m, 1H), 1.91-1.86 (m, 4H), 1.84-1.78 (m, 2H), 1.78-1.75 (m, 1H), 1.67 (q, J = 6.8 Hz, 2H), 1.47-1.41 (m, 4H), 0.99 (d, J = 6.6 Hz, 6H) | null | [('m', [], '2H', 8.15, 7.82), ('m', [], '2H', 7.5, 7.12), ('t', ['6.7Hz'], '2H', 4.36, 4.36), ('m', [], '1H', 2.61, 2.55), ('m', [], '4H', 1.91, 1.86), ('m', [], '2H', 1.84, 1.78), ('m', [], '1H', 1.78, 1.75), ('q', ['6.8Hz'], '2H', 1.67, 1.67), ('m', [], '4H', 1.47, 1.41), ('d', ['6.6Hz'], '6H', 0.99, 0.99)] | 26 | 10 | 26 |
10.1002_chem.202400010 | CC(C)CCOC(=O)c1ccc(C2CCCCC2)cc1 | 10 | 10 | [0.15036899 0.09057618 0.44296026 0.19335939] | [0.1474693 0.23242189 0.84891508 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 166.8, 153.4, 129.7, 128.1, 126.8, 63.4, 44.7, 37.5, 34.2, 26.8, 26.1, 25.2, 22.5 | null | [(166.8, None, None), (153.4, None, None), (129.7, None, None), (128.1, None, None), (126.8, None, None), (63.4, None, None), (44.7, None, None), (37.5, None, None), (34.2, None, None), (26.8, None, None), (26.1, None, None), (25.2, None, None), (22.5, None, None)] | 18 | 13 | 13 |
10.1002_chem.202400010 | CCOCCOC(=O)c1ccc(C2CCCCC2)cc1 | 11 | 11 | [0.15064514 0.09042969 0.4700239 0.19335939] | [0.14691699 0.23242189 0.84946742 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 8.03-7.98 (m, 2H), 7.31-7.26 (m, 2H), 4.49-4.46 (m, 2H), 3.79-3.76 (m, 2H), 3.60 (q, J = 7.0 Hz, 2H), 2.61-2.55 (m, 1H), 1.90-1.85 (m, 4H), 1.80-1.76 (m, 1H), 1.45-1.37 (m, 4H), 1.33-1.28 (m, 1H), 1.25 (t, J = 7.0 Hz, 3H) | null | [('m', [], '2H', 8.03, 7.98), ('m', [], '2H', 7.31, 7.26), ('m', [], '2H', 4.49, 4.46), ('m', [], '2H', 3.79, 3.76), ('q', ['7.0Hz'], '2H', 3.6, 3.6), ('m', [], '1H', 2.61, 2.55), ('m', [], '4H', 1.9, 1.85), ('m', [], '1H', 1.8, 1.76), ('m', [], '4H', 1.45, 1.37), ('m', [], '1H', 1.33, 1.28), ('t', ['7.0Hz'], '3H', 1.2... | 24 | 10 | 24 |
10.1002_chem.202400010 | CCOCCOC(=O)c1ccc(C2CCCCC2)cc1 | 11 | 11 | [0.15064514 0.09042969 0.4700239 0.19335939] | [0.14691699 0.23242189 0.84946742 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 166.7, 153.6, 129.8, 127.7, 126.8, 68.5, 66.7, 64.1, 44.7, 34.2, 26.8, 26.1, 15.2 | null | [(166.7, None, None), (153.6, None, None), (129.8, None, None), (127.7, None, None), (126.8, None, None), (68.5, None, None), (66.7, None, None), (64.1, None, None), (44.7, None, None), (34.2, None, None), (26.8, None, None), (26.1, None, None), (15.2, None, None)] | 17 | 13 | 13 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)cc1C | 11 | 11 | [0.15105939 0.47890626 0.36425471 0.58203129] | [0.1474693 0.62109375 0.84891508 0.83046876] | 1H NMR | 500 MHz | CDCl3 | 7.95-7.85 (m, 1H), 7.12-7.09 (m, 2H), 4.37 (q, J = 7.1 Hz, 2H), 2.62 (s, 3H), 2.55-2.49 (m, 1H), 1.90-1.85 (m, 4H), 1.81-1.75 (m, 1H), 1.49-1.42 (m, 4H), 1.40 (t, J = 7.1 Hz, 3H), 1.32-1.27 (m, 1H) | null | [('m', [], '1H', 7.95, 7.85), ('m', [], '2H', 7.12, 7.09), ('q', ['7.1Hz'], '2H', 4.37, 4.37), ('s', [], '3H', 2.62, 2.62), ('m', [], '1H', 2.55, 2.49), ('m', [], '4H', 1.9, 1.85), ('m', [], '1H', 1.81, 1.75), ('m', [], '4H', 1.49, 1.42), ('t', ['7.1Hz'], '3H', 1.4, 1.4), ('m', [], '1H', 1.32, 1.27)] | 22 | 10 | 22 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)cc1C | 11 | 11 | [0.15105939 0.47890626 0.36425471 0.58203129] | [0.1474693 0.62109375 0.84891508 0.83046876] | 13C NMR | 126 MHz | CDCl3 | 167.7, 152.3, 140.2, 130.8, 130.3, 127.4, 124.2, 60.5, 44.5, 34.1, 26.8, 26.1, 21.9, 14.4 | null | [(167.7, None, None), (152.3, None, None), (140.2, None, None), (130.8, None, None), (130.3, None, None), (127.4, None, None), (124.2, None, None), (60.5, None, None), (44.5, None, None), (34.1, None, None), (26.8, None, None), (26.1, None, None), (21.9, None, None), (14.4, None, None)] | 16 | 14 | 14 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)c(OC)c1 | 12 | 12 | [0.15078323 0.09033204 0.36453088 0.19345703] | [0.1474693 0.23242189 0.84946742 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 7.64 (dd, J = 7.9, 1.5 Hz, 1H), 7.52 (d, J = 1.5 Hz, 1H), 7.26 (d, J = 7.9 Hz, 1H), 4.39 (q, J = 7.1 Hz, 2H), 3.90 (s, 3H), 3.04-2.98 (m, 1H), 1.88-1.83 (m, 4H), 1.81-1.76 (m, 1H), 1.45-1.37 (m, 7H), 1.31-1.26 (m, 1H) | null | [('dd', ['7.9Hz', '1.5Hz'], '1H', 7.64, 7.64), ('d', ['1.5Hz'], '1H', 7.52, 7.52), ('d', ['7.9Hz'], '1H', 7.26, 7.26), ('q', ['7.1Hz'], '2H', 4.39, 4.39), ('s', [], '3H', 3.9, 3.9), ('m', [], '1H', 3.04, 2.98), ('m', [], '4H', 1.88, 1.83), ('m', [], '1H', 1.81, 1.76), ('m', [], '7H', 1.45, 1.37), ('m', [], '1H', 1.31, ... | 22 | 10 | 22 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)c(OC)c1 | 12 | 12 | [0.15078323 0.09033204 0.36453088 0.19345703] | [0.1474693 0.23242189 0.84946742 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 166.8, 156.6, 141.7, 128.8, 126.4, 122.1, 110.9, 60.8, 55.6, 37.0, 32.9, 27.0, 26.3, 14.4 | null | [(166.8, None, None), (156.6, None, None), (141.7, None, None), (128.8, None, None), (126.4, None, None), (122.1, None, None), (110.9, None, None), (60.8, None, None), (55.6, None, None), (37.0, None, None), (32.9, None, None), (27.0, None, None), (26.3, None, None), (14.4, None, None)] | 16 | 14 | 14 |
10.1002_chem.202400010 | CCOC(=O)c1c(C)cc(C2CCCCC2)cc1C | 12 | 12 | [0.15105939 0.47890626 0.36425471 0.58203129] | [0.14691699 0.62109375 0.84946742 0.80390629] | 1H NMR | 500 MHz | CDCl3 | 6.90 (s, 2H), 4.40 (q, J = 7.1 Hz, 2H), 2.47-2.42 (m, 1H), 2.34 (s, 6H), 1.88-1.83 (m, 4H), 1.79-1.74 (m, 1H), 1.44-1.37 (m, 7H), 1.31-1.25 (m, 1H) | null | [('s', [], '2H', 6.9, 6.9), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('m', [], '1H', 2.47, 2.42), ('s', [], '6H', 2.34, 2.34), ('m', [], '4H', 1.88, 1.83), ('m', [], '1H', 1.79, 1.74), ('m', [], '7H', 1.44, 1.37), ('m', [], '1H', 1.31, 1.25)] | 24 | 8 | 24 |
10.1002_chem.202400010 | CCOC(=O)c1c(C)cc(C2CCCCC2)cc1C | 12 | 12 | [0.15105939 0.47890626 0.36425471 0.58203129] | [0.14691699 0.62109375 0.84946742 0.80390629] | 13C NMR | 126 MHz | CDCl3 | 170.2, 149.4, 134.9, 131.5, 126.3, 60.8, 44.4, 34.3, 26.9, 26.1, 19.8, 14.3 | null | [(170.2, None, None), (149.4, None, None), (134.9, None, None), (131.5, None, None), (126.3, None, None), (60.8, None, None), (44.4, None, None), (34.3, None, None), (26.9, None, None), (26.1, None, None), (19.8, None, None), (14.3, None, None)] | 17 | 12 | 12 |
10.1002_chem.202400010 | CCOC(=O)c1c(C)cc(C2CCCCC2)cc1OC | 13 | 13 | [0.15064514 0.09013672 0.36397857 0.19345703] | [0.14857395 0.23242189 0.84891508 0.43984376] | 1H NMR | 500 MHz | CDCl3 | 6.67 (s, 1H), 6.62 (s, 1H), 4.40 (q, J = 7.1 Hz, 2H), 3.84 (s, 3H), 2.50-2.44 (m, 1H), 2.30 (s, 3H), 1.89-1.83 (m, 4H), 1.79-1.74 (m, 1H), 1.44-1.37 (m, 8H) | null | [('s', [], '1H', 6.67, 6.67), ('s', [], '1H', 6.62, 6.62), ('q', ['7.1Hz'], '2H', 4.4, 4.4), ('s', [], '3H', 3.84, 3.84), ('m', [], '1H', 2.5, 2.44), ('s', [], '3H', 2.3, 2.3), ('m', [], '4H', 1.89, 1.83), ('m', [], '1H', 1.79, 1.74), ('m', [], '8H', 1.44, 1.37)] | 24 | 10 | 24 |
10.1002_chem.202400010 | CCOC(=O)c1c(C)cc(C2CCCCC2)cc1OC | 13 | 13 | [0.15064514 0.09013672 0.36397857 0.19345703] | [0.14857395 0.23242189 0.84891508 0.43984376] | 13C NMR | 126 MHz | CDCl3 | 168.6, 156.5, 150.8, 136.1, 121.5, 121.0, 107.4, 61.0, 55.9, 45.0, 34.3, 26.8, 26.1, 19.3, 14.3 | null | [(168.6, None, None), (156.5, None, None), (150.8, None, None), (136.1, None, None), (121.5, None, None), (121.0, None, None), (107.4, None, None), (61.0, None, None), (55.9, None, None), (45.0, None, None), (34.3, None, None), (26.8, None, None), (26.1, None, None), (19.3, None, None), (14.3, None, None)] | 17 | 15 | 15 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)cc1C(OCC)=O | 13 | 13 | [0.15119747 0.4792969 0.36453088 0.58242189] | [0.14691699 0.62109375 0.84836274 0.83046876] | 1H NMR | 500 MHz | CDCl3 | 7.71 (d, J = 8.0 Hz, 1H), 7.52 (d, J = 1.7 Hz, 1H), 7.38-7.35 (m, 1H), 4.41-4.34 (m, 4H), 2.62-2.56 (m, 1H), 1.92-1.85 (m, 4H), 1.81-1.74 (m, 1H), 1.51-1.41 (m, 4H), 1.40-1.36 (m, 6H), 1.30-1.27 (m, 1H) | null | [('d', ['8.0Hz'], '1H', 7.71, 7.71), ('d', ['1.7Hz'], '1H', 7.52, 7.52), ('m', [], '1H', 7.38, 7.35), ('m', [], '4H', 4.41, 4.34), ('m', [], '1H', 2.62, 2.56), ('m', [], '4H', 1.92, 1.85), ('m', [], '1H', 1.81, 1.74), ('m', [], '4H', 1.51, 1.41), ('m', [], '6H', 1.4, 1.36), ('m', [], '1H', 1.3, 1.27)] | 24 | 11 | 24 |
10.1002_chem.202400010 | CCOC(=O)c1ccc(C2CCCCC2)cc1C(OCC)=O | 13 | 13 | [0.15119747 0.4792969 0.36453088 0.58242189] | [0.14691699 0.62109375 0.84836274 0.83046876] | 13C NMR | 126 MHz | CDCl3 | 168.4, 167.4, 151.8, 132.9, 129.2, 129.2, 129.1, 127.2, 61.4, 44.4, 34.0, 26.7, 26.0, 14.1 | null | [(168.4, None, None), (167.4, None, None), (151.8, None, None), (132.9, None, None), (129.2, None, None), (129.2, None, None), (129.1, None, None), (127.2, None, None), (61.4, None, None), (44.4, None, None), (34.0, None, None), (26.7, None, None), (26.0, None, None), (14.1, None, None)] | 18 | 16 | 14 |
10.1002_chem.202400010 | COc1cc(C2CCCCC2)ccc1C=O | 14 | 14 | [0.15078323 0.09047852 0.3479613 0.19355469] | [0.1474693 0.23242189 0.84836274 0.43984376] | 1H NMR | 500 MHz | CDCl3 | 10.42 (s, 1H), 7.77 (d, J = 8.0 Hz, 1H), 6.91 (d, J = 8.0 Hz, 1H), 6.83 (s, 1H), 3.95 (s, 3H), 2.60-2.54 (m, 1H), 1.91-1.87 (m, 4H), 1.82-1.77 (m, 2H), 1.45-1.38 (m, 4H) | null | [('s', [], '1H', 10.42, 10.42), ('d', ['8.0Hz'], '1H', 7.77, 7.77), ('d', ['8.0Hz'], '1H', 6.91, 6.91), ('s', [], '1H', 6.83, 6.83), ('s', [], '3H', 3.95, 3.95), ('m', [], '1H', 2.6, 2.54), ('m', [], '4H', 1.91, 1.87), ('m', [], '2H', 1.82, 1.77), ('m', [], '4H', 1.45, 1.38)] | 18 | 9 | 18 |
10.1002_chem.202400010 | COc1cc(C2CCCCC2)ccc1C=O | 14 | 14 | [0.15078323 0.09047852 0.3479613 0.19355469] | [0.1474693 0.23242189 0.84836274 0.43984376] | 13C NMR | 126 MHz | CDCl3 | 189.6, 162.0, 157.4, 128.7, 123.0, 119.4, 110.1, 55.5, 45.4, 34.0, 26.7, 26.0 | null | [(189.6, None, None), (162.0, None, None), (157.4, None, None), (128.7, None, None), (123.0, None, None), (119.4, None, None), (110.1, None, None), (55.5, None, None), (45.4, None, None), (34.0, None, None), (26.7, None, None), (26.0, None, None)] | 14 | 12 | 12 |
10.1002_chem.202400010 | N#Cc1ccc(C2CCCCC2)cc1 | 14 | 14 | [0.15105939 0.48476564 0.34326659 0.57695315] | [0.14691699 0.62109375 0.84946742 0.80390629] | 1H NMR | 500 MHz | CDCl3 | 7.71-7.55 (m, 2H), 7.41-7.28 (m, 2H), 2.61-2.54 (m, 1H), 1.91-1.85 (m, 4H), 1.81-1.76 (m, 1H), 1.51-1.35 (m, 5H) | null | [('m', [], '2H', 7.71, 7.55), ('m', [], '2H', 7.41, 7.28), ('m', [], '1H', 2.61, 2.54), ('m', [], '4H', 1.91, 1.85), ('m', [], '1H', 1.81, 1.76), ('m', [], '5H', 1.51, 1.35)] | 15 | 6 | 15 |
10.1002_chem.202400010 | N#Cc1ccc(C2CCCCC2)cc1 | 14 | 14 | [0.15105939 0.48476564 0.34326659 0.57695315] | [0.14691699 0.62109375 0.84946742 0.80390629] | 13C NMR | 126 MHz | CDCl3 | 153.5, 132.2, 127.7, 119.2, 109.6, 44.8, 34.0, 26.6, 25.9 | null | [(153.5, None, None), (132.2, None, None), (127.7, None, None), (119.2, None, None), (109.6, None, None), (44.8, None, None), (34.0, None, None), (26.6, None, None), (25.9, None, None)] | 13 | 9 | 9 |
10.1002_chem.202400010 | Cc1cc(C2CCCCC2)cc(C)c1C#N | 15 | 15 | [0.15078323 0.08999024 0.34133345 0.19355469] | [0.14691699 0.23242189 0.84836274 0.41250001] | 1H NMR | 500 MHz | CDCl3 | 6.98 (s, 2H), 2.52 (s, 6H), 2.49-2.44 (m, 1H), 1.88-1.83 (m, 4H), 1.80-1.76 (m, 1H), 1.43-1.37 (m, 4H), 1.31-1.25 (m, 1H) | null | [('s', [], '2H', 6.98, 6.98), ('s', [], '6H', 2.52, 2.52), ('m', [], '1H', 2.49, 2.44), ('m', [], '4H', 1.88, 1.83), ('m', [], '1H', 1.8, 1.76), ('m', [], '4H', 1.43, 1.37), ('m', [], '1H', 1.31, 1.25)] | 19 | 6 | 19 |
10.1002_chem.202400010 | Cc1cc(C2CCCCC2)cc(C)c1C#N | 15 | 15 | [0.15078323 0.08999024 0.34133345 0.19355469] | [0.14691699 0.23242189 0.84836274 0.41250001] | 13C NMR | 126 MHz | CDCl3 | 152.8, 142.1, 126.1, 117.7, 110.6, 44.7, 34.0, 26.7, 26.0, 20.8 | null | [(152.8, None, None), (142.1, None, None), (126.1, None, None), (117.7, None, None), (110.6, None, None), (44.7, None, None), (34.0, None, None), (26.7, None, None), (26.0, None, None), (20.8, None, None)] | 15 | 10 | 10 |
10.1002_chem.202400010 | CC(=O)c1ccc(C2CCCCC2)cc1 | 15 | 15 | [0.15078323 0.45156251 0.33912419 0.55468754] | [0.1474693 0.59375004 0.84891508 0.77578126] | 1H NMR | 500 MHz | CDCl3 | 7.94-7.89 (m, 2H), 7.34-7.30 (m, 2H), 2.60 (s, 3H), 1.92-1.86 (m, 4H), 1.82-1.76 (m, 1H), 1.48-1.40 (m, 4H), 1.33-1.26 (m, 2H) | null | [('m', [], '2H', 7.94, 7.89), ('m', [], '2H', 7.34, 7.3), ('s', [], '3H', 2.6, 2.6), ('m', [], '4H', 1.92, 1.86), ('m', [], '1H', 1.82, 1.76), ('m', [], '4H', 1.48, 1.4), ('m', [], '2H', 1.33, 1.26)] | 18 | 7 | 18 |
10.1002_chem.202400010 | CC(=O)c1ccc(C2CCCCC2)cc1 | 15 | 15 | [0.15078323 0.45156251 0.33912419 0.55468754] | [0.1474693 0.59375004 0.84891508 0.77578126] | 13C NMR | 126 MHz | CDCl3 | 198.0, 153.8, 135.1, 128.6, 127.1, 44.7, 34.1, 26.7, 26.6, 26.0 | null | [(198.0, None, None), (153.8, None, None), (135.1, None, None), (128.6, None, None), (127.1, None, None), (44.7, None, None), (34.1, None, None), (26.7, None, None), (26.6, None, None), (26.0, None, None)] | 14 | 10 | 10 |
10.1002_chem.202400010 | O(c1cc(C2CCCCC2)ccc1C(C)=O)C | 16 | 16 | [0.15078323 0.09013672 0.34989441 0.19345703] | [0.14691699 0.23242189 0.84836274 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 7.72 (d, J = 8.0 Hz, 1H), 6.87 (dd, J = 8.0, 1.5 Hz, 1H), 6.81 (d, J = 1.3 Hz, 1H), 3.94 (s, 3H), 2.62 (s, 3H), 2.58-2.52 (m, 1H), 1.92-1.85 (m, 4H), 1.81-1.77 (m, 1H), 1.47-1.40 (m, 4H), 1.34-1.29 (m, 1H) | null | [('d', ['8.0Hz'], '1H', 7.72, 7.72), ('dd', ['8.0Hz', '1.5Hz'], '1H', 6.87, 6.87), ('d', ['1.3Hz'], '1H', 6.81, 6.81), ('s', [], '3H', 3.94, 3.94), ('s', [], '3H', 2.62, 2.62), ('m', [], '1H', 2.58, 2.52), ('m', [], '4H', 1.92, 1.85), ('m', [], '1H', 1.81, 1.77), ('m', [], '4H', 1.47, 1.4), ('m', [], '1H', 1.34, 1.29)] | 20 | 9 | 20 |
10.1002_chem.202400010 | O(c1cc(C2CCCCC2)ccc1C(C)=O)C | 16 | 16 | [0.15078323 0.09013672 0.34989441 0.19345703] | [0.14691699 0.23242189 0.84836274 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 199.4, 159.3, 154.9, 130.6, 125.8, 119.1, 110.1, 55.4, 45.0, 34.1, 31.9, 26.7, 26.1 | null | [(199.4, None, None), (159.3, None, None), (154.9, None, None), (130.6, None, None), (125.8, None, None), (119.1, None, None), (110.1, None, None), (55.4, None, None), (45.0, None, None), (34.1, None, None), (31.9, None, None), (26.7, None, None), (26.1, None, None)] | 15 | 13 | 13 |
10.1002_chem.202400010 | COc1cc(C(C)=O)ccc1C1CCCCC1 | 16 | 16 | [0.15078323 0.4792969 0.33663874 0.58242189] | [0.14636467 0.62187503 0.84836274 0.83125004] | 1H NMR | 500 MHz | CDCl3 | 7.57-7.51 (m, 1H), 7.48 (d, J = 1.6 Hz, 1H), 7.30-7.28 (m, 1H), 3.91 (s, 3H), 3.05-2.99 (m, 1H), 2.61 (s, 3H), 1.88-1.83 (m, 4H), 1.81-1.77 (m, 1H), 1.50-1.36 (m, 5H) | null | [('m', [], '1H', 7.57, 7.51), ('d', ['1.6Hz'], '1H', 7.48, 7.48), ('m', [], '1H', 7.3, 7.28), ('s', [], '3H', 3.91, 3.91), ('m', [], '1H', 3.05, 2.99), ('s', [], '3H', 2.61, 2.61), ('m', [], '4H', 1.88, 1.83), ('m', [], '1H', 1.81, 1.77), ('m', [], '5H', 1.5, 1.36)] | 20 | 9 | 20 |
10.1002_chem.202400010 | COc1cc(C(C)=O)ccc1C1CCCCC1 | 16 | 16 | [0.15078323 0.4792969 0.33663874 0.58242189] | [0.14636467 0.62187503 0.84836274 0.83125004] | 13C NMR | 126 MHz | CDCl3 | 197.9, 157.0, 142.4, 135.8, 126.4, 121.8, 108.9, 55.5, 37.1, 32.9, 26.9, 26.5, 26.3 | null | [(197.9, None, None), (157.0, None, None), (142.4, None, None), (135.8, None, None), (126.4, None, None), (121.8, None, None), (108.9, None, None), (55.5, None, None), (37.1, None, None), (32.9, None, None), (26.9, None, None), (26.5, None, None), (26.3, None, None)] | 15 | 13 | 13 |
10.1002_chem.202400010 | O=C(c1ccc(C2CCCCC2)cc1)C1CC1 | 17 | 17 | [0.15078323 0.09023438 0.36950176 0.19355469] | [0.14802163 0.23242189 0.84946742 0.44179689] | 1H NMR | 500 MHz | CDCl3 | 8.00-7.93 (m, 2H), 7.36-7.31 (m, 2H), 2.72-2.66 (m, 1H), 2.63-2.56 (m, 1H), 1.94-1.85 (m, 4H), 1.82-1.76 (m, 1H), 1.51-1.40 (m, 4H), 1.32-1.27 (m, 1H), 1.26-1.22 (m, 2H), 1.06-1.01 (m, 2H) | null | [('m', [], '2H', 8.0, 7.93), ('m', [], '2H', 7.36, 7.31), ('m', [], '1H', 2.72, 2.66), ('m', [], '1H', 2.63, 2.56), ('m', [], '4H', 1.94, 1.85), ('m', [], '1H', 1.82, 1.76), ('m', [], '4H', 1.51, 1.4), ('m', [], '1H', 1.32, 1.27), ('m', [], '2H', 1.26, 1.22), ('m', [], '2H', 1.06, 1.01)] | 20 | 8 | 20 |
10.1002_chem.202400010 | O=C(c1ccc(C2CCCCC2)cc1)C1CC1 | 17 | 17 | [0.15078323 0.09023438 0.36950176 0.19355469] | [0.14802163 0.23242189 0.84946742 0.44179689] | 13C NMR | 126 MHz | CDCl3 | 200.3, 153.4, 135.8, 128.2, 127.0, 44.7, 34.2, 26.8, 26.1, 17.0, 11.4 | null | [(200.3, None, None), (153.4, None, None), (135.8, None, None), (128.2, None, None), (127.0, None, None), (44.7, None, None), (34.2, None, None), (26.8, None, None), (26.1, None, None), (17.0, None, None), (11.4, None, None)] | 16 | 11 | 11 |
10.1002_chem.202400010 | O=C1CCCc2cc(C3CCCCC3)ccc21 | 17 | 17 | [0.15078323 0.4792969 0.33912419 0.58242189] | [0.1474693 0.62109375 0.84836274 0.83046876] | 1H NMR | 500 MHz | CDCl3 | 7.98 (d, J = 8.1 Hz, 1H), 7.17 (dd, J = 8.1, 1.6 Hz, 1H), 7.10 (s, 1H), 2.96 (t, J = 6.1 Hz, 2H), 2.67-2.63 (m, 2H), 2.57-2.51 (m, 1H), 2.17-2.12 (m, 2H), 1.91-1.85 (m, 4H), 1.81-1.76 (m, 1H), 1.50-1.36 (m, 5H) | null | [('d', ['8.1Hz'], '1H', 7.98, 7.98), ('dd', ['8.1Hz', '1.6Hz'], '1H', 7.17, 7.17), ('s', [], '1H', 7.1, 7.1), ('t', ['6.1Hz'], '2H', 2.96, 2.96), ('m', [], '2H', 2.67, 2.63), ('m', [], '1H', 2.57, 2.51), ('m', [], '2H', 2.17, 2.12), ('m', [], '4H', 1.91, 1.85), ('m', [], '1H', 1.81, 1.76), ('m', [], '5H', 1.5, 1.36)] | 20 | 10 | 20 |
10.1002_chem.202400010 | O=C1CCCc2cc(C3CCCCC3)ccc21 | 17 | 17 | [0.15078323 0.4792969 0.33912419 0.58242189] | [0.1474693 0.62109375 0.84836274 0.83046876] | 13C NMR | 126 MHz | CDCl3 | 198.3, 154.1, 144.7, 130.7, 127.4, 127.0, 125.5, 44.8, 39.2, 34.1, 29.9, 26.7, 26.1, 23.4 | null | [(198.3, None, None), (154.1, None, None), (144.7, None, None), (130.7, None, None), (127.4, None, None), (127.0, None, None), (125.5, None, None), (44.8, None, None), (39.2, None, None), (34.1, None, None), (29.9, None, None), (26.7, None, None), (26.1, None, None), (23.4, None, None)] | 16 | 14 | 14 |
10.1002_chem.202400010 | COc1cc2c(cc1C1CCCCC1)CCC2=O | 18 | 18 | [0.15105939 0.09316407 0.32973474 0.19062501] | [0.14691699 0.23242189 0.84836274 0.44218753] | 1H NMR | 500 MHz | CDCl3 | 7.31 (s, 1H), 7.17 (s, 1H), 3.88 (s, 3H), 3.09-3.06 (m, 2H), 3.05-3.01 (m, 1H), 2.72-2.69 (m, 2H), 1.89-1.84 (m, 4H), 1.82-1.77 (m, 1H), 1.49-1.38 (m, 4H), 1.31-1.27 (m, 1H) | null | [('s', [], '1H', 7.31, 7.31), ('s', [], '1H', 7.17, 7.17), ('s', [], '3H', 3.88, 3.88), ('m', [], '2H', 3.09, 3.06), ('m', [], '1H', 3.05, 3.01), ('m', [], '2H', 2.72, 2.69), ('m', [], '4H', 1.89, 1.84), ('m', [], '1H', 1.82, 1.77), ('m', [], '4H', 1.49, 1.38), ('m', [], '1H', 1.31, 1.27)] | 20 | 9 | 20 |
10.1002_chem.202400010 | COc1cc2c(cc1C1CCCCC1)CCC2=O | 18 | 18 | [0.15105939 0.09316407 0.32973474 0.19062501] | [0.14691699 0.23242189 0.84836274 0.44218753] | 13C NMR | 126 MHz | CDCl3 | 207.1, 156.8, 148.4, 145.2, 135.5, 124.2, 103.3, 55.7, 37.5, 36.9, 33.1, 26.9, 26.3, 25.3 | null | [(207.1, None, None), (156.8, None, None), (148.4, None, None), (145.2, None, None), (135.5, None, None), (124.2, None, None), (103.3, None, None), (55.7, None, None), (37.5, None, None), (36.9, None, None), (33.1, None, None), (26.9, None, None), (26.3, None, None), (25.3, None, None)] | 16 | 14 | 14 |
10.1002_chem.202400010 | O=c1c2ccccc2oc2cc(C3CCCCC3)ccc12 | 18 | 18 | [0.15105939 0.4792969 0.3896614 0.58242189] | [0.14802163 0.62109375 0.84891508 0.85859379] | 1H NMR | 500 MHz | CDCl3 | 8.38-8.35 (m, 1H), 8.27 (d, J = 8.2 Hz, 1H), 7.76-7.71 (m, 1H), 7.51 (d, J = 8.4 Hz, 1H), 7.39 (t, J = 7.2 Hz, 1H), 7.35 (s, 1H), 7.28-7.26 (m, 1H), 2.72-2.65 (m, 1H), 1.98 (d, J = 12.0 Hz, 2H), 1.92 (d, J = 12.6 Hz, 2H), 1.86-1.78 (m, 2H), 1.52-1.44 (m, 4H) | null | [('m', [], '1H', 8.38, 8.35), ('d', ['8.2Hz'], '1H', 8.27, 8.27), ('m', [], '1H', 7.76, 7.71), ('d', ['8.4Hz'], '1H', 7.51, 7.51), ('t', ['7.2Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 7.35, 7.35), ('m', [], '1H', 7.28, 7.26), ('m', [], '1H', 2.72, 2.65), ('d', ['12.0Hz'], '2H', 1.98, 1.98), ('d', ['12.6Hz'], '2H', 1.92,... | 18 | 11 | 18 |
10.1002_chem.202400010 | O=c1c2ccccc2oc2cc(C3CCCCC3)ccc12 | 18 | 18 | [0.15105939 0.4792969 0.3896614 0.58242189] | [0.14802163 0.62109375 0.84891508 0.85859379] | 13C NMR | 126 MHz | CDCl3 | 177.1, 156.5, 156.3, 156.3, 134.6, 126.7, 126.6, 123.8, 123.5, 121.9, 119.9, 117.9, 115.5, 44.9, 34.0, 26.7, 26.0 | null | [(177.1, None, None), (156.5, None, None), (156.3, None, None), (156.3, None, None), (134.6, None, None), (126.7, None, None), (126.6, None, None), (123.8, None, None), (123.5, None, None), (121.9, None, None), (119.9, None, None), (117.9, None, None), (115.5, None, None), (44.9, None, None), (34.0, None, None), (26.7,... | 19 | 17 | 17 |
10.1002_chem.202400010 | O=c1c2ccccc2sc2cc(C3CCCCC3)ccc12 | 19 | 19 | [0.15078323 0.09033204 0.38938526 0.19345703] | [0.1474693 0.23281251 0.84891508 0.46914064] | 1H NMR | 500 MHz | CDCl3 | 8.65-8.62 (m, 1H), 8.56 (d, J = 8.4 Hz, 1H), 7.65-7.58 (m, 2H), 7.51-7.47 (m, 1H), 7.41 (d, J = 1.4 Hz, 1H), 7.38-7.35 (m, 1H), 2.68-2.62 (m, 1H), 1.96 (d, J = 12.2 Hz, 2H), 1.91 (d, J = 12.4 Hz, 2H), 1.83-1.79 (m, 1H), 1.53-1.41 (m, 5H) | null | [('m', [], '1H', 8.65, 8.62), ('d', ['8.4Hz'], '1H', 8.56, 8.56), ('m', [], '2H', 7.65, 7.58), ('m', [], '1H', 7.51, 7.47), ('d', ['1.4Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.38, 7.35), ('m', [], '1H', 2.68, 2.62), ('d', ['12.2Hz'], '2H', 1.96, 1.96), ('d', ['12.4Hz'], '2H', 1.91, 1.91), ('m', [], '1H', 1.83, 1.79),... | 18 | 11 | 18 |
10.1002_chem.202400010 | O=c1c2ccccc2sc2cc(C3CCCCC3)ccc12 | 19 | 19 | [0.15078323 0.09033204 0.38938526 0.19345703] | [0.1474693 0.23281251 0.84891508 0.46914064] | 13C NMR | 126 MHz | CDCl3 | 179.8, 153.1, 137.4, 137.4, 132.1, 129.9, 129.8, 129.3, 127.4, 126.2, 126.0, 125.9, 123.7, 44.7, 34.0, 26.7, 26.0 | null | [(179.8, None, None), (153.1, None, None), (137.4, None, None), (137.4, None, None), (132.1, None, None), (129.9, None, None), (129.8, None, None), (129.3, None, None), (127.4, None, None), (126.2, None, None), (126.0, None, None), (125.9, None, None), (123.7, None, None), (44.7, None, None), (34.0, None, None), (26.7,... | 19 | 17 | 17 |
10.1021_acs.orglett.1c03927 | OC(C#Cc1ccccc1)c1ccc(Br)cc1 | 2 | 2 | [0.09817736 0.50546875 0.27323726 0.56640625] | [0.09568835 0.59609375 0.3916032 0.61015625] | 1H NMR | 400 MHz | CDCl3 | 7.55-7.46 (m, 6H), 7.35-7.33 (m, 3H), 5.66 (d, J = 6.0 Hz, 1H), 2.28 (d, J = 6.0 Hz, 1H) | null | [('m', [], '6H', 7.55, 7.46), ('m', [], '3H', 7.35, 7.33), ('d', ['6.0Hz'], '1H', 5.66, 5.66), ('d', ['6.0Hz'], '1H', 2.28, 2.28)] | 11 | 7 | 11 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2ccc(Cl)cc2)ccccc1 | 2 | 2 | [0.09838477 0.78984375 0.27323726 0.85234375] | [0.0954118 0.8796875 0.38468931 0.8953125 ] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 8.7 Hz, 2H), 7.47-7.45 (m, 2H), 7.38-7.32 (m, 5H), 5.67 (d, J = 6.0 Hz, 1H), 2.40 (d, J = 6.0 Hz, 1H) | null | [('d', ['8.7Hz'], '2H', 7.55, 7.55), ('m', [], '2H', 7.47, 7.45), ('m', [], '5H', 7.38, 7.32), ('d', ['6.0Hz'], '1H', 5.67, 5.67), ('d', ['6.0Hz'], '1H', 2.4, 2.4)] | 11 | 7 | 11 |
10.1021_acs.orglett.1c03927 | OC(C#Cc1ccccc1)c1ccc(F)cc1 | 3 | 3 | [0.0979008 0.24453125 0.26383436 0.30546875] | [0.09596491 0.33515625 0.36616006 0.34882812] | 1H NMR | 400 MHz | CDCl3 | 7.63-7.58 (m, 2H), 7.49-7.46 (m, 2H), 7.36-7.30 (m, 3H), 7.12-7.06 (m, 2H), 5.68 (d, J = 5.0 Hz, 1H), 2.32 (d, J = 6.0 Hz, 1H) | null | [('m', [], '2H', 7.63, 7.58), ('m', [], '2H', 7.49, 7.46), ('m', [], '3H', 7.36, 7.3), ('m', [], '2H', 7.12, 7.06), ('d', ['5.0Hz'], '1H', 5.68, 5.68), ('d', ['6.0Hz'], '1H', 2.32, 2.32)] | 11 | 7 | 11 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2ccc(C#N)cc2)ccccc1 | 3 | 3 | [0.09796994 0.55234375 0.27710905 0.61484375] | [0.09651802 0.64296875 0.36698973 0.6578125 ] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.69 (m, 4H), 7.48-7.45 (m, 2H), 7.39-7.30 (m, 3H), 5.75 (d, J = 5.6 Hz, 1H), 2.40 (d, J = 5.6 Hz, 1H) | null | [('m', [], '4H', 7.76, 7.69), ('m', [], '2H', 7.48, 7.45), ('m', [], '3H', 7.39, 7.3), ('d', ['5.6Hz'], '1H', 5.75, 5.75), ('d', ['5.6Hz'], '1H', 2.4, 2.4)] | 11 | 7 | 11 |
10.1021_acs.orglett.1c03927 | COc1ccc(C(O)C#Cc2ccccc2)cc1 | 4 | 4 | [0.09845391 0.10175781 0.2887244 0.16308594] | [0.09458213 0.19199219 0.35731027 0.20644531] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.57 (m, 2H), 7.45-7.49 (m, 2H), 7.29-7.35 (m, 3H), 6.91-6.95 (m, 2H), 5.65 (d, J = 5.6 Hz, 1H), 3.83 (s, 3H), 2.23 (d, J = 5.6 Hz, 1H) | null | [('m', [], '2H', 7.57, 7.53), ('m', [], '2H', 7.49, 7.45), ('m', [], '3H', 7.35, 7.29), ('m', [], '2H', 6.95, 6.91), ('d', ['5.6Hz'], '1H', 5.65, 5.65), ('s', [], '3H', 3.83, 3.83), ('d', ['5.6Hz'], '1H', 2.23, 2.23)] | 14 | 8 | 14 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2ccccc2Br)ccccc1 | 4 | 4 | [0.09651802 0.38535156 0.23756155 0.46015625] | [0.09596491 0.47734375 0.36671317 0.49140625] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 7.6, 1.6 Hz, 1H), 7.59 (dd, J = 8.2, 0.9 Hz, 1H), 7.49-7.46 (m, 2H), 7.38 (t, J = 7.2 Hz, 1H), 7.33-7.30 (m, 3H), 7.21 (td, J = 7.7, 1.5 Hz, 1H), 6.02 (d, J = 5.2 Hz, 1H), 2.63 (d, J = 5.2 Hz, 1H) | null | [('dd', ['7.6Hz', '1.6Hz'], '1H', 7.85, 7.85), ('dd', ['8.2Hz', '0.9Hz'], '1H', 7.59, 7.59), ('m', [], '2H', 7.49, 7.46), ('t', ['7.2Hz'], '1H', 7.38, 7.38), ('m', [], '3H', 7.33, 7.3), ('td', ['7.7Hz', '1.5Hz'], '1H', 7.21, 7.21), ('d', ['5.2Hz'], '1H', 6.02, 6.02), ('d', ['5.2Hz'], '1H', 2.63, 2.63)] | 11 | 9 | 11 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2ccccc2C)ccccc1 | 5 | 5 | [0.0966563 0.24296875 0.23742327 0.3171875 ] | [0.09624147 0.33476563 0.36616006 0.34882812] | 1H NMR | 400 MHz | CDCl3 | 7.76-7.71 (m, 1H), 7.48-7.45 (m, 2H), 7.32-7.30 (m, 3H), 7.27-7.19 (m, 3H), 5.84 (d, J = 6.0 Hz, 1H), 2.50 (s, 3H), 2.20 (d, J = 6.0 Hz, 1H) | null | [('m', [], '1H', 7.76, 7.71), ('m', [], '2H', 7.48, 7.45), ('m', [], '3H', 7.32, 7.3), ('m', [], '3H', 7.27, 7.19), ('d', ['6.0Hz'], '1H', 5.84, 5.84), ('s', [], '3H', 2.5, 2.5), ('d', ['6.0Hz'], '1H', 2.2, 2.2)] | 14 | 10 | 14 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2cc(Br)cc(Br)c2)ccccc1 | 5 | 5 | [0.09845391 0.575 0.27323726 0.653125 ] | [0.09347591 0.66679687 0.55753676 0.68164062] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 1.8 Hz, 2H), 7.64 (t, J = 1.8 Hz, 1H), 7.49-7.46 (m, 2H), 7.37-7.34 (m, 3H), 5.64 (d, J = 6.0 Hz, 1H), 2.43 (d, J = 6.0 Hz, 1H) | null | [('d', ['1.8Hz'], '2H', 7.69, 7.69), ('t', ['1.8Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.49, 7.46), ('m', [], '3H', 7.37, 7.34), ('d', ['6.0Hz'], '1H', 5.64, 5.64), ('d', ['6.0Hz'], '1H', 2.43, 2.43)] | 10 | 7 | 10 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2c(Cl)cccc2Cl)ccccc1 | 6 | 6 | [0.09658716 0.40898438 0.23756155 0.48320313] | [0.09402902 0.50078125 0.36616006 0.51484375] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.43 (m, 2H), 7.35 (d, J = 7.6 Hz, 2H), 7.32-7.26 (m, 3H), 7.20 (dd, J = 8.8, 7.6 Hz, 1H), 6.40 (d, J = 10.1 Hz, 1H), 3.40 (d, J = 10.1 Hz, 1H) | null | [('m', [], '2H', 7.46, 7.43), ('d', ['7.6Hz'], '2H', 7.35, 7.35), ('m', [], '3H', 7.32, 7.26), ('dd', ['8.8Hz', '7.6Hz'], '1H', 7.2, 7.2), ('d', ['10.1Hz'], '1H', 6.4, 6.4), ('d', ['10.1Hz'], '1H', 3.4, 3.4)] | 10 | 7 | 10 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2cccc3ccccc23)ccccc1 | 6 | 6 | [0.0966563 0.759375 0.23769983 0.84375 ] | [0.09395988 0.85625 0.35122604 0.89375 ] | 1H NMR | 400 MHz | CDCl3 | 8.38 (d, J = 8.4 Hz, 1H), 7.94-7.85 (m, 3H), 7.58 (t, J = 7.1 Hz, 1H), 7.54-7.45 (m, 4H), 7.33-7.29 (m, 3H), 6.35 (d, J = 4.4 Hz, 1H), 2.48 (d, J = 4.4 Hz, 1H) | null | [('d', ['8.4Hz'], '1H', 8.38, 8.38), ('m', [], '3H', 7.94, 7.85), ('t', ['7.1Hz'], '1H', 7.58, 7.58), ('m', [], '4H', 7.54, 7.45), ('m', [], '3H', 7.33, 7.29), ('d', ['4.4Hz'], '1H', 6.35, 6.35), ('d', ['4.4Hz'], '1H', 2.48, 2.48)] | 14 | 12 | 14 |
10.1021_acs.orglett.1c03927 | OC(C#Cc1ccccc1)c1cccs1 | 7 | 7 | [0.09769338 0.23671875 0.23479599 0.28867188] | [0.09617233 0.3109375 0.36616006 0.325 ] | 1H NMR | 400 MHz | CDCl3 | 7.52-7.47 (m, 2H), 7.37-7.31 (m, 4H), 7.03-6.99 (m, 1H), 5.89 (d, J = 6.8 Hz, 1H), 2.42 (d, J = 6.8 Hz, 1H) | null | [('m', [], '2H', 7.52, 7.47), ('m', [], '4H', 7.37, 7.31), ('m', [], '1H', 7.03, 6.99), ('d', ['6.8Hz'], '1H', 5.89, 5.89), ('d', ['6.8Hz'], '1H', 2.42, 2.42)] | 10 | 8 | 9 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2ccc(C(=O)OC)cc2)ccccc1 | 7 | 7 | [0.09845391 0.52382812 0.31057231 0.60195312] | [0.09292279 0.61914062 0.91042214 0.76015625] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.0 Hz, 2H), 7.68 (d, J = 8.0 Hz, 2H), 7.48-7.45 (m, 2H), 7.35-7.30 (m, 3H), 5.74 (d, J = 5.0 Hz, 1H), 3.92 (s, 3H), 2.67-2.58 (m, 1H) | null | [('d', ['8.0Hz'], '2H', 8.07, 8.07), ('d', ['8.0Hz'], '2H', 7.68, 7.68), ('m', [], '2H', 7.48, 7.45), ('m', [], '3H', 7.35, 7.3), ('d', ['5.0Hz'], '1H', 5.74, 5.74), ('s', [], '3H', 3.92, 3.92), ('m', [], '1H', 2.67, 2.58)] | 14 | 8 | 14 |
10.1021_acs.orglett.1c03927 | COc1ccc(C#CC(O)c2ccc(C(C)=O)cc2)cc1 | 8 | 8 | [0.09796994 0.09785156 0.37777541 0.17558594] | [0.09513524 0.19199219 0.29895697 0.20644531] | 1H NMR | 400 MHz | CDCl3 | 8.00 (d, J = 8.4 Hz, 2H), 7.71 (d, J = 8.8 Hz, 2H), 7.39-7.42 (m, 2H), 6.83-6.87 (m, 2H), 5.74 (brs, 1H), 3.82 (s, 3H), 2.62 (s, 3H), 2.46 (brs, 1H) | null | [('d', ['8.4Hz'], '2H', 8.0, 8.0), ('d', ['8.8Hz'], '2H', 7.71, 7.71), ('m', [], '2H', 7.42, 7.39), ('m', [], '2H', 6.87, 6.83), ('brs', [], '1H', 5.74, 5.74), ('s', [], '3H', 3.82, 3.82), ('s', [], '3H', 2.62, 2.62), ('brs', [], '1H', 2.46, 2.46)] | 16 | 8 | 16 |
10.1021_acs.orglett.1c03927 | c1(C#CC(O)c2ccc(C(=O)O)cc2)ccccc1 | 8 | 8 | [0.09845391 0.43125 0.29868041 0.5109375 ] | [0.09319935 0.52421875 0.5334764 0.53984375] | 1H NMR | 400 MHz | CD3OD | 8.03 (d, J = 7.6 Hz, 2H), 7.64 (d, J = 7.6 Hz, 2H), 7.48-7.42 (m, 2H), 7.37-7.31 (m, 3H), 5.68 (s, 1H) | null | [('d', ['7.6Hz'], '2H', 8.03, 8.03), ('d', ['7.6Hz'], '2H', 7.64, 7.64), ('m', [], '2H', 7.48, 7.42), ('m', [], '3H', 7.37, 7.31), ('s', [], '1H', 5.68, 5.68)] | 12 | 8 | 10 |
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