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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.202200550 | C1=C(c2ccccc2)c2cc3c(cc2C1c1ccccc1)OCO3 | 17 | 17 | [0.11626326 0.57187502 0.31841219 0.71484382] | [0.33442946 0.57421879 0.88260659 0.73906253] | 1H NMR | 300 MHz | CDCl3 | 7.64 (d, J = 6.9 Hz, 2H), 7.54-7.39 (m, 3H), 7.36-7.26 (m, 3H), 7.24-7.18 (m, 2H), 7.10 (s, 1H), 6.82 (s, 1H), 6.58 (d, J = 2.2 Hz, 1H), 6.03-5.88 (m, 2H), 4.63 (d, J = 2.2 Hz, 1H) | null | [('d', ['6.9Hz'], '2H', 7.64, 7.64), ('m', [], '3H', 7.54, 7.39), ('m', [], '3H', 7.36, 7.26), ('m', [], '2H', 7.24, 7.18), ('s', [], '1H', 7.1, 7.1), ('s', [], '1H', 6.82, 6.82), ('d', ['2.2Hz'], '1H', 6.58, 6.58), ('m', [], '2H', 6.03, 5.88), ('d', ['2.2Hz'], '1H', 4.63, 4.63)] | 16 | 11 | 16 |
10.1002_adsc.202200550 | C1=C(c2ccccc2)c2cc3c(cc2C1c1ccccc1)OCO3 | 17 | 17 | [0.11626326 0.57187502 0.31841219 0.71484382] | [0.33442946 0.57421879 0.88260659 0.73906253] | 13C NMR | 75 MHz | CDCl3 | 147.0 (C), 146.4 (C), 144.4 (C), 143.6 (C), 139.7 (C), 137.1 (C), 135.8 (C), 135.5 (CH), 128.9 (2 CH), 128.8 (2 CH), 128.0 (3CH), 127.8 (2 CH), 127.0 (CH), 105.8 (CH), 101.8 (CH), 101.3 (CH2), 55.3 (CH) | null | [(147.0, None, None), (146.4, None, None), (144.4, None, None), (143.6, None, None), (139.7, None, None), (137.1, None, None), (135.8, None, None), (135.5, None, None), (128.9, None, None), (128.8, None, None), (128.0, None, None), (127.8, None, None), (127.0, None, None), (105.8, None, None), (101.8, None, None), (101... | 22 | 18 | 17 |
10.1002_adsc.202200550 | O(c1cc(C(=C)c2ccccc2)c(C(O)c2ccc(Cl)cc2)cc1OC)C | 18 | 18 | [0.08837112 0.3433594 0.31261285 0.46289066] | [0.32807778 0.33164065 0.88039733 0.47773442] | 1H NMR | 300 MHz | CD3COCD3 | 7.37-7.25 (m, 5H), 7.21 (s, 4H), 7.14 (s, 1H), 6.73 (s, 1H), 5.82 (s, 1H), 5.71 (d, J = 4.2 Hz, 1H), 5.13 (s, 1H), 4.56 (d, J = 4.2 Hz, 1H), 3.79 (s, 6H) | null | [('m', [], '5H', 7.37, 7.25), ('s', [], '4H', 7.21, 7.21), ('s', [], '1H', 7.14, 7.14), ('s', [], '1H', 6.73, 6.73), ('s', [], '1H', 5.82, 5.82), ('d', ['4.2Hz'], '1H', 5.71, 5.71), ('s', [], '1H', 5.13, 5.13), ('d', ['4.2Hz'], '1H', 4.56, 4.56), ('s', [], '6H', 3.79, 3.79)] | 21 | 12 | 21 |
10.1002_adsc.202200550 | O(c1cc(C(=C)c2ccccc2)c(C(O)c2ccc(Cl)cc2)cc1OC)C | 18 | 18 | [0.08837112 0.3433594 0.31261285 0.46289066] | [0.32807778 0.33164065 0.88039733 0.47773442] | 13C NMR | 75 MHz | CD3COCD3 | 150.2 (C), 149.4 (C), 149.1 (C), 145.4 (C), 141.7 (C), 135.8 (C), 133.6 (C), 132.6 (C), 129.3 (3CH), 129.2 (2 CH), 128.7 (2 CH), 127.5 (2 CH), 116.4 (CH2), 114.5 (CH), 111.8 (CH), 71.7 (CH), 56.3 (CH3), 56.2 (CH3) | null | [(150.2, None, None), (149.4, None, None), (149.1, None, None), (145.4, None, None), (141.7, None, None), (135.8, None, None), (133.6, None, None), (132.6, None, None), (129.3, None, None), (129.2, None, None), (128.7, None, None), (127.5, None, None), (116.4, None, None), (114.5, None, None), (111.8, None, None), (71.... | 23 | 19 | 18 |
10.1002_adsc.202200550 | O(c1cc2c(cc1OC)C(c1ccc(Cl)cc1)C=C2c1ccccc1)C | 18 | 18 | [0.12095797 0.5808594 0.35624609 0.7058594 ] | [0.37447262 0.57421879 0.88039733 0.71015629] | 1H NMR | 300 MHz | CDCl3 | 7.50-7.44 (m, 2H), 7.32 (t, J = 7.2 Hz, 2H), 7.25 (d, J = 7.0 Hz, 1H), 7.10 (d, J = 8.4 Hz, 2H), 6.98-6.90 (m, 3H), 6.68 (s, 1H), 6.32 (d, J = 2.2 Hz, 1H), 4.43 (d, J = 2.2 Hz, 1H), 3.74 (s, 3H), 3.68 (s, 3H) | null | [('m', [], '2H', 7.5, 7.44), ('t', ['7.2Hz'], '2H', 7.32, 7.32), ('d', ['7.0Hz'], '1H', 7.25, 7.25), ('d', ['8.4Hz'], '2H', 7.1, 7.1), ('m', [], '3H', 6.98, 6.9), ('s', [], '1H', 6.68, 6.68), ('d', ['2.2Hz'], '1H', 6.32, 6.32), ('d', ['2.2Hz'], '1H', 4.43, 4.43), ('s', [], '3H', 3.74, 3.74), ('s', [], '3H', 3.68, 3.68)... | 19 | 11 | 19 |
10.1002_adsc.202200550 | O(c1cc2c(cc1OC)C(c1ccc(Cl)cc1)C=C2c1ccccc1)C | 18 | 18 | [0.12095797 0.5808594 0.35624609 0.7058594 ] | [0.37447262 0.57421879 0.88039733 0.71015629] | 13C NMR | 75 MHz | CDCl3 | 148.8 (C), 148.2 (C), 144.7 (C), 141.6 (C), 138.6 (C), 136.0 (C), 135.8 (C), 134.9 (CH), 132.6 (C), 129.4 (2 CH), 129.0 (2 CH), 128.9 (2 CH), 128.0 (CH), 127.7 (2 CH), 108.3 (CH), 104.6 (CH), 56.4 (CH3), 56.4 (CH3), 54.7 (CH) | null | [(148.8, None, None), (148.2, None, None), (144.7, None, None), (141.6, None, None), (138.6, None, None), (136.0, None, None), (135.8, None, None), (134.9, None, None), (132.6, None, None), (129.4, None, None), (129.0, None, None), (128.9, None, None), (128.0, None, None), (127.7, None, None), (108.3, None, None), (104... | 23 | 19 | 19 |
10.1002_adsc.202200550 | O(c1ccc(C2=C(C)C(c3ccccc3)c3ccccc32)c(OC)c1)C | 19 | 19 | [0.11985333 0.31562501 0.30708965 0.42617189] | [0.32476386 0.31289064 0.88039733 0.45820313] | 1H NMR | 300 MHz | CDCl3 | 7.27-6.88 (m, 10H), 6.51 (m, 2H), 4.36 (d, J = 26.3 Hz, 1H), 3.77 (s, 3H), 3.68 (s, 3H), 1.70 (d, J = 7.3 Hz, 3H) | null | [('m', [], '10H', 7.27, 6.88), ('m', [], '2H', 6.51, 6.51), ('d', ['26.3Hz'], '1H', 4.36, 4.36), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 3.68, 3.68), ('d', ['7.3Hz'], '3H', 1.7, 1.7)] | 22 | 14 | 22 |
10.1002_adsc.202200550 | O(c1ccc(C2=C(C)C(c3ccccc3)c3ccccc32)c(OC)c1)C | 19 | 19 | [0.11985333 0.31562501 0.30708965 0.42617189] | [0.32476386 0.31289064 0.88039733 0.45820313] | 13C NMR | 75 MHz | CDCl3 | 160.5 (C), 158.6 (C), 147.7 (C), 146.0 (C), 145.5 (C), 140.6 (C), 135.9 (C), 131.8 (CH), 128.7 (2CH), 128.4 (2CH), 126.7 (CH), 126.5 (CH), 124.3 (CH), 123.6 (CH), 119.8 (CH), 116.7 (C), 104.4 (CH), 99.0 (CH), 59.4 (CH), 55.6 (OCH3), 55.5 (OCH3), 13.7 (CH3) | null | [(160.5, None, None), (158.6, None, None), (147.7, None, None), (146.0, None, None), (145.5, None, None), (140.6, None, None), (135.9, None, None), (131.8, None, None), (128.7, None, None), (128.4, None, None), (126.7, None, None), (126.5, None, None), (124.3, None, None), (123.6, None, None), (119.8, None, None), (116... | 24 | 22 | 22 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C(=C)c2ccc(OC)c(OC(C)=O)c2C(OC(C)=O)c2ccccc2)cc1OC)C | 20 | 20 | [0.11902486 0.6171875 0.35265601 0.75468753] | [0.37088256 0.61757814 0.88150191 0.78789065] | 1H NMR | 300 MHz | CDCl3 | 7.29-6.91 (m, 8H), 6.46 (s, 2H), 5.71 (s, 1H), 5.17 (s, 1H), 3.85 (s, 3H), 3.78 (s, 3H), 3.73 (s, 6H), 2.09 (s, 3H), 1.96 (s, 3H) | null | [('m', [], '8H', 7.29, 6.91), ('s', [], '2H', 6.46, 6.46), ('s', [], '1H', 5.71, 5.71), ('s', [], '1H', 5.17, 5.17), ('s', [], '3H', 3.85, 3.85), ('s', [], '3H', 3.78, 3.78), ('s', [], '6H', 3.73, 3.73), ('s', [], '3H', 2.09, 2.09), ('s', [], '3H', 1.96, 1.96)] | 30 | 13 | 30 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C(=C)c2ccc(OC)c(O)c2C(OC)c2ccccc2)cc1OC)C | 21 | 21 | [0.12068181 0.09042969 0.35431298 0.22832032] | [0.37171102 0.08676758 0.88094957 0.25781252] | 1H NMR | 300 MHz | CDCl3 | 8.32 (s, 1H), 7.19 (s, 5H), 6.89 (d, J = 8.3 Hz, 2H), 6.77 (d, J = 8.3 Hz, 2H), 6.42 (s, 2H), 5.62 (s, 1H), 5.39 (s, 1H), 5.03 (s, 1H), 3.92 (s, 3H), 3.79 (s, 3H), 3.70 (s, 3H), 3.25 (s, 3H) | null | [('s', [], '1H', 8.32, 8.32), ('s', [], '5H', 7.19, 7.19), ('d', ['8.3Hz'], '2H', 6.89, 6.89), ('d', ['8.3Hz'], '2H', 6.77, 6.77), ('s', [], '2H', 6.42, 6.42), ('s', [], '1H', 5.62, 5.62), ('s', [], '1H', 5.39, 5.39), ('s', [], '1H', 5.03, 5.03), ('s', [], '3H', 3.92, 3.92), ('s', [], '3H', 3.79, 3.79), ('s', [], '3H',... | 28 | 13 | 27 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C2=CC(c3ccccc3)c3c2ccc(OC)c3O)cc1OC)C | 21 | 21 | [0.11930102 0.39140628 0.3479613 0.53593753] | [0.36674017 0.39218752 0.88150191 0.56328128] | 1H NMR | 300 MHz | CDCl3 | 7.20 (m, 5H), 7.05 (d, J = 8.1 Hz, 1H), 6.83 (d, J = 8.2 Hz, 1H), 6.79 (s, 2H), 6.40 (d, J = 2.3 Hz, 1H), 5.49 (s, 1H), 4.77 (d, J = 2.3 Hz, 1H), 3.86 (s, 6H), 3.86 (s, 3H), 3.85 (s, 3H) | null | [('m', [], '5H', 7.2, 7.2), ('d', ['8.1Hz'], '1H', 7.05, 7.05), ('d', ['8.2Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 6.79, 6.79), ('d', ['2.3Hz'], '1H', 6.4, 6.4), ('s', [], '1H', 5.49, 5.49), ('d', ['2.3Hz'], '1H', 4.77, 4.77), ('s', [], '6H', 3.86, 3.86), ('s', [], '3H', 3.86, 3.86), ('s', [], '3H', 3.85, 3.85)] | 24 | 12 | 24 |
10.1002_adsc.202200550 | O(c1c(OC)ccc(Br)c1C(C)O)C(C)=O | 22 | 22 | [0.11930102 0.08803711 0.22866027 0.17285158] | [0.11212086 0.08701172 0.88150191 0.32734376] | 1H NMR | 300 MHz | CDCl3 | 7.05 (d, J = 8.7 Hz, 1H), 6.66 (d, J = 8.7 Hz, 1H), 6.37 (q, J = 6.8 Hz, 1H), 3.87 (s, 3H), 2.08 (s, 3H), 1.64 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.7Hz'], '1H', 7.05, 7.05), ('d', ['8.7Hz'], '1H', 6.66, 6.66), ('q', ['6.8Hz'], '1H', 6.37, 6.37), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 2.08, 2.08), ('d', ['6.8Hz'], '3H', 1.64, 1.64)] | 13 | 7 | 12 |
10.1002_adsc.202200550 | O(c1c(OC)ccc(Br)c1C(C)O)C(C)=O | 22 | 22 | [0.11930102 0.08803711 0.22866027 0.17285158] | [0.11212086 0.08701172 0.88150191 0.32734376] | 13C NMR | 101 MHz | CDCl3 | 170.1 (C), 146.7 (C), 145.2 (C), 125.6 (C), 124.1 (CH), 113.9 (C), 111.4 (CH), 71.2 (CH), 56.3 (OCH3), 21.1 (CH3), 18.7 (CH3) | null | [(170.1, None, None), (146.7, None, None), (145.2, None, None), (125.6, None, None), (124.1, None, None), (113.9, None, None), (111.4, None, None), (71.2, None, None), (56.3, None, None), (21.1, None, None), (18.7, None, None)] | 11 | 11 | 11 |
10.1002_adsc.202200550 | O(c1ccc(Br)c(C(OC(C)=O)C)c1OC(C)=O)C | 22 | 22 | [0.1194391 0.35996096 0.22852218 0.44453126] | [0.24716299 0.35742191 0.88039733 0.45820313] | 1H NMR | 300 MHz | CDCl3 | 7.36 (d, J = 8.9 Hz, 1H), 6.75 (d, J = 8.9 Hz, 1H), 6.25 (q, J = 6.8 Hz, 1H), 3.76 (s, 3H), 2.31 (s, 3H), 1.96 (s, 3H), 1.56 (d, J = 6.8 Hz, 3H) | null | [('d', ['8.9Hz'], '1H', 7.36, 7.36), ('d', ['8.9Hz'], '1H', 6.75, 6.75), ('q', ['6.8Hz'], '1H', 6.25, 6.25), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 2.31, 2.31), ('s', [], '3H', 1.96, 1.96), ('d', ['6.8Hz'], '3H', 1.56, 1.56)] | 15 | 7 | 15 |
10.1002_adsc.202200550 | O(c1ccc(Br)c(C(OC(C)=O)C)c1OC(C)=O)C | 22 | 22 | [0.1194391 0.35996096 0.22852218 0.44453126] | [0.24716299 0.35742191 0.88039733 0.45820313] | 13C NMR | 101 MHz | CDCl3 | 169.9 (C), 168.4 (C), 151.6 (C), 139.4 (C), 133.6 (C), 130.7 (CH), 113.3 (C), 112.9 (CH), 71.1 (CH), 56.3 (OCH3), 20.8 (CH3), 20.6 | null | [(169.9, None, None), (168.4, None, None), (151.6, None, None), (139.4, None, None), (133.6, None, None), (130.7, None, None), (113.3, None, None), (112.9, None, None), (71.1, None, None), (56.3, None, None), (20.8, None, None), (20.6, None, None)] | 13 | 13 | 12 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C(=C)c2ccc(OC)c(OC(C)=O)c2C(OC(C)=O)C)cc1OC)C | 22 | 22 | [0.10300759 0.66953131 0.29714789 0.80703126] | [0.31565059 0.66250001 0.88150191 0.81562504] | 1H NMR | 300 MHz | CDCl3 | 7.05 (d, J = 8.4 Hz, 1H), 6.91 (d, J = 8.4 Hz, 1H), 6.49 (s, 2H), 5.84 (q, J = 6.7 Hz, 1H), 5.74 (d, J = 1.2 Hz, 1H), 5.20 (d, J = 1.2 Hz, 1H), 3.84 (s, 3H), 3.82 (s, 3H), 3.76 (s, 6H), 2.31 (s, 3H), 1.84 (s, 3H), 1.35 (d, J = 6.7 Hz, 3H) | null | [('d', ['8.4Hz'], '1H', 7.05, 7.05), ('d', ['8.4Hz'], '1H', 6.91, 6.91), ('s', [], '2H', 6.49, 6.49), ('q', ['6.7Hz'], '1H', 5.84, 5.84), ('d', ['1.2Hz'], '1H', 5.74, 5.74), ('d', ['1.2Hz'], '1H', 5.2, 5.2), ('s', [], '3H', 3.84, 3.84), ('s', [], '3H', 3.82, 3.82), ('s', [], '6H', 3.76, 3.76), ('s', [], '3H', 2.31, 2.3... | 28 | 11 | 28 |
10.1002_adsc.202200550 | O(c1ccc2c(c1O)C(C)C=C2c1cc(OC)c(OC)c(OC)c1)C | 23 | 23 | [0.11819637 0.37500004 0.29687175 0.51875004] | [0.31537444 0.3746094 0.88094957 0.52695315] | 1H NMR | 300 MHz | CDCl3 | 7.02 (d, J = 8.1 Hz, 1H), 6.84 (d, J = 8.1 Hz, 1H), 6.80 (s, 2H), 6.37 (d, J = 2.1 Hz, 1H), 5.75 (s, 1H), 3.93 (s, 3H), 3.91 (s, 9H), 3.80-3.68 (m, 1H), 1.47 (d, J = 7.4 Hz, 3H) | null | [('d', ['8.1Hz'], '1H', 7.02, 7.02), ('d', ['8.1Hz'], '1H', 6.84, 6.84), ('s', [], '2H', 6.8, 6.8), ('d', ['2.1Hz'], '1H', 6.37, 6.37), ('s', [], '1H', 5.75, 5.75), ('s', [], '3H', 3.93, 3.93), ('s', [], '9H', 3.91, 3.91), ('m', [], '1H', 3.8, 3.68), ('d', ['7.4Hz'], '3H', 1.47, 1.47)] | 22 | 10 | 22 |
10.1002_adsc.202200550 | O(Cc1c(Br)ccc(OC)c1O)C | 24 | 24 | [0.13366132 0.08798828 0.27118888 0.16396486] | [0.10991158 0.08549805 0.88205425 0.36171876] | 1H NMR | 300 MHz | CDCl3 | 7.06 (d, J = 8.7 Hz, 1H), 6.96 (s, 1H), 6.70 (d, J = 8.7 Hz, 1H), 4.75 (s, 2H), 3.87 (s, 3H), 3.46 (s, 3H) | null | [('d', ['8.7Hz'], '1H', 7.06, 7.06), ('s', [], '1H', 6.96, 6.96), ('d', ['8.7Hz'], '1H', 6.7, 6.7), ('s', [], '2H', 4.75, 4.75), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.46, 3.46)] | 11 | 6 | 11 |
10.1002_adsc.202200550 | O(Cc1c(Br)ccc(OC)c1O)C | 24 | 24 | [0.13366132 0.08798828 0.27118888 0.16396486] | [0.10991158 0.08549805 0.88205425 0.36171876] | 13C NMR | 101 MHz | CDCl3 | 146.9 (C), 146.5 (C), 123.4 (CH), 122.3 (C), 115.7 (C), 112.1 (CH), 70.6 (CH2), 58.6 (OCH3), 56.4 (OCH3) | null | [(146.9, None, None), (146.5, None, None), (123.4, None, None), (122.3, None, None), (115.7, None, None), (112.1, None, None), (70.6, None, None), (58.6, None, None), (56.4, None, None)] | 9 | 9 | 9 |
10.1002_adsc.202200550 | O(Cc1c(Br)ccc(OC)c1OC(C)=O)C | 24 | 24 | [0.11626326 0.39843754 0.2546193 0.47421877] | [0.10825463 0.39179688 0.88150191 0.66718754] | 1H NMR | 300 MHz | CDCl3 | 7.42 (d, J = 8.9 Hz, 1H), 6.83 (d, J = 8.9 Hz, 1H), 4.54 (s, 2H), 3.81 (s, 3H), 3.32 (s, 3H), 2.33 (s, 3H) | null | [('d', ['8.9Hz'], '1H', 7.42, 7.42), ('d', ['8.9Hz'], '1H', 6.83, 6.83), ('s', [], '2H', 4.54, 4.54), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.32, 3.32), ('s', [], '3H', 2.33, 2.33)] | 13 | 6 | 13 |
10.1002_adsc.202200550 | O(Cc1c(Br)ccc(OC)c1OC(C)=O)C | 24 | 24 | [0.11626326 0.39843754 0.2546193 0.47421877] | [0.10825463 0.39179688 0.88150191 0.66718754] | 13C NMR | 101 MHz | CDCl3 | 168.5 (C), 151.2 (C), 130.8 (C), 130.4 (CH), 116.0 (2 C), 113.5 (CH), 69.0 (CH2), 58.1 (OCH3), 56.4 (OCH3), 20.5 (CH3) | null | [(168.5, None, None), (151.2, None, None), (130.8, None, None), (130.4, None, None), (116.0, None, None), (113.5, None, None), (69.0, None, None), (58.1, None, None), (56.4, None, None), (20.5, None, None)] | 11 | 11 | 10 |
10.1002_adsc.202200550 | O(Cc1c(C(=C)c2cc(OC)c(OC)c(OC)c2)ccc(OC)c1OC(C)=O)C | 24 | 24 | [0.1201295 0.70000003 0.34823744 0.78750001] | [0.36701631 0.69921882 0.88150191 0.81718753] | 1H NMR | 300 MHz | CDCl3 | 7.06 (d, J = 8.4 Hz, 1H), 6.91 (d, J = 8.4 Hz, 1H), 6.48 (s, 2H), 5.69 (s, 1H), 5.19 (s, 1H), 4.17 (s, 2H), 3.81 (s, 3H), 3.80 (s, 3H), 3.74 (s, 6H), 3.07 (s, 3H), 2.27 (s, 3H) | null | [('d', ['8.4Hz'], '1H', 7.06, 7.06), ('d', ['8.4Hz'], '1H', 6.91, 6.91), ('s', [], '2H', 6.48, 6.48), ('s', [], '1H', 5.69, 5.69), ('s', [], '1H', 5.19, 5.19), ('s', [], '2H', 4.17, 4.17), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.8, 3.8), ('s', [], '6H', 3.74, 3.74), ('s', [], '3H', 3.07, 3.07), ('s', [], '3H', 2... | 26 | 10 | 26 |
10.1002_adsc.202200550 | O(Cc1c(C(=C)c2cc(OC)c(OC)c(OC)c2)ccc(OC)c1O)C | 25 | 25 | [0.12123413 0.09101563 0.36287391 0.18203126] | [0.38027198 0.08666993 0.88150191 0.20429688] | 1H NMR | 300 MHz | CDCl3 | 7.04 (s, 1H), 6.82 (d, J = 8.3 Hz, 1H), 6.72 (d, J = 8.3 Hz, 1H), 6.49 (s, 2H), 5.66 (s, 1H), 5.14 (s, 1H), 4.40 (s, 2H), 3.88 (s, 3H), 3.81 (s, 3H), 3.75 (s, 6H), 3.20 (s, 3H) | null | [('s', [], '1H', 7.04, 7.04), ('d', ['8.3Hz'], '1H', 6.82, 6.82), ('d', ['8.3Hz'], '1H', 6.72, 6.72), ('s', [], '2H', 6.49, 6.49), ('s', [], '1H', 5.66, 5.66), ('s', [], '1H', 5.14, 5.14), ('s', [], '2H', 4.4, 4.4), ('s', [], '3H', 3.88, 3.88), ('s', [], '3H', 3.81, 3.81), ('s', [], '6H', 3.75, 3.75), ('s', [], '3H', 3... | 24 | 10 | 24 |
10.1002_adsc.202200550 | O(c1ccc2c(c1O)COC2(C)c1cc(OC)c(OC)c(OC)c1)C | 25 | 25 | [0.13697524 0.34960941 0.36729248 0.43554691] | [0.38524286 0.34804689 0.88039733 0.44882815] | 1H NMR | 300 MHz | CDCl3 | 6.83 (d, J = 8.1 Hz, 1H), 6.76 (d, J = 8.1 Hz, 1H), 6.73 (s, 2H), 5.69 (s, 1H), 5.17 (q, J = 12.5 Hz, 2H), 3.91 (s, 3H), 3.86 (s, 6H), 3.83 (s, 3H), 1.83 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 6.83, 6.83), ('d', ['8.1Hz'], '1H', 6.76, 6.76), ('s', [], '2H', 6.73, 6.73), ('s', [], '1H', 5.69, 5.69), ('q', ['12.5Hz'], '2H', 5.17, 5.17), ('s', [], '3H', 3.91, 3.91), ('s', [], '6H', 3.86, 3.86), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 1.83, 1.83)] | 22 | 9 | 22 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C(=C)c2ccccc2CO)cc1OC)C | 26 | 26 | [0.11847253 0.29394533 0.30791814 0.38730471] | [0.32476386 0.29023438 0.87929265 0.40820316] | 1H NMR | 300 MHz | CDCl3 | 7.48 (d, J = 7.4 Hz, 1H), 7.30 (m, 3H), 6.47 (s, 2H), 5.72 (s, 1H), 5.20 (s, 1H), 4.45 (s, 2H), 3.82 (s, 3H), 3.74 (s, 6H), 1.85 (d, J = 6.5 Hz, 1H) | null | [('d', ['7.4Hz'], '1H', 7.48, 7.48), ('m', [], '3H', 7.3, 7.3), ('s', [], '2H', 6.47, 6.47), ('s', [], '1H', 5.72, 5.72), ('s', [], '1H', 5.2, 5.2), ('s', [], '2H', 4.45, 4.45), ('s', [], '3H', 3.82, 3.82), ('s', [], '6H', 3.74, 3.74), ('d', ['6.5Hz'], '1H', 1.85, 1.85)] | 20 | 10 | 20 |
10.1002_adsc.202200550 | O(c1c(OC)cc(C2(C)OCc3ccccc32)cc1OC)C | 26 | 26 | [0.10666671 0.50234376 0.30156646 0.59140627] | [0.31951684 0.49843751 0.88039733 0.60625003] | 1H NMR | 300 MHz | CDCl3 | 7.33-7.14 (m, 4H), 6.70 (s, 2H), 5.14 (s, 2H), 3.83 (s, 6H), 3.80 (s, 3H), 1.84 (s, 3H) | null | [('m', [], '4H', 7.33, 7.14), ('s', [], '2H', 6.7, 6.7), ('s', [], '2H', 5.14, 5.14), ('s', [], '6H', 3.83, 3.83), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 1.84, 1.84)] | 20 | 9 | 20 |
10.1002_adsc.202200550 | CC1C=C(c2ccccc2)c2ccccc21 | 27 | 27 | [0.1187487 0.49296878 0.266218 0.57421879] | [0.28278759 0.49335942 0.88039733 0.60820315] | 1H NMR | 300 MHz | CDCl3 | 7.61 (d, J = 6.9 Hz, 2H), 7.55 (d, J = 6.7 Hz, 1H), 7.52-7.41 (m, 3H), 7.38 (d, J = 7.2 Hz, 1H), 7.34-7.26 (m, 2H), 6.52 (d, J = 2.1 Hz, 1H), 3.61 (qd, J = 7.4, 1.7 Hz, 1H), 1.41 (d, J = 7.4 Hz, 3H) | null | [('d', ['6.9Hz'], '2H', 7.61, 7.61), ('d', ['6.7Hz'], '1H', 7.55, 7.55), ('m', [], '3H', 7.52, 7.41), ('d', ['7.2Hz'], '1H', 7.38, 7.38), ('m', [], '2H', 7.34, 7.26), ('d', ['2.1Hz'], '1H', 6.52, 6.52), ('qd', ['7.4Hz', '1.7Hz'], '1H', 3.61, 3.61), ('d', ['7.4Hz'], '3H', 1.41, 1.41)] | 14 | 10 | 14 |
10.1002_adsc.202200550 | CC1C=C(c2ccccc2)c2ccccc21 | 27 | 27 | [0.1187487 0.49296878 0.266218 0.57421879] | [0.28278759 0.49335942 0.88039733 0.60820315] | 13C NMR | 101 MHz | CDCl3 | 150.4 (C), 143.2 (C), 142.2 (C), 138.2 (CH), 136.2 (C), 128.7 (2CH), 127.9 (2CH), 127.7 (CH), 126.5 (CH), 125.2 (CH), 123.1 (CH), 120.5 (CH), 44.2 (CH), 16.4 (CH3) | null | [(150.4, None, None), (143.2, None, None), (142.2, None, None), (138.2, None, None), (136.2, None, None), (128.7, None, None), (127.9, None, None), (127.7, None, None), (126.5, None, None), (125.2, None, None), (123.1, None, None), (120.5, None, None), (44.2, None, None), (16.4, None, None)] | 16 | 14 | 14 |
10.1002_anie.201916710 | Cc1ccc(NC2CCCCC2)cc1 | 4 | 4 | [0.6278493 0.30703127 0.74310667 0.35546879] | [0.11525736 0.51640628 0.8826287 0.6164063 ] | 1H NMR | 500 MHz | CDCl3 | 6.97 (2 H, d, J = 8.1 Hz), 6.53 (2 H, d, J = 8.4 Hz), 3.22 (1 H, tt, J = 10.1, 3.6 Hz), 2.23 (3 H, s), 2.10-1.99 (2 H, m), 1.76 (2 H, dt, J = 13.2, 3.7 Hz), 1.65 (1 H, dt, J = 12.4, 3.5 Hz), 1.46-1.31 (2 H, m), 1.23 (1 H, ddd, J = 15.6, 9.7, 3.3 Hz), 1.18-1.08 (2 H, m) | null | [('d', ['8.1Hz'], '2H', 6.97, 6.97), ('d', ['8.4Hz'], '2H', 6.53, 6.53), ('tt', ['10.1Hz', '3.6Hz'], '1H', 3.22, 3.22), ('s', [], '3H', 2.23, 2.23), ('m', [], '2H', 2.1, 1.99), ('dt', ['13.2Hz', '3.7Hz'], '2H', 1.76, 1.76), ('dt', ['12.4Hz', '3.5Hz'], '1H', 1.65, 1.65), ('m', [], '2H', 1.46, 1.31), ('ddd', ['15.6Hz', '... | 19 | 8 | 18 |
10.1002_anie.201916710 | Cc1ccc(NC2CCCCC2)cc1 | 4 | 4 | [0.6278493 0.30703127 0.74310667 0.35546879] | [0.11525736 0.51640628 0.8826287 0.6164063 ] | 13C NMR | 125 MHz | CDCl3 | 145.2, 129.9, 126.3, 113.7, 52.2, 33.7, 26.1, 25.2, 20.5 | null | [(145.2, None, None), (129.9, None, None), (126.3, None, None), (113.7, None, None), (52.2, None, None), (33.7, None, None), (26.1, None, None), (25.2, None, None), (20.5, None, None)] | 13 | 9 | 9 |
10.1002_anie.201916710 | COc1cccc(NCCCCc2ccccc2)c1 | 5 | 5 | [0.65615815 0.45234376 0.88869491 0.50078128] | [0.11374082 0.5460938 0.88212326 0.89921878] | 13C NMR | 125 MHz | CDCl3 | 161.0, 149.9, 142.3, 130.0, 128.5, 128.4, 125.9, 106.0, 102.3, 98.7, 55.2, 43.9, 35.8, 29.2, 29.0 | null | [(161.0, None, None), (149.9, None, None), (142.3, None, None), (130.0, None, None), (128.5, None, None), (128.4, None, None), (125.9, None, None), (106.0, None, None), (102.3, None, None), (98.7, None, None), (55.2, None, None), (43.9, None, None), (35.8, None, None), (29.2, None, None), (29.0, None, None)] | 17 | 15 | 15 |
10.1002_anie.201916710 | CCCCCCCCCNc1ccc(OC)cc1 | 7 | 7 | [0.1185432 0.09394532 0.31013329 0.15078126] | [0.32327667 0.09433594 0.88161773 0.17285158] | 13C NMR | 125 MHz | CDCl3 | 152.0, 143.0, 115.0, 114.1, 55.9, 45.1, 32.0, 29.8, 29.7, 29.6, 29.4, 27.3, 22.8, 14.2 | null | [(152.0, None, None), (143.0, None, None), (115.0, None, None), (114.1, None, None), (55.9, None, None), (45.1, None, None), (32.0, None, None), (29.8, None, None), (29.7, None, None), (29.6, None, None), (29.4, None, None), (27.3, None, None), (22.8, None, None), (14.2, None, None)] | 16 | 14 | 14 |
10.1002_anie.201916710 | C(c1ccc(NCC)cc1)(OC(C)(C)C)=O | 9 | 9 | [0.63694858 0.20625001 0.8098346 0.26953127] | [0.11374082 0.30781253 0.8826287 0.66171881] | 1H NMR | 500 MHz | CDCl3 | 7.81 (2 H, d, J = 8.9 Hz), 6.52 (2 H, d, J = 8.9 Hz), 4.01 (1 H, s), 3.20 (2 H, q, J = 7.1 Hz), 1.57 (9 H, s), 1.26 (3 H, t, J = 7.2 Hz) | null | [('d', ['8.9Hz'], '2H', 7.81, 7.81), ('d', ['8.9Hz'], '2H', 6.52, 6.52), ('s', [], '1H', 4.01, 4.01), ('q', ['7.1Hz'], '2H', 3.2, 3.2), ('s', [], '9H', 1.57, 1.57), ('t', ['7.2Hz'], '3H', 1.26, 1.26)] | 19 | 6 | 19 |
10.1002_anie.201916710 | C(c1ccc(NCC)cc1)(OC(C)(C)C)=O | 9 | 9 | [0.63694858 0.20625001 0.8098346 0.26953127] | [0.11374082 0.30781253 0.8826287 0.66171881] | 13C NMR | 125 MHz | CDCl3 | 166.3, 151.8, 131.4, 120.2, 111.4, 79.9, 38.1, 28.5, 14.8 | null | [(166.3, None, None), (151.8, None, None), (131.4, None, None), (120.2, None, None), (111.4, None, None), (79.9, None, None), (38.1, None, None), (28.5, None, None), (14.8, None, None)] | 13 | 9 | 9 |
10.1002_anie.201916710 | CCCCCCCCCCCCCCCNc1ccc(C(F)(F)F)cc1 | 10 | 10 | [0.66778495 0.13671876 0.8578585 0.19882813] | [0.11424633 0.24277346 0.8826287 0.59609377] | 13C NMR | 125 MHz | CDCl3 | 150.9, 126.5 (q, 3JC-F = 3.5 Hz), 122.9 (q, 1JC-F = 270.0 Hz), 118.1 (q, 2JC-F = 32.2 Hz), 111.6, 43.5, 32.0, 29.7, 29.7, 29.6, 29.6, 29.4, 29.3, 27.1, 22.7, 14.1 | null | [(150.9, None, None), (126.5, 'q', 3.5), (122.9, 'q', 270.0), (118.1, 'q', 32.2), (111.6, None, None), (43.5, None, None), (32.0, None, None), (29.7, None, None), (29.7, None, None), (29.6, None, None), (29.6, None, None), (29.4, None, None), (29.3, None, None), (27.1, None, None), (22.7, None, None), (14.1, None, None... | 22 | 20 | 16 |
10.1002_anie.201916710 | CCCCCCCCCCCCCCCNc1ccc(C(F)(F)F)cc1 | 10 | 10 | [0.66778495 0.13671876 0.8578585 0.19882813] | [0.11424633 0.24277346 0.8826287 0.59609377] | 19F NMR | 471 MHz | CDCl3 | -60.9 | null | [(-60.9, None, None)] | 3 | 1 | 1 |
10.1002_anie.201916710 | CNc1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.67435665 0.13681641 0.7997243 0.19814455] | [0.11449909 0.24238282 0.88465084 0.59687505] | 1H NMR | 500 MHz | CDCl3 | 7.41 (2 H, d, J = 8.4 Hz), 6.60 (2 H, d, J = 8.4 Hz), 4.05 (1 H, brs), 2.87 (3 H, s) | null | [('d', ['8.4Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 6.6, 6.6), ('brs', [], '1H', 4.05, 4.05), ('s', [], '3H', 2.87, 2.87)] | 8 | 4 | 8 |
10.1002_anie.201916710 | CNc1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.67435665 0.13681641 0.7997243 0.19814455] | [0.11449909 0.24238282 0.88465084 0.59687505] | 13C NMR | 125 MHz | CDCl3 | 151.8, 126.7 (q, 3JC-F = 3.5 Hz), 125.2 (q, 1JC-F = 270.4 Hz), 118.8 (q, 2JC-F = 32.5 Hz), 111.6, 30.4 | null | [(151.8, None, None), (126.7, 'q', 3.5), (125.2, 'q', 270.4), (118.8, 'q', 32.5), (111.6, None, None), (30.4, None, None)] | 8 | 6 | 6 |
10.1002_anie.201916710 | CNc1ccc(C(F)(F)F)cc1 | 11 | 11 | [0.67435665 0.13681641 0.7997243 0.19814455] | [0.11449909 0.24238282 0.88465084 0.59687505] | 19F NMR | 471 MHz | CDCl3 | -61.0 | null | [(-61.0, None, None)] | 3 | 1 | 1 |
10.1002_anie.201916710 | CCCCCNc1cc(S(C)(=O)=O)ccc1 | 12 | 12 | [0.66879602 0.13652345 0.86897986 0.1888672 ] | [0.11475184 0.23476564 0.88212326 0.58710942] | 13C NMR | 125 MHz | CDCl3 | 149.2, 141.3, 130.1, 117.4, 114.9, 110.0, 44.5, 43.7, 29.3, 28.9, 22.5, 14.1 | null | [(149.2, None, None), (141.3, None, None), (130.1, None, None), (117.4, None, None), (114.9, None, None), (110.0, None, None), (44.5, None, None), (43.7, None, None), (29.3, None, None), (28.9, None, None), (22.5, None, None), (14.1, None, None)] | 12 | 12 | 12 |
10.1002_anie.201916710 | CC1(C)OB(c2cc(NCC(C)C)ccc2)OC1(C)C | 13 | 13 | [0.67738976 0.13505861 0.84926471 0.19248047] | [0.11424633 0.23496096 0.88465084 0.58828127] | 1H NMR | 500 MHz | CDCl3 | 7.20 (1 H, t, J = 7.6 Hz), 7.15 (1 H, d, J = 7.0 Hz), 7.07 (1 H, d, J = 2.0 Hz), 6.80-6.67 (1 H, m), 3.68 (1 H, brs), 2.97 (2 H, d, J = 6.7 Hz), 1.89 (1 H, dp, J = 13.3, 6.7 Hz), 1.35 (12 H, s), 0.99 (6 H, d, J = 6.7 Hz) | null | [('t', ['7.6Hz'], '1H', 7.2, 7.2), ('d', ['7.0Hz'], '1H', 7.15, 7.15), ('d', ['2.0Hz'], '1H', 7.07, 7.07), ('m', [], '1H', 6.8, 6.67), ('brs', [], '1H', 3.68, 3.68), ('d', ['6.7Hz'], '2H', 2.97, 2.97), ('dp', ['13.3Hz', '6.7Hz'], '1H', 1.89, 1.89), ('s', [], '12H', 1.35, 1.35), ('d', ['6.7Hz'], '6H', 0.99, 0.99)] | 26 | 9 | 26 |
10.1002_anie.201916710 | CC1(C)OB(c2cc(NCC(C)C)ccc2)OC1(C)C | 13 | 13 | [0.67738976 0.13505861 0.84926471 0.19248047] | [0.11424633 0.23496096 0.88465084 0.58828127] | 13C NMR | 125 MHz | CDCl3 | 148.1, 128.8, 123.6, 119.2, 115.4, 83.7, 51.8, 28.2, 25.0, 20.6 | null | [(148.1, None, None), (128.8, None, None), (123.6, None, None), (119.2, None, None), (115.4, None, None), (83.7, None, None), (51.8, None, None), (28.2, None, None), (25.0, None, None), (20.6, None, None)] | 16 | 11 | 10 |
10.1002_anie.201916710 | CC1(C)OB(c2cc(NCC(C)C)ccc2)OC1(C)C | 13 | 13 | [0.67738976 0.13505861 0.84926471 0.19248047] | [0.11424633 0.23496096 0.88465084 0.58828127] | 11B NMR | 160 MHz | CDCl3 | 31.0 | null | [(31.0, None, None)] | 1 | 1 | 1 |
10.1002_anie.201916710 | CCNc1ccccc1C#N | 15 | 15 | [0.68092835 0.13359376 0.7850644 0.19140627] | [0.11424633 0.23476564 0.8826287 0.58789066] | 1H NMR | 500 MHz | CDCl3 | 7.40-7.35 (m, 2H), 6.68-6.63 (m, 2H), 4.47 (brs, 1H), 3.48-3.10 (m, 2H), 1.31 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.4, 7.35), ('m', [], '2H', 6.68, 6.63), ('brs', [], '1H', 4.47, 4.47), ('m', [], '2H', 3.48, 3.1), ('t', ['7.2Hz'], '3H', 1.31, 1.31)] | 10 | 7 | 10 |
10.1002_anie.201916710 | CCNc1ccccc1C#N | 15 | 15 | [0.68092835 0.13359376 0.7850644 0.19140627] | [0.11424633 0.23476564 0.8826287 0.58789066] | 13C NMR | 125 MHz | CDCl3 | 150.4, 134.4, 132.9, 118.1, 116.4, 110.6, 95.6, 38.1, 14.6 | null | [(150.4, None, None), (134.4, None, None), (132.9, None, None), (118.1, None, None), (116.4, None, None), (110.6, None, None), (95.6, None, None), (38.1, None, None), (14.6, None, None)] | 9 | 9 | 9 |
10.1002_anie.201916710 | CNc1cccc2ccccc12 | 16 | 16 | [0.68547796 0.13320313 0.77040444 0.19804689] | [0.11424633 0.2419922 0.8826287 0.59687505] | 1H NMR | 500 MHz | CDCl3 | 7.88-7.75 (2 H, m), 7.45 (2 H, pd, J = 6.8, 1.4 Hz), 7.39 (1 H, t, J = 7.9 Hz), 7.26 (1 H, d, J = 8.2 Hz), 6.62 (1 H, d, J = 7.5 Hz), 4.44 (1 H, brs), 3.03 (3 H, s) | null | [('m', [], '2H', 7.88, 7.75), ('pd', ['6.8Hz', '1.4Hz'], '2H', 7.45, 7.45), ('t', ['7.9Hz'], '1H', 7.39, 7.39), ('d', ['8.2Hz'], '1H', 7.26, 7.26), ('d', ['7.5Hz'], '1H', 6.62, 6.62), ('brs', [], '1H', 4.44, 4.44), ('s', [], '3H', 3.03, 3.03)] | 11 | 9 | 11 |
10.1002_anie.201916710 | CNc1cccc2ccccc12 | 16 | 16 | [0.68547796 0.13320313 0.77040444 0.19804689] | [0.11424633 0.2419922 0.8826287 0.59687505] | 13C NMR | 125 MHz | CDCl3 | 144.6, 134.3, 128.8, 126.8, 125.8, 124.8, 123.6, 119.9, 117.4, 103.9, 31.2 | null | [(144.6, None, None), (134.3, None, None), (128.8, None, None), (126.8, None, None), (125.8, None, None), (124.8, None, None), (123.6, None, None), (119.9, None, None), (117.4, None, None), (103.9, None, None), (31.2, None, None)] | 11 | 11 | 11 |
10.1002_anie.201916710 | FC(C1C=C(NCCCCCCl)C=C(C(F)(F)F)C=1)(F)F | 17 | 17 | [0.65413606 0.14277345 0.87454054 0.2123047 ] | [0.11424633 0.25234377 0.88465084 0.60625003] | 13C NMR | 125 MHz | CDCl3 | 148.9, 132.5 (q, 2JC-F = 32.6 Hz), 123.7 (q, 1JC-F = 273.0 Hz), 111.8, 110.1 (q, 3JC-F = 4.3 Hz), 44.9, 43.5, 32.3, 28.5, 24.4 | null | [(148.9, None, None), (132.5, 'q', 32.6), (123.7, 'q', 273.0), (111.8, None, None), (110.1, 'q', 4.3), (44.9, None, None), (43.5, None, None), (32.3, None, None), (28.5, None, None), (24.4, None, None)] | 13 | 10 | 10 |
10.1002_anie.201916710 | FC(C1C=C(NCCCCCCl)C=C(C(F)(F)F)C=1)(F)F | 17 | 17 | [0.65413606 0.14277345 0.87454054 0.2123047 ] | [0.11424633 0.25234377 0.88465084 0.60625003] | 19F NMR | 471 MHz | CDCl3 | -63.2 | null | [(-63.2, None, None)] | 6 | 1 | 1 |
10.1002_anie.201916710 | COc1ccc(NC2CCCCC2)cc1 | 18 | 18 | [0.66475189 0.14326173 0.82449456 0.19755861] | [0.11424633 0.23671877 0.8826287 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 6.90-6.70 (2 H, m), 6.64-6.42 (2 H, m), 3.74 (3 H, s), 3.17 (1 H, tt, J = 10.2, 3.7 Hz), 2.76 (1 H, brs), 2.21-1.94 (2 H, m), 1.76 (2 H, dt, J = 13.9, 3.9 Hz), 1.69-1.56 (1 H, m), 1.44-1.29 (2 H, m), 1.28-1.18 (1 H, m), 1.16-1.01 (2 H, m) | null | [('m', [], '2H', 6.9, 6.7), ('m', [], '2H', 6.64, 6.42), ('s', [], '3H', 3.74, 3.74), ('tt', ['10.2Hz', '3.7Hz'], '1H', 3.17, 3.17), ('brs', [], '1H', 2.76, 2.76), ('m', [], '2H', 2.21, 1.94), ('dt', ['13.9Hz', '3.9Hz'], '2H', 1.76, 1.76), ('m', [], '1H', 1.69, 1.56), ('m', [], '2H', 1.44, 1.29), ('m', [], '1H', 1.28, ... | 19 | 8 | 19 |
10.1002_anie.201916710 | O(c1ccc(NC2CCOCC2)cc1)C(F)F | 20 | 20 | [0.66727946 0.14277345 0.84825374 0.19921877] | [0.11424633 0.23671877 0.8826287 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 6.96 (2 H, d, J = 8.8 Hz), 6.56 (2 H, d, J = 8.9 Hz), 6.37 (1 H, t, J = 74.9 Hz), 4.00 (2 H, dt, J = 11.8, 3.5 Hz), 3.63-3.26 (3 H, m), 2.02 (2 H, dd, J = 12.5, 2.3 Hz), 1.46 (2 H, qd, J = 11.1, 4.3 Hz) | null | [('d', ['8.8Hz'], '2H', 6.96, 6.96), ('d', ['8.9Hz'], '2H', 6.56, 6.56), ('t', ['74.9Hz'], '1H', 6.37, 6.37), ('dt', ['11.8Hz', '3.5Hz'], '2H', 4.0, 4.0), ('m', [], '3H', 3.63, 3.26), ('dd', ['12.5Hz', '2.3Hz'], '2H', 2.02, 2.02), ('qd', ['11.1Hz', '4.3Hz'], '2H', 1.46, 1.46)] | 15 | 7 | 14 |
10.1002_anie.201916710 | O(c1ccc(NC2CCOCC2)cc1)C(F)F | 20 | 20 | [0.66727946 0.14277345 0.84825374 0.19921877] | [0.11424633 0.23671877 0.8826287 0.59062503] | 13C NMR | 125 MHz | CDCl3 | 144.8, 142.5, 121.7,116.6 (t, 1JC-F = 258.9 Hz), 114.0, 67.0, 49.6, 33.6 | null | [(144.8, None, None), (142.5, None, None), (121.7, None, None), (116.6, 't', 258.9), (114.0, None, None), (67.0, None, None), (49.6, None, None), (33.6, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | O(c1ccc(NC2CCOCC2)cc1)C(F)F | 20 | 20 | [0.66727946 0.14277345 0.84825374 0.19921877] | [0.11424633 0.23671877 0.8826287 0.59062503] | 19F NMR | 471 MHz | CDCl3 | -80.1 (d, J = 74.8 Hz) | null | [(-80.1, 'd', 74.8)] | 2 | 1 | 1 |
10.1002_anie.201916710 | c1ccc(NC2CCCCC2)cc1 | 21 | 21 | [0.67536767 0.14238282 0.7916361 0.19277345] | [0.11424633 0.23671877 0.88363977 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 7.16 (2 H, t, J = 7.8 Hz), 6.67 (1 H, t, J = 7.3 Hz), 6.60 (2 H, d, J = 7.9 Hz), 3.51 (1 H, brs), 3.26 (1 H, tt, J = 10.2, 3.8 Hz), 2.07 (2 H, dd, J = 13.0, 4.1 Hz), 1.87-1.72 (2 H, m), 1.71-1.60 (1 H, m), 1.49-1.33 (2 H, m), 1.31-1.09 (3 H, m) | null | [('t', ['7.8Hz'], '2H', 7.16, 7.16), ('t', ['7.3Hz'], '1H', 6.67, 6.67), ('d', ['7.9Hz'], '2H', 6.6, 6.6), ('brs', [], '1H', 3.51, 3.51), ('tt', ['10.2Hz', '3.8Hz'], '1H', 3.26, 3.26), ('dd', ['13.0Hz', '4.1Hz'], '2H', 2.07, 2.07), ('m', [], '2H', 1.87, 1.72), ('m', [], '1H', 1.71, 1.6), ('m', [], '2H', 1.49, 1.33), ('... | 17 | 8 | 17 |
10.1002_anie.201916710 | c1ccc(NC2CCCCC2)cc1 | 21 | 21 | [0.67536767 0.14238282 0.7916361 0.19277345] | [0.11424633 0.23671877 0.88363977 0.59062503] | 13C NMR | 125 MHz | CDCl3 | 147.5, 129.4, 117.0, 113.3, 51.8, 33.6, 26.1, 25.2 | null | [(147.5, None, None), (129.4, None, None), (117.0, None, None), (113.3, None, None), (51.8, None, None), (33.6, None, None), (26.1, None, None), (25.2, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | Cc1ccc(NC2CCOCC2)cc1 | 22 | 22 | [0.66525737 0.14267579 0.80477945 0.1942383 ] | [0.11424633 0.23613282 0.88465084 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 7.00 (2 H, d, J = 8.1 Hz), 6.56 (2 H, d, J = 8.1 Hz), 4.01 (2 H, dt, J = 11.7, 3.2 Hz), 3.50 (3H, dtd, J = 17.8, 11.0, 10.4, 4.1 Hz), 2.25 (3 H, s), 2.04 (2 H, dd, J = 12.7, 2.3 Hz), 1.46 (2 H, qd, J = 11.0, 4.3 Hz) | null | [('d', ['8.1Hz'], '2H', 7.0, 7.0), ('d', ['8.1Hz'], '2H', 6.56, 6.56), ('dt', ['11.7Hz', '3.2Hz'], '2H', 4.01, 4.01), ('dtd', ['17.8Hz', '11.0Hz', '10.4Hz', '4.1Hz'], '3H', 3.5, 3.5), ('s', [], '3H', 2.25, 2.25), ('dd', ['12.7Hz', '2.3Hz'], '2H', 2.04, 2.04), ('qd', ['11.0Hz', '4.3Hz'], '2H', 1.46, 1.46)] | 17 | 7 | 16 |
10.1002_anie.201916710 | Cc1ccc(NC2CCOCC2)cc1 | 22 | 22 | [0.66525737 0.14267579 0.80477945 0.1942383 ] | [0.11424633 0.23613282 0.88465084 0.59062503] | 13C NMR | 125 MHz | CDCl3 | 144.5, 129.9, 126.9, 113.8, 67.2, 49.6, 33.8, 20.5 | null | [(144.5, None, None), (129.9, None, None), (126.9, None, None), (113.8, None, None), (67.2, None, None), (49.6, None, None), (33.8, None, None), (20.5, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | Fc1ccc(NC2CCCCC2)cc1 | 23 | 23 | [0.67031252 0.1435547 0.8098346 0.19941407] | [0.11424633 0.23671877 0.8826287 0.59062503] | 1H NMR | 500 MHz | CDCl3 | 7.16-6.80 (2 H, m), 6.73-6.43 (2 H, m), 3.39 (1 H, brs), 3.17 (1 H, tt, J = 10.2, 3.7 Hz), 2.04 (2 H, dd, J = 13.0, 3.6 Hz), 1.76 (2 H, dt, J = 13.5, 3.9 Hz), 1.65 (1 H, dt, J = 12.7, 3.7 Hz), 1.44-1.31 (2 H, m), 1.29-1.05 (3 H, m) | null | [('m', [], '2H', 7.16, 6.8), ('m', [], '2H', 6.73, 6.43), ('brs', [], '1H', 3.39, 3.39), ('tt', ['10.2Hz', '3.7Hz'], '1H', 3.17, 3.17), ('dd', ['13.0Hz', '3.6Hz'], '2H', 2.04, 2.04), ('dt', ['13.5Hz', '3.9Hz'], '2H', 1.76, 1.76), ('dt', ['12.7Hz', '3.7Hz'], '1H', 1.65, 1.65), ('m', [], '2H', 1.44, 1.31), ('m', [], '3H'... | 16 | 7 | 16 |
10.1002_anie.201916710 | Fc1ccc(NC2CCCCC2)cc1 | 23 | 23 | [0.67031252 0.1435547 0.8098346 0.19941407] | [0.11424633 0.23671877 0.8826287 0.59062503] | 13C NMR | 125 MHz | CDCl3 | 155.7 (d, 1JC-F = 234.4 Hz), 143.8, 115.8 (d, 2JC-F = 22.0 Hz), 114.2 (d, 3JC-F = 7.3 Hz), 52.6, 33.6, 26.1, 25.2 | null | [(155.7, 'd', 234.4), (143.8, None, None), (115.8, 'd', 22.0), (114.2, 'd', 7.3), (52.6, None, None), (33.6, None, None), (26.1, None, None), (25.2, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | Fc1ccc(NC2CCCCC2)cc1 | 23 | 23 | [0.67031252 0.1435547 0.8098346 0.19941407] | [0.11424633 0.23671877 0.8826287 0.59062503] | 19F NMR | 471 MHz | CDCl3 | -128.7 (t, J = 4.8 Hz) | null | [(-128.7, 't', 4.8)] | 1 | 1 | 1 |
10.1002_anie.201916710 | Clc1ccc(NC2CCCCC2)cc1 | 24 | 24 | [0.66424635 0.14375001 0.8098346 0.19921877] | [0.11424633 0.23632814 0.8826287 0.59023439] | 1H NMR | 500 MHz | CDCl3 | 7.22-6.75 (2 H, m), 6.64-6.16 (2 H, m), 3.52 (1 H, brs), 3.20 (1 H, tt, J = 10.2, 3.7 Hz), 2.03 (2 H, dd, J = 12.8, 3.1 Hz), 1.76 (2 H, dt, J = 13.3, 3.7 Hz), 1.66 (1 H, dt, J = 12.8, 3.7 Hz), 1.45-1.30 (2 H, m), 1.29-1.05 (3 H, m) | null | [('m', [], '2H', 7.22, 6.75), ('m', [], '2H', 6.64, 6.16), ('brs', [], '1H', 3.52, 3.52), ('tt', ['10.2Hz', '3.7Hz'], '1H', 3.2, 3.2), ('dd', ['12.8Hz', '3.1Hz'], '2H', 2.03, 2.03), ('dt', ['13.3Hz', '3.7Hz'], '2H', 1.76, 1.76), ('dt', ['12.8Hz', '3.7Hz'], '1H', 1.66, 1.66), ('m', [], '2H', 1.45, 1.3), ('m', [], '3H', ... | 16 | 7 | 16 |
10.1002_anie.201916710 | Clc1ccc(NC2CCCCC2)cc1 | 24 | 24 | [0.66424635 0.14375001 0.8098346 0.19921877] | [0.11424633 0.23632814 0.8826287 0.59023439] | 13C NMR | 125 MHz | CDCl3 | 146.0, 129.2, 121.4, 114.3, 52.0, 33.440, 26.0, 25.1 | null | [(146.0, None, None), (129.2, None, None), (121.4, None, None), (114.3, None, None), (52.0, None, None), (33.44, None, None), (26.0, None, None), (25.1, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | Brc1ccc(NC2CCCCC2)cc1 | 25 | 25 | [0.66424635 0.14365235 0.8098346 0.19931641] | [0.11424633 0.23652345 0.8826287 0.58984379] | 1H NMR | 500 MHz | CDCl3 | 7.32-6.82 (2 H, m), 6.68-6.24 (2 H, m), 3.57 (1 H, brs), 3.20 (1 H, tt, J = 10.2, 3.7 Hz), 2.03 (2 H, dd, J = 13.2, 4.0 Hz), 1.76 (2 H, dt, J = 13.6, 3.8 Hz), 1.65 (1 H, dt, J = 12.8, 3.7 Hz), 1.48-1.30 (2 H, m), 1.29-1.03 (3 H, m) | null | [('m', [], '2H', 7.32, 6.82), ('m', [], '2H', 6.68, 6.24), ('brs', [], '1H', 3.57, 3.57), ('tt', ['10.2Hz', '3.7Hz'], '1H', 3.2, 3.2), ('dd', ['13.2Hz', '4.0Hz'], '2H', 2.03, 2.03), ('dt', ['13.6Hz', '3.8Hz'], '2H', 1.76, 1.76), ('dt', ['12.8Hz', '3.7Hz'], '1H', 1.65, 1.65), ('m', [], '2H', 1.48, 1.3), ('m', [], '3H', ... | 16 | 7 | 16 |
10.1002_anie.201916710 | Brc1ccc(NC2CCCCC2)cc1 | 25 | 25 | [0.66424635 0.14365235 0.8098346 0.19931641] | [0.11424633 0.23652345 0.8826287 0.58984379] | 13C NMR | 125 MHz | CDCl3 | 146.4, 132.0, 114.8, 108.3, 51.9, 33.4, 25.0, 25.1 | null | [(146.4, None, None), (132.0, None, None), (114.8, None, None), (108.3, None, None), (51.9, None, None), (33.4, None, None), (25.0, None, None), (25.1, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | S(c1cccc(NC2CCCCC2)c1)(C)(=O)=O | 28 | 28 | [0.66626844 0.14257813 0.8462317 0.18964845] | [0.11475184 0.22929689 0.8841453 0.58398441] | 1H NMR | 500 MHz | CDCl3 | 7.28 (1 H, t, J = 7.9 Hz), 7.13 (1 H, d, J = 7.6 Hz), 7.06 (1 H, t, J = 1.9 Hz), 6.76 (1 H, dd, J = 8.2, 1.8 Hz), 4.16 (1 H, brs), 3.29 (1 H, td, J = 10.0, 4.9 Hz), 3.02 (3 H, s), 2.02 (2 H, d, J = 9.6 Hz), 1.75 (2 H, dt, J = 12.9, 3.2 Hz), 1.65 (1 H, d, J = 12.9 Hz), 1.38 (2 H, q, J = 12.1 Hz), 1.19 (3 H, dq, J = 25.0... | null | [('t', ['7.9Hz'], '1H', 7.28, 7.28), ('d', ['7.6Hz'], '1H', 7.13, 7.13), ('t', ['1.9Hz'], '1H', 7.06, 7.06), ('dd', ['8.2Hz', '1.8Hz'], '1H', 6.76, 6.76), ('brs', [], '1H', 4.16, 4.16), ('td', ['10.0Hz', '4.9Hz'], '1H', 3.29, 3.29), ('s', [], '3H', 3.02, 3.02), ('d', ['9.6Hz'], '2H', 2.02, 2.02), ('dt', ['12.9Hz', '3.2... | 19 | 10 | 19 |
10.1002_anie.201916710 | S(c1cccc(NC2CCCCC2)c1)(C)(=O)=O | 28 | 28 | [0.66626844 0.14257813 0.8462317 0.18964845] | [0.11475184 0.22929689 0.8841453 0.58398441] | 13C NMR | 125 MHz | CDCl3 | 148.1, 141.4, 130.3, 117.7, 114.8, 110.5, 51.6, 44.5, 3.20, 25.8, 24.9 | null | [(148.1, None, None), (141.4, None, None), (130.3, None, None), (117.7, None, None), (114.8, None, None), (110.5, None, None), (51.6, None, None), (44.5, None, None), (3.2, None, None), (25.8, None, None), (24.9, None, None)] | 13 | 11 | 11 |
10.1002_anie.201916710 | Cc1cc(NC(C)C)cc(C)c1C | 29 | 29 | [0.67536767 0.13476563 0.79062503 0.19863283] | [0.11424633 0.25410157 0.8826287 0.6085938 ] | 1H NMR | 500 MHz | CDCl3 | 6.31 (2 H, s), 3.60 (1 H, hept, J = 6.3 Hz), 2.22 (6 H, s), 2.07 (3 H, s), 1.19 (6 H, d, J = 6.3 Hz) | null | [('s', [], '2H', 6.31, 6.31), ('hept', ['6.3Hz'], '1H', 3.6, 3.6), ('s', [], '6H', 2.22, 2.22), ('s', [], '3H', 2.07, 2.07), ('d', ['6.3Hz'], '6H', 1.19, 1.19)] | 19 | 6 | 18 |
10.1002_anie.201916710 | Cc1cc(NC(C)C)cc(C)c1C | 29 | 29 | [0.67536767 0.13476563 0.79062503 0.19863283] | [0.11424633 0.25410157 0.8826287 0.6085938 ] | 13C NMR | 125 MHz | CDCl3 | 145.1, 137.3, 123.7, 113.2, 44.5, 23.3, 21.0, 14.5 | null | [(145.1, None, None), (137.3, None, None), (123.7, None, None), (113.2, None, None), (44.5, None, None), (23.3, None, None), (21.0, None, None), (14.5, None, None)] | 12 | 8 | 8 |
10.1002_anie.201916710 | COc1ccc(NC23CC4CC(CC(C4)C2)C3)cc1 | 30 | 30 | [0.66829048 0.14394532 0.83915441 0.20371094] | [0.11424633 0.24414064 0.88212326 0.62617192] | 1H NMR | 300 MHz | CDCl3 | 6.82 (2 H, d, J = 8.7 Hz), 6.75 (2 H, d, J = 8.7 Hz), 3.76 (3 H, s), 2.62 (1 H, s), 2.08 (3H, s), 1.75 ( 6H, s), 1.63 (6 H, q, J = 10.8 Hz) | null | [('d', ['8.7Hz'], '2H', 6.82, 6.82), ('d', ['8.7Hz'], '2H', 6.75, 6.75), ('s', [], '3H', 3.76, 3.76), ('s', [], '1H', 2.62, 2.62), ('s', [], '3H', 2.08, 2.08), ('s', [], '6H', 1.75, 1.75), ('q', ['10.8Hz'], '6H', 1.63, 1.63)] | 23 | 7 | 23 |
10.1002_anie.201916710 | COc1ccc(NC23CC4CC(CC(C4)C2)C3)cc1 | 30 | 30 | [0.66829048 0.14394532 0.83915441 0.20371094] | [0.11424633 0.24414064 0.88212326 0.62617192] | 13C NMR | 125 MHz | CDCl3 | 155.0, 138.4, 124.4, 114.0, 55.69, 52.8, 43.9, 36.6, 29.9 | null | [(155.0, None, None), (138.4, None, None), (124.4, None, None), (114.0, None, None), (55.69, None, None), (52.8, None, None), (43.9, None, None), (36.6, None, None), (29.9, None, None)] | 17 | 9 | 9 |
10.1002_anie.201916710 | Cc1ccc(NC23CC4CC(CC(C4)C2)C3)cc1 | 31 | 31 | [0.66829048 0.14394532 0.81488975 0.20234376] | [0.11424633 0.23613282 0.8826287 0.61875002] | 1H NMR | 500 MHz | CDCl3 | 6.98 (2 H, d, J = 7.9 Hz), 6.75 (2 H, d, J = 7.9 Hz), 2.71 (1 H, brs), 2.26 (3 H, s), 2.09 (3 H, s), 1.82 (6 H, s), 1.66 (6 H, q, J = 12.5 Hz) | null | [('d', ['7.9Hz'], '2H', 6.98, 6.98), ('d', ['7.9Hz'], '2H', 6.75, 6.75), ('brs', [], '1H', 2.71, 2.71), ('s', [], '3H', 2.26, 2.26), ('s', [], '3H', 2.09, 2.09), ('s', [], '6H', 1.82, 1.82), ('q', ['12.5Hz'], '6H', 1.66, 1.66)] | 23 | 7 | 23 |
10.1002_anie.201916710 | Cc1ccc(NC23CC4CC(CC(C4)C2)C3)cc1 | 31 | 31 | [0.66829048 0.14394532 0.81488975 0.20234376] | [0.11424633 0.23613282 0.8826287 0.61875002] | 13C NMR | 125 MHz | CDCl3 | 143.2, 129.6, 129.3, 121.0, 52.5, 43.8, 36.6, 29.9, 20.7 | null | [(143.2, None, None), (129.6, None, None), (129.3, None, None), (121.0, None, None), (52.5, None, None), (43.8, None, None), (36.6, None, None), (29.9, None, None), (20.7, None, None)] | 17 | 9 | 9 |
10.1002_anie.201916710 | Cc1cc(NC23CC4CC(CC(C4)C2)C3)cc(C)c1C | 33 | 33 | [0.67233461 0.14238282 0.81994489 0.20820313] | [0.11424633 0.24414064 0.88465084 0.62617192] | 1H NMR | 500 MHz | CDCl3 | 6.54 (2 H, s), 2.23 (6 H, s), 2.10 (6 H, s), 1.84 (6 H, s), 1.66 (6 H, q, J = 10.7 Hz) | null | [('s', [], '2H', 6.54, 6.54), ('s', [], '6H', 2.23, 2.23), ('s', [], '6H', 2.1, 2.1), ('s', [], '6H', 1.84, 1.84), ('q', ['10.7Hz'], '6H', 1.66, 1.66)] | 27 | 7 | 26 |
10.1002_anie.201916710 | Cc1cc(NC23CC4CC(CC(C4)C2)C3)cc(C)c1C | 33 | 33 | [0.67233461 0.14238282 0.81994489 0.20820313] | [0.11424633 0.24414064 0.88465084 0.62617192] | 13C NMR | 125 MHz | CDCl3 | 142.9, 136.6, 126.9, 120.4, 43.8, 36.6, 29.9, 20.9, 14.7 | null | [(142.9, None, None), (136.6, None, None), (126.9, None, None), (120.4, None, None), (43.8, None, None), (36.6, None, None), (29.9, None, None), (20.9, None, None), (14.7, None, None)] | 19 | 10 | 9 |
10.1002_anie.201916710 | COc1ccc(N(C)CC(C)C)cc1 | 34 | 34 | [0.65615815 0.13476563 0.81590077 0.19472658] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 1H NMR | 500 MHz | CDCl3 | 6.85 (2 H, d, J = 8.9 Hz), 6.69 (2 H, d, J = 8.9 Hz), 3.78 (3 H, s), 3.02 (2 H, d, J = 7.3 Hz), 2.91 (3 H, s), 2.03 (1 H, dp, J = 13.4, 6.3 Hz), 0.94 (6 H, d, J = 6.8 Hz) | null | [('d', ['8.9Hz'], '2H', 6.85, 6.85), ('d', ['8.9Hz'], '2H', 6.69, 6.69), ('s', [], '3H', 3.78, 3.78), ('d', ['7.3Hz'], '2H', 3.02, 3.02), ('s', [], '3H', 2.91, 2.91), ('dp', ['13.4Hz', '6.3Hz'], '1H', 2.03, 2.03), ('d', ['6.8Hz'], '6H', 0.94, 0.94)] | 19 | 7 | 19 |
10.1002_anie.201916710 | COc1ccc(N(C)CC(C)C)cc1 | 34 | 34 | [0.65615815 0.13476563 0.81590077 0.19472658] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 13C NMR | 125 MHz | CDCl3 | 151.2, 145.1, 114.9, 113.8, 62.2, 56.0, 39.9, 27.5, 20.6 | null | [(151.2, None, None), (145.1, None, None), (114.9, None, None), (113.8, None, None), (62.2, None, None), (56.0, None, None), (39.9, None, None), (27.5, None, None), (20.6, None, None)] | 12 | 9 | 9 |
10.1002_anie.201916710 | COc1ccc(N(C)Cc2ccc(I)cc2)cc1 | 35 | 35 | [0.64554232 0.13554689 0.84370412 0.20078125] | [0.11424633 0.25429689 0.88465084 0.6089844 ] | 1H NMR | 500 MHz | CDCl3 | 7.64 (2 H, d, J = 8.1 Hz), 7.01 (2 H, d, J = 8.0 Hz), 6.83 (2 H, d, J = 9.0 Hz), 6.72 (2 H, d, J = 9.1 Hz), 4.36 (2 H, s), 3.77 (3 H, s), 2.91 (3 H, s) | null | [('d', ['8.1Hz'], '2H', 7.64, 7.64), ('d', ['8.0Hz'], '2H', 7.01, 7.01), ('d', ['9.0Hz'], '2H', 6.83, 6.83), ('d', ['9.1Hz'], '2H', 6.72, 6.72), ('s', [], '2H', 4.36, 4.36), ('s', [], '3H', 3.77, 3.77), ('s', [], '3H', 2.91, 2.91)] | 16 | 7 | 16 |
10.1002_anie.201916710 | COc1ccc(N(C)Cc2ccc(I)cc2)cc1 | 35 | 35 | [0.64554232 0.13554689 0.84370412 0.20078125] | [0.11424633 0.25429689 0.88465084 0.6089844 ] | 13C NMR | 125 MHz | CDCl3 | 152.1, 144.6, 139.1, 137.6, 129.3, 114.9, 114.8, 92.1, 57.7, 55.9, 39.3 | null | [(152.1, None, None), (144.6, None, None), (139.1, None, None), (137.6, None, None), (129.3, None, None), (114.9, None, None), (114.8, None, None), (92.1, None, None), (57.7, None, None), (55.9, None, None), (39.3, None, None)] | 15 | 11 | 11 |
10.1002_anie.201916710 | CN(CCC(F)(F)F)c1ccc(Cl)cc1 | 36 | 36 | [0.66727946 0.13300782 0.8330883 0.1935547 ] | [0.11424633 0.24687501 0.88465084 0.6007813 ] | 1H NMR | 500 MHz | CDCl3 | 7.20 (d, J = 9.0 Hz, 2H), 6.61 (d, J = 9.0 Hz, 2H), 4.05-3.19 (m, 2H), 2.93 (s, 3H), 2.52-2.20 (m, 2H) | null | [('d', ['9.0Hz'], '2H', 7.2, 7.2), ('d', ['9.0Hz'], '2H', 6.61, 6.61), ('m', [], '2H', 4.05, 3.19), ('s', [], '3H', 2.93, 2.93), ('m', [], '2H', 2.52, 2.2)] | 11 | 5 | 11 |
10.1002_anie.201916710 | CN(CCC(F)(F)F)c1ccc(Cl)cc1 | 36 | 36 | [0.66727946 0.13300782 0.8330883 0.1935547 ] | [0.11424633 0.24687501 0.88465084 0.6007813 ] | 13C NMR | 125 MHz | CDCl3 | 146.8, 129.4, 126.5 (q, 1JC-F = 276.9 Hz), 122.2, 113.6, 46.1 (q, 3JC-F = 3.7 Hz), 38.6, 30.7 (q, 2JC-F = 27.3 Hz) | null | [(146.8, None, None), (129.4, None, None), (126.5, 'q', 276.9), (122.2, None, None), (113.6, None, None), (46.1, 'q', 3.7), (38.6, None, None), (30.7, 'q', 27.3)] | 10 | 8 | 8 |
10.1002_anie.201916710 | CN(CCC(F)(F)F)c1ccc(Cl)cc1 | 36 | 36 | [0.66727946 0.13300782 0.8330883 0.1935547 ] | [0.11424633 0.24687501 0.88465084 0.6007813 ] | 19F NMR | 471 MHz | CDCl3 | -65.2 (t, J = 10.9 Hz) | null | [(-65.2, 't', 10.9)] | 3 | 1 | 1 |
10.1002_anie.201916710 | COc1ccc(N(C)CCc2ccc(F)cc2)cc1 | 37 | 37 | [0.68648903 0.13281251 0.9089155 0.19023439] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 1H NMR | 500 MHz | CDCl3 | 7.15 (2 H, d, J = 8.3, 5.6 Hz), 6.99 (2 H, t, J = 8.7 Hz), 6.87 (2 H, d, J = 9.0 Hz), 6.73 (2 H, d, J = 9.0 Hz), 3.78 (3 H, s), 3.47 (2 H, dd, J = 8.9, 6.5 Hz), 2.85 (3 H, s), 2.80 (2 H, dd, J = 8.8, 6.5 Hz) | null | [('d', ['8.3Hz', '5.6Hz'], '2H', 7.15, 7.15), ('t', ['8.7Hz'], '2H', 6.99, 6.99), ('d', ['9.0Hz'], '2H', 6.87, 6.87), ('d', ['9.0Hz'], '2H', 6.73, 6.73), ('s', [], '3H', 3.78, 3.78), ('dd', ['8.9Hz', '6.5Hz'], '2H', 3.47, 3.47), ('s', [], '3H', 2.85, 2.85), ('dd', ['8.8Hz', '6.5Hz'], '2H', 2.8, 2.8)] | 18 | 8 | 18 |
10.1002_anie.201916710 | COc1ccc(N(C)CCc2ccc(F)cc2)cc1 | 37 | 37 | [0.68648903 0.13281251 0.9089155 0.19023439] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 13C NMR | 125 MHz | CDCl3 | 161.6 (d, 1JC-F = 243.7 Hz), 151.8, 143.9, 135.8 (d, 4JC-F = 3.8 Hz), 130.3 (d, 3JC-F = 7.6 Hz), 115.4 (d, 2JC-F = 21.4 Hz), 115.0, 114.6, 56.1, 55.9, 39.3, 32.2 | null | [(161.6, 'd', 243.7), (151.8, None, None), (143.9, None, None), (135.8, 'd', 3.8), (130.3, 'd', 7.6), (115.4, 'd', 21.4), (115.0, None, None), (114.6, None, None), (56.1, None, None), (55.9, None, None), (39.3, None, None), (32.2, None, None)] | 16 | 12 | 12 |
10.1002_anie.201916710 | COc1ccc(N(C)CCc2ccc(F)cc2)cc1 | 37 | 37 | [0.68648903 0.13281251 0.9089155 0.19023439] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 19F NMR | 471 MHz | CDCl3 | -117.2 (ddd, J = 14.1, 8.8, 5.4 Hz) | null | [([-117.2, -117.2], 'ddd', ['14.1Hz', '8.8Hz', '5.4Hz'])] | 1 | 1 | 1 |
10.1002_anie.201916710 | COc1ccc(CCN(C)c2ccc(OC)cc2)cc1 | 38 | 38 | [0.64200373 0.13300782 0.87858462 0.18593752] | [0.11424633 0.2404297 0.8826287 0.59375004] | 1H NMR | 500 MHz | CDCl3 | 7.13 (2 H, d, J = 8.6 Hz), 6.87 (4 H, t, J = 8.2 Hz), 6.74 (2 H, d, J = 9.0 Hz), 3.81 (3 H, s), 3.79 (3 H, s), 3.55-3.38 (2 H, m), 2.87 (3H, s), 2.82-2.69 (2 H, m) | null | [('d', ['8.6Hz'], '2H', 7.13, 7.13), ('t', ['8.2Hz'], '4H', 6.87, 6.87), ('d', ['9.0Hz'], '2H', 6.74, 6.74), ('s', [], '3H', 3.81, 3.81), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 3.55, 3.38), ('s', [], '3H', 2.87, 2.87), ('m', [], '2H', 2.82, 2.69)] | 21 | 9 | 21 |
10.1002_anie.201916710 | COc1ccc(CCN(C)c2ccc(OC)cc2)cc1 | 38 | 38 | [0.64200373 0.13300782 0.87858462 0.18593752] | [0.11424633 0.2404297 0.8826287 0.59375004] | 13C NMR | 125 MHz | CDCl3 | 158.1, 151.7, 144.0, 132.1, 129.8, 115.0, 114.5, 114.0, 56.1, 55.9, 55.4, 39.2, 31.9 | null | [(158.1, None, None), (151.7, None, None), (144.0, None, None), (132.1, None, None), (129.8, None, None), (115.0, None, None), (114.5, None, None), (114.0, None, None), (56.1, None, None), (55.9, None, None), (55.4, None, None), (39.2, None, None), (31.9, None, None)] | 17 | 13 | 13 |
10.1002_anie.201916710 | CN1CCOc2ccccc21 | 39 | 39 | [0.7238971 0.13281251 0.80073532 0.19101563] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 1H NMR | 500 MHz | CDCl3 | 6.84 (1 H, t, J = 7.6 Hz), 6.77 (1 H, d, J = 7.8 Hz), 6.73-6.61 (2 H, m), 4.36-4.26 (2 H, m), 3.34-3.19 (2 H, m), 2.88 (3 H, s) | null | [('t', ['7.6Hz'], '1H', 6.84, 6.84), ('d', ['7.8Hz'], '1H', 6.77, 6.77), ('m', [], '2H', 6.73, 6.61), ('m', [], '2H', 4.36, 4.26), ('m', [], '2H', 3.34, 3.19), ('s', [], '3H', 2.88, 2.88)] | 11 | 7 | 11 |
10.1002_anie.201916710 | CN1CCOc2ccccc21 | 39 | 39 | [0.7238971 0.13281251 0.80073532 0.19101563] | [0.11424633 0.24687501 0.8826287 0.6007813 ] | 13C NMR | 125 MHz | CDCl3 | 144.4, 136.7, 121.6, 118.4, 116.0, 112.7, 65.0, 49.4, 38.9 | null | [(144.4, None, None), (136.7, None, None), (121.6, None, None), (118.4, None, None), (116.0, None, None), (112.7, None, None), (65.0, None, None), (49.4, None, None), (38.9, None, None)] | 9 | 9 | 9 |
10.1002_anie.201916710 | c1ccc2c(c1)CCN2C1CCCCC1 | 40 | 40 | [0.71783093 0.13320313 0.82095591 0.21953126] | [0.11424633 0.27851563 0.8826287 0.66210938] | 1H NMR | 500 MHz | CDCl3 | 7.10-7.04 (2 H, m), 6.60 (1 H, t, J = 7.3 Hz), 6.43 (1 H, d, J = 7.8 Hz), 3.44-3.29 (3 H, m), 2.96 (2 H, t, J = 8.4 Hz), 1.91-1.83 (4 H, m), 1.80-1.67 (1 H, m), 1.45-1.32 (4 H, m), 1.23-1.09 (1 H, m) | null | [('m', [], '2H', 7.1, 7.04), ('t', ['7.3Hz'], '1H', 6.6, 6.6), ('d', ['7.8Hz'], '1H', 6.43, 6.43), ('m', [], '3H', 3.44, 3.29), ('t', ['8.4Hz'], '2H', 2.96, 2.96), ('m', [], '4H', 1.91, 1.83), ('m', [], '1H', 1.8, 1.67), ('m', [], '4H', 1.45, 1.32), ('m', [], '1H', 1.23, 1.09)] | 19 | 10 | 19 |
10.1002_anie.201916710 | c1ccc2c(c1)CCN2C1CCCCC1 | 40 | 40 | [0.71783093 0.13320313 0.82095591 0.21953126] | [0.11424633 0.27851563 0.8826287 0.66210938] | 13C NMR | 125 MHz | CDCl3 | 151.3, 130.2, 127.3, 124.5, 116.7, 106.9, 54.7, 46.8, 28.8, 28.4, 26.2, 26.1 | null | [(151.3, None, None), (130.2, None, None), (127.3, None, None), (124.5, None, None), (116.7, None, None), (106.9, None, None), (54.7, None, None), (46.8, None, None), (28.8, None, None), (28.4, None, None), (26.2, None, None), (26.1, None, None)] | 14 | 12 | 12 |
10.1002_anie.201916710 | c1ccc2c(c1)OCCN2C1CCCCC1 | 41 | 41 | [0.72187506 0.13378907 0.80073532 0.22246095] | [0.11424633 0.27871095 0.8826287 0.6320313 ] | 13C NMR | 125 MHz | CDCl3 | 144.4, 135.1, 121.6, 116.9, 116.6, 112.1, 65.2, 55.9, 40.2, 29.2, 26.2, 26.1 | null | [(144.4, None, None), (135.1, None, None), (121.6, None, None), (116.9, None, None), (116.6, None, None), (112.1, None, None), (65.2, None, None), (55.9, None, None), (40.2, None, None), (29.2, None, None), (26.2, None, None), (26.1, None, None)] | 14 | 12 | 12 |
10.1002_anie.201916710 | Cc1ccc(N(CCCCc2ccccc2)c2ccc(C)cc2)cc1 | 42 | 42 | [0.66829048 0.13359376 0.87858462 0.23730471] | [0.11424633 0.29375001 0.8826287 0.6476563 ] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.24 (2 H, m), 7.26-7.13 (3 H, m), 7.08 (4 H, d, J = 8.2 Hz), 6.88 (4 H, d, J = 8.5 Hz), 3.68 (2 H, t, J = 7.0 Hz), 2.64 (2 H, t, J = 7.1 Hz), 2.33 (6 H, s), 1.85-1.58 (4 H, m) | null | [('m', [], '2H', 7.36, 7.24), ('m', [], '3H', 7.26, 7.13), ('d', ['8.2Hz'], '4H', 7.08, 7.08), ('d', ['8.5Hz'], '4H', 6.88, 6.88), ('t', ['7.0Hz'], '2H', 3.68, 3.68), ('t', ['7.1Hz'], '2H', 2.64, 2.64), ('s', [], '6H', 2.33, 2.33), ('m', [], '4H', 1.85, 1.58)] | 27 | 10 | 27 |
10.1002_anie.201916710 | Cc1ccc(N(CCCCc2ccccc2)c2ccc(C)cc2)cc1 | 42 | 42 | [0.66829048 0.13359376 0.87858462 0.23730471] | [0.11424633 0.29375001 0.8826287 0.6476563 ] | 13C NMR | 125 MHz | CDCl3 | 146.1, 142.5, 130.4, 129.9, 128.5, 128.4, 125.8, 121.0, 52.4, 35.8, 29.1, 27.3, 20.8 | null | [(146.1, None, None), (142.5, None, None), (130.4, None, None), (129.9, None, None), (128.5, None, None), (128.4, None, None), (125.8, None, None), (121.0, None, None), (52.4, None, None), (35.8, None, None), (29.1, None, None), (27.3, None, None), (20.8, None, None)] | 24 | 13 | 13 |
10.1002_anie.201916710 | COC(=O)CCCCN(c1ccc(C)cc1)c1ccc(C)cc1 | 43 | 43 | [0.66829048 0.13320313 0.88869491 0.23710939] | [0.11424633 0.29375001 0.8826287 0.6476563 ] | 1H NMR | 500 MHz | CDCl3 | 7.08 (4 H, d, J = 8.2 Hz), 6.98-6.80 (4 H, m), 3.68 (5 H, s), 2.35 (2 H, t, J = 6.1 Hz), 2.32 (6 H, s), 1.75-1.65 (4 H, m) | null | [('d', ['8.2Hz'], '4H', 7.08, 7.08), ('m', [], '4H', 6.98, 6.8), ('s', [], '5H', 3.68, 3.68), ('t', ['6.1Hz'], '2H', 2.35, 2.35), ('s', [], '6H', 2.32, 2.32), ('m', [], '4H', 1.75, 1.65)] | 25 | 8 | 25 |
10.1002_anie.201916710 | COC(=O)CCCCN(c1ccc(C)cc1)c1ccc(C)cc1 | 43 | 43 | [0.66829048 0.13320313 0.88869491 0.23710939] | [0.11424633 0.29375001 0.8826287 0.6476563 ] | 13C NMR | 125 MHz | CDCl3 | 174.0, 146.0, 130.5, 129.9, 121.0, 120.9, 52.1, 51.6, 34.0, 27.2, 22.6, 20.7 | null | [(174.0, None, None), (146.0, None, None), (130.5, None, None), (129.9, None, None), (121.0, None, None), (120.9, None, None), (52.1, None, None), (51.6, None, None), (34.0, None, None), (27.2, None, None), (22.6, None, None), (20.7, None, None)] | 20 | 11 | 12 |
10.1002_anie.201916710 | CC(C)(C)c1ccc(N(CCc2ccc(OC)c(OC)c2)c2ccc(C(C)(C)C)cc2)cc1 | 44 | 44 | [0.65413606 0.13671876 0.88869491 0.24921876] | [0.11424633 0.30078127 0.8826287 0.6554688 ] | 1H NMR | 500 MHz | CDCl3 | 7.28 (4 H, d, J = 8.7 Hz), 6.91 (4 H, d, J = 8.8 Hz), 6.81 (1 H, d, J = 8.1 Hz), 6.76 (1 H, d, J = 8.0 Hz), 6.69 (1 H, s), 3.89 (2 H, q, J = 7.6 Hz), 3.87 (3 H, s), 3.84 (3 H, s), 2.91 (2 H, t, J = 7.8 Hz), 1.32 (18 H, s) | null | [('d', ['8.7Hz'], '4H', 7.28, 7.28), ('d', ['8.8Hz'], '4H', 6.91, 6.91), ('d', ['8.1Hz'], '1H', 6.81, 6.81), ('d', ['8.0Hz'], '1H', 6.76, 6.76), ('s', [], '1H', 6.69, 6.69), ('q', ['7.6Hz'], '2H', 3.89, 3.89), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.84, 3.84), ('t', ['7.8Hz'], '2H', 2.91, 2.91), ('s', [], '18H',... | 39 | 10 | 39 |
10.1002_anie.201916710 | CC(C)(C)c1ccc(N(CCc2ccc(OC)c(OC)c2)c2ccc(C(C)(C)C)cc2)cc1 | 44 | 44 | [0.65413606 0.13671876 0.88869491 0.24921876] | [0.11424633 0.30078127 0.8826287 0.6554688 ] | 13C NMR | 125 MHz | CDCl3 | 149.0, 147.6, 145.4, 144.0, 132.2, 126.2, 120.8, 120.5, 112.3, 111.5, 56.1, 56.0, 54.2, 34.3, 33.5, 31.6 | null | [(149.0, None, None), (147.6, None, None), (145.4, None, None), (144.0, None, None), (132.2, None, None), (126.2, None, None), (120.8, None, None), (120.5, None, None), (112.3, None, None), (111.5, None, None), (56.1, None, None), (56.0, None, None), (54.2, None, None), (34.3, None, None), (33.5, None, None), (31.6, No... | 30 | 16 | 16 |
10.1002_anie.201916710 | O(c1ccc(N(CCCc2c[nH]c3ccccc23)c2ccc(OC)cc2)cc1)C | 45 | 45 | [0.65211402 0.17988282 0.87757355 0.29160159] | [0.11424633 0.34355472 0.8826287 0.69843755] | 13C NMR | 125 MHz | CDCl3 | 154.3, 142.7, 136.5, 127.6, 122.3, 122.0, 121.3, 119.3, 119.0, 116.1, 114.8, 111.2, 55.7, 52.6, 27.9, 22.7 | null | [(154.3, None, None), (142.7, None, None), (136.5, None, None), (127.6, None, None), (122.3, None, None), (122.0, None, None), (121.3, None, None), (119.3, None, None), (119.0, None, None), (116.1, None, None), (114.8, None, None), (111.2, None, None), (55.7, None, None), (52.6, None, None), (27.9, None, None), (22.7, ... | 25 | 16 | 16 |
10.1002_anie.201916710 | C(CCN(c1ccc(C(c2ccccc2)(C)C)cc1)c1ccc(C(c2ccccc2)(C)C)cc1)(F)(F)F | 46 | 45 | [0.1185432 0.09458008 0.32226565 0.24375002] | [0.11424633 0.92187508 0.29673715 0.93437503] | 1H NMR | 500 MHz | CDCl3 | 7.35-7.29 (8 H, m), 7.24-7.15 (6 H, m), 6.98-6.87 (4 H, m), 4.09-3.88 (2 H, m), 2.65-2.33 (2 H, m), 1.71 (12 H, s) | null | [('m', [], '8H', 7.35, 7.29), ('m', [], '6H', 7.24, 7.15), ('m', [], '4H', 6.98, 6.87), ('m', [], '2H', 4.09, 3.88), ('m', [], '2H', 2.65, 2.33), ('s', [], '12H', 1.71, 1.71)] | 34 | 8 | 34 |
10.1002_anie.201916710 | C(CCN(c1ccc(C(c2ccccc2)(C)C)cc1)c1ccc(C(c2ccccc2)(C)C)cc1)(F)(F)F | 46 | 45 | [0.1185432 0.09458008 0.32226565 0.24375002] | [0.11424633 0.92187508 0.29673715 0.93437503] | 13C NMR | 125 MHz | CDCl3 | 150.8, 144.8, 144.3, 128.1, 127.9, 126.9, 125.7, 124.3 (d, 1JC-F = 277.4 Hz), 120.3, 45.3 (q, 3JC-F = 4.1 Hz), 42.5, 31.9 (q, 2JC-F = 27.0 Hz), 30.9 | null | [(150.8, None, None), (144.8, None, None), (144.3, None, None), (128.1, None, None), (127.9, None, None), (126.9, None, None), (125.7, None, None), (124.3, 'd', 277.4), (120.3, None, None), (45.3, 'q', 4.1), (42.5, None, None), (31.9, 'q', 27.0), (30.9, None, None)] | 33 | 13 | 13 |
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