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.9b01941 | C(#N)C(Nc1ccccc1)c1ccccc1 | 3 | 3 | [0.428171 0.41562502 0.57072613 0.47968755] | [0.11374082 0.49609379 0.88616734 0.6945313 ] | 1H NMR | 300 MHz | CDCl3 | 7.65-7.58 (m, 2H), 7.47 (dd, J = 5.1, 2.1 Hz, 3H), 7.34-7.24 (m, 2H), 6.96-6.89 (m, 1H), 6.82-6.77 (m, 2H), 5.44 (s, 1H) | null | [('m', [], '2H', 7.65, 7.58), ('dd', ['5.1Hz', '2.1Hz'], '3H', 7.47, 7.47), ('m', [], '2H', 7.34, 7.24), ('m', [], '1H', 6.96, 6.89), ('m', [], '2H', 6.82, 6.77), ('s', [], '1H', 5.44, 5.44)] | 12 | 8 | 11 |
10.1021_acs.orglett.9b01941 | C(#N)C(Nc1ccccc1)c1ccccc1 | 3 | 3 | [0.428171 0.41562502 0.57072613 0.47968755] | [0.11374082 0.49609379 0.88616734 0.6945313 ] | 13C NMR | 75 MHz | CDCl3 | 144.7, 134.0, 129.7, 129.4, 127.4, 120.4, 118.3, 114.3, 50.3 | null | [(144.7, None, None), (134.0, None, None), (129.7, None, None), (129.4, None, None), (127.4, None, None), (120.4, None, None), (118.3, None, None), (114.3, None, None), (50.3, None, None)] | 14 | 10 | 9 |
10.1021_acs.orglett.9b01941 | C(C#N)(Nc1ccccc1)c1ccc(Cl)cc1 | 3 | 3 | [0.40896143 0.73671877 0.5899357 0.80859383] | [0.11222427 0.82500003 0.88465084 0.89375005] | 1H NMR | 300 MHz | CDCl3 | 7.61-7.53 (m, 2H), 7.49-7.43 (m, 2H), 7.31 (dd, J = 8.5, 7.3 Hz, 2H), 7.00-6.91 (m, 1H), 6.85-6.74 (m, 2H), 5.45 (s, 1H) | null | [('m', [], '2H', 7.61, 7.53), ('m', [], '2H', 7.49, 7.43), ('dd', ['8.5Hz', '7.3Hz'], '2H', 7.31, 7.31), ('m', [], '1H', 7.0, 6.91), ('m', [], '2H', 6.85, 6.74), ('s', [], '1H', 5.45, 5.45)] | 11 | 7 | 10 |
10.1021_acs.orglett.9b01941 | C(C#N)(Nc1ccccc1)c1ccc(Cl)cc1 | 3 | 3 | [0.40896143 0.73671877 0.5899357 0.80859383] | [0.11222427 0.82500003 0.88465084 0.89375005] | 13C NMR | 75 MHz | CDCl3 | 143.9, 135.3, 132.0, 129.3, 129.2, 128.3, 120.4, 117.5, 114.1, 49.4 | null | [(143.9, None, None), (135.3, None, None), (132.0, None, None), (129.3, None, None), (129.2, None, None), (128.3, None, None), (120.4, None, None), (117.5, None, None), (114.1, None, None), (49.4, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.9b01941 | C(#N)C(Nc1ccccc1)c1ccc(F)cc1 | 4 | 4 | [0.41300553 0.25546877 0.58437502 0.32656252] | [0.1132353 0.34355472 0.8856618 0.56718753] | 1H NMR | 300 MHz | CDCl3 | 7.70-7.52 (m, 2H), 7.34-7.25 (m, 2H), 7.24-7.13 (m, 2H), 6.94 (tt, J = 7.2, 1.1 Hz, 1H), 6.87-6.74 (m, 2H), 5.45 (s, 1H), 4.08 (s, 1H) | null | [('m', [], '2H', 7.7, 7.52), ('m', [], '2H', 7.34, 7.25), ('m', [], '2H', 7.24, 7.13), ('tt', ['7.2Hz', '1.1Hz'], '1H', 6.94, 6.94), ('m', [], '2H', 6.87, 6.74), ('s', [], '1H', 5.45, 5.45), ('s', [], '1H', 4.08, 4.08)] | 11 | 7 | 11 |
10.1021_acs.orglett.9b01941 | C(#N)C(Nc1ccccc1)c1ccc(F)cc1 | 4 | 4 | [0.41300553 0.25546877 0.58437502 0.32656252] | [0.1132353 0.34355472 0.8856618 0.56718753] | 13C NMR | 75 MHz | CDCl3 | 163.4 (d, J = 249.4 Hz), 144.5, 129.8, 129.3 (d, J = 8.5 Hz), 120.7, 118.1, 116.7, 116.4, 114.4, 49.7 | null | [(163.4, 'd', 249.4), (144.5, None, None), (129.8, None, None), (129.3, 'd', 8.5), (120.7, None, None), (118.1, None, None), (116.7, None, None), (116.4, None, None), (114.4, None, None), (49.7, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.9b01941 | C(#N)C(Nc1ccccc1)c1ccc(F)cc1 | 4 | 4 | [0.41300553 0.25546877 0.58437502 0.32656252] | [0.1132353 0.34355472 0.8856618 0.56718753] | 19F NMR | 282 MHz | CDCl3 | -111.43 (ddd, J = 13.3, 8.6, 5.0 Hz) | null | [([-111.43, -111.43], 'ddd', ['13.3Hz', '8.6Hz', '5.0Hz'])] | 1 | 1 | 1 |
10.1021_acs.orglett.9b01941 | C#Cc1ccc(C(C#N)Nc2ccccc2)cc1 | 4 | 4 | [0.40693936 0.61015628 0.5899357 0.68984377] | [0.11374082 0.70664069 0.88616734 0.90312503] | 1H NMR | 300 MHz | CDCl3 | 7.57 (s, 4H), 7.36-7.23 (m, 2H), 6.97-6.86 (m, 1H), 6.81-6.72 (m, 2H), 5.45 (s, 1H), 3.17 (s, 1H) | null | [('s', [], '4H', 7.57, 7.57), ('m', [], '2H', 7.36, 7.23), ('m', [], '1H', 6.97, 6.86), ('m', [], '2H', 6.81, 6.72), ('s', [], '1H', 5.45, 5.45), ('s', [], '1H', 3.17, 3.17)] | 12 | 8 | 11 |
10.1021_acs.orglett.9b01941 | C#Cc1ccc(C(C#N)Nc2ccccc2)cc1 | 4 | 4 | [0.40693936 0.61015628 0.5899357 0.68984377] | [0.11374082 0.70664069 0.88616734 0.90312503] | 13C NMR | 75 MHz | CDCl3 | 144.5, 134.4, 133.1, 129.7, 127.3, 123.6, 120.6, 117.9, 114.4, 82.7, 78.9, 50.0 | null | [(144.5, None, None), (134.4, None, None), (133.1, None, None), (129.7, None, None), (127.3, None, None), (123.6, None, None), (120.6, None, None), (117.9, None, None), (114.4, None, None), (82.7, None, None), (78.9, None, None), (50.0, None, None)] | 16 | 12 | 12 |
10.1021_acs.orglett.9b01941 | C=CCN=Cc1ccccc1 | 5 | 5 | [0.42766546 0.1140625 0.57072613 0.15546876] | [0.11374082 0.1788086 0.88616734 0.37812501] | 1H NMR | 300 MHz | CDCl3 | 8.30 (d, J = 1.4 Hz, 1H), 7.83-7.71 (m, 2H), 7.49-7.35 (m, 3H), 6.08 (ddt, J = 17.0, 10.1, 5.7 Hz, 1H), 5.30-5.14 (m, 2H), 4.27 (dq, J = 5.6, 1.5 Hz, 2H) | null | [('d', ['1.4Hz'], '1H', 8.3, 8.3), ('m', [], '2H', 7.83, 7.71), ('m', [], '3H', 7.49, 7.35), ('ddt', ['17.0Hz', '10.1Hz', '5.7Hz'], '1H', 6.08, 6.08), ('m', [], '2H', 5.3, 5.14), ('dq', ['5.6Hz', '1.5Hz'], '2H', 4.27, 4.27)] | 11 | 7 | 11 |
10.1021_acs.orglett.9b01941 | C(#N)C(C)c1ccccc1 | 6 | 6 | [0.45698532 0.11601563 0.54140627 0.17890626] | [0.1132353 0.19453126 0.8856618 0.57304691] | 1H NMR | 300 MHz | CDCl3 | 7.44-7.29 (m, 5H), 3.91 (q, J = 7.3 Hz, 1H), 1.65 (d, J = 7.3 Hz, 3H) | null | [('m', [], '5H', 7.44, 7.29), ('q', ['7.3Hz'], '1H', 3.91, 3.91), ('d', ['7.3Hz'], '3H', 1.65, 1.65)] | 9 | 5 | 9 |
10.1021_acs.orglett.9b01941 | C(#N)C(C)c1ccccc1 | 6 | 6 | [0.45698532 0.11601563 0.54140627 0.17890626] | [0.1132353 0.19453126 0.8856618 0.57304691] | 13C NMR | 75 MHz | CDCl3 | 137.2, 129.3, 128.2, 126.9, 31.4, 21.6 | null | [(137.2, None, None), (129.3, None, None), (128.2, None, None), (126.9, None, None), (31.4, None, None), (21.6, None, None)] | 9 | 7 | 6 |
10.1021_acs.orglett.9b01941 | C(N)(C#N)=C(N)C#N | 6 | 6 | [0.44788605 0.6195313 0.55050554 0.67578133] | [0.1132353 0.69257817 0.8856618 0.91718755] | 1H NMR | 300 MHz | DMSO-d6 | 5.29 (s, 4H) | null | [('s', [], '4H', 5.29, 5.29)] | 4 | 1 | 4 |
10.1021_acs.orglett.9b01941 | C(N)(C#N)=C(N)C#N | 6 | 6 | [0.44788605 0.6195313 0.55050554 0.67578133] | [0.1132353 0.69257817 0.8856618 0.91718755] | 13C NMR | 75 MHz | DMSO-d6 | 117.1, 106.2 | null | [(117.1, None, None), (106.2, None, None)] | 4 | 2 | 2 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(C)(CCC=C(C)C)CCC=C(C)C | 5 | 5 | [0.0942785 0.16035157 0.19892004 0.22773438] | [0.09099265 0.23203125 0.8972887 0.35078126] | 1H NMR | 500 MHz | CDCl3 | 5.11-5.07 (m, 2H), 2.15 (q, J = 7.9 Hz, 4H), 1.69 (s, 6H), 1.66-1.59 (m, 8H), 1.52-1.42 (m, 2H), 1.33 (s, 3H) | null | [('m', [], '2H', 5.11, 5.07), ('q', ['7.9Hz'], '4H', 2.15, 2.15), ('s', [], '6H', 1.69, 1.69), ('m', [], '8H', 1.66, 1.59), ('m', [], '2H', 1.52, 1.42), ('s', [], '3H', 1.33, 1.33)] | 25 | 5 | 25 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(C)(CCC=C(C)C)CCC=C(C)C | 5 | 5 | [0.0942785 0.16035157 0.19892004 0.22773438] | [0.09099265 0.23203125 0.8972887 0.35078126] | 13C NMR | 125 MHz | CDCl3 | 132.9, 124.5, 122.8, 39.4, 36.6, 25.8, 24.0, 23.7, 17.8 | null | [(132.9, None, None), (124.5, None, None), (122.8, None, None), (39.4, None, None), (36.6, None, None), (25.8, None, None), (24.0, None, None), (23.7, None, None), (17.8, None, None)] | 15 | 8 | 9 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C=O | 5 | 5 | [0.0942785 0.36953127 0.20296417 0.44140629] | [0.09048714 0.44531254 0.89122249 0.56484377] | 1H NMR | 500 MHz | CDCl3 | 9.43 (s, 1H), 5.07-5.04 (m, 2H), 1.95-1.79 (m, 4H), 1.67 (s, 6H), 1.58 (s, 6H), 1.55-1.42 (m, 4H), 1.04 (s, 3H) | null | [('s', [], '1H', 9.43, 9.43), ('m', [], '2H', 5.07, 5.04), ('m', [], '4H', 1.95, 1.79), ('s', [], '6H', 1.67, 1.67), ('s', [], '6H', 1.58, 1.58), ('m', [], '4H', 1.55, 1.42), ('s', [], '3H', 1.04, 1.04)] | 26 | 6 | 26 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C=O | 5 | 5 | [0.0942785 0.36953127 0.20296417 0.44140629] | [0.09048714 0.44531254 0.89122249 0.56484377] | 13C NMR | 125 MHz | CDCl3 | 206.5, 132.3, 124.1, 49.2, 35.8, 25.8, 22.8, 18.1, 1 | null | [(206.5, None, None), (132.3, None, None), (124.1, None, None), (49.2, None, None), (35.8, None, None), (25.8, None, None), (22.8, None, None), (18.1, None, None), (1.0, None, None)] | 15 | 8 | 9 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccccc1 | 5 | 5 | [0.09453125 0.58359377 0.22293201 0.65468752] | [0.08998162 0.65859377 0.90487142 0.7960938 ] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.29 (m, 4H), 7.27 (t, J = 2.8 Hz, 1H), 5.16-5.09 (m, 1H), 5.09-5.02 (m, 1H), 4.60 (s, 1H), 2.12-1.94 (m, 4H), 1.69 (s, 3H), 1.67 (s, 3H), 1.65-1.52 (m, 7H), 1.34-1.13 (m, 3H), 0.84 (s, 3H) | null | [('m', [], '4H', 7.36, 7.29), ('t', ['2.8Hz'], '1H', 7.27, 7.27), ('m', [], '1H', 5.16, 5.09), ('m', [], '1H', 5.09, 5.02), ('s', [], '1H', 4.6, 4.6), ('m', [], '4H', 2.12, 1.94), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.67, 1.67), ('m', [], '7H', 1.65, 1.52), ('m', [], '3H', 1.34, 1.13), ('s', [], '3H', 0.84, 0.... | 32 | 10 | 31 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccccc1 | 5 | 5 | [0.09453125 0.58359377 0.22293201 0.65468752] | [0.08998162 0.65859377 0.90487142 0.7960938 ] | 13C NMR | 125 MHz | CDCl3 | 142.2, 131.2, 128.1, 127.7, 127.4, 125.3, 125.2, 79.4, 40.5, 35.9, 35.4, 25.9, 25.8, 22.5, 22.4, 20.5, 17.9, 17.8 | null | [(142.2, None, None), (131.2, None, None), (128.1, None, None), (127.7, None, None), (127.4, None, None), (125.3, None, None), (125.2, None, None), (79.4, None, None), (40.5, None, None), (35.9, None, None), (35.4, None, None), (25.9, None, None), (25.8, None, None), (22.5, None, None), (22.4, None, None), (20.5, None,... | 21 | 12 | 18 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(=O)c1ccccc1 | 5 | 6 | [0.09213006 0.81328128 0.22406941 0.88515627] | [0.09099265 0.07539063 0.90183832 0.21152344] | 1H NMR | 500 MHz | CDCl3 | 7.71-7.66 (m, 2H), 7.47-7.42 (m, 1H), 7.39 (dd, J = 8.2, 6.7 Hz, 2H), 5.04-5.00 (m, 2H), 2.01-1.77 (m, 6H), 1.64-1.62 (m, 8H), 1.47 (s, 6H), 1.29 (s, 3H) | null | [('m', [], '2H', 7.71, 7.66), ('m', [], '1H', 7.47, 7.42), ('dd', ['8.2Hz', '6.7Hz'], '2H', 7.39, 7.39), ('m', [], '2H', 5.04, 5.0), ('m', [], '6H', 2.01, 1.77), ('m', [], '8H', 1.64, 1.62), ('s', [], '6H', 1.47, 1.47), ('s', [], '3H', 1.29, 1.29)] | 30 | 8 | 30 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(=O)c1ccccc1 | 5 | 6 | [0.09213006 0.81328128 0.22406941 0.88515627] | [0.09099265 0.07539063 0.90183832 0.21152344] | 13C NMR | 125 MHz | CDCl3 | 208.6, 139.7, 132.0, 131.0, 128.3, 127.7, 124.1, 51.6, 39.9, 25.8, 23.4, 22.7, 17.6 | null | [(208.6, None, None), (139.7, None, None), (132.0, None, None), (131.0, None, None), (128.3, None, None), (127.7, None, None), (124.1, None, None), (51.6, None, None), (39.9, None, None), (25.8, None, None), (23.4, None, None), (22.7, None, None), (17.6, None, None)] | 21 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccc(Cl)cc1 | 6 | 6 | [0.09434169 0.23007813 0.24087776 0.29960939] | [0.09048714 0.3042969 0.90183832 0.4757813 ] | 1H NMR | 500 MHz | CDCl3 | 7.30-7.24 (m, 4H), 5.12-5.09 (m, 1H), 5.06-5.03 (m, 1H), 4.58 (d, J = 3.0 Hz, 1H), 2.07-1.90 (m, 4H), 1.69 (s, 3H), 1.67 (s, 3H), 1.62 (s, 3H), 1.60 (s, 3H), 1.54 (ddd, J = 13.9, 11.6, 5.2 Hz, 1H), 1.30-1.20 (m, 2H), 1.15 (ddd, J = 13.7, 11.4, 5.9 Hz, 1H), 0.82 (s, 3H) | null | [('m', [], '4H', 7.3, 7.24), ('m', [], '1H', 5.12, 5.09), ('m', [], '1H', 5.06, 5.03), ('d', ['3.0Hz'], '1H', 4.58, 4.58), ('m', [], '4H', 2.07, 1.9), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.67, 1.67), ('s', [], '3H', 1.62, 1.62), ('s', [], '3H', 1.6, 1.6), ('ddd', ['13.9Hz', '11.6Hz', '5.2Hz'], '1H', 1.54, 1.54... | 31 | 9 | 30 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccc(Cl)cc1 | 6 | 6 | [0.09434169 0.23007813 0.24087776 0.29960939] | [0.09048714 0.3042969 0.90183832 0.4757813 ] | 13C NMR | 125 MHz | CDCl3 | 140.6, 133.1, 131.4, 129.4, 127.9, 125.0, 124.9, 78.7, 40.5, 35.8, 35.3, 25.9, 25.8, 22.4, 22.3, 20.4, 17.9, 17.8 | null | [(140.6, None, None), (133.1, None, None), (131.4, None, None), (129.4, None, None), (127.9, None, None), (125.0, None, None), (124.9, None, None), (78.7, None, None), (40.5, None, None), (35.8, None, None), (35.3, None, None), (25.9, None, None), (25.8, None, None), (22.4, None, None), (22.3, None, None), (20.4, None,... | 21 | 12 | 18 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(=O)c1ccc(Cl)cc1 | 6 | 6 | [0.09421531 0.49453127 0.24643844 0.56640629] | [0.09149817 0.57031254 0.90133278 0.70781253] | 1H NMR | 500 MHz | CDCl3 | 7.69-7.63 (m, 2H), 7.37 (d, J = 8.6 Hz, 2H), 5.02-4.99 (m, 2H), 2.00-1.74 (m, 6H), 1.65-1.58 (m, 8H), 1.48 (s, 6H), 1.28 (s, 3H) | null | [('m', [], '2H', 7.69, 7.63), ('d', ['8.6Hz'], '2H', 7.37, 7.37), ('m', [], '2H', 5.02, 4.99), ('m', [], '6H', 2.0, 1.74), ('m', [], '8H', 1.65, 1.58), ('s', [], '6H', 1.48, 1.48), ('s', [], '3H', 1.28, 1.28)] | 29 | 7 | 29 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(=O)c1ccc(Cl)cc1 | 6 | 6 | [0.09421531 0.49453127 0.24643844 0.56640629] | [0.09149817 0.57031254 0.90133278 0.70781253] | 13C NMR | 125 MHz | CDCl3 | 207.0, 137.6, 137.4, 132.2, 129.4, 128.6, 123.9, 51.7, 40.0, 25.8, 23.4, 22.7, 17.7 | null | [(207.0, None, None), (137.6, None, None), (137.4, None, None), (132.2, None, None), (129.4, None, None), (128.6, None, None), (123.9, None, None), (51.7, None, None), (40.0, None, None), (25.8, None, None), (23.4, None, None), (22.7, None, None), (17.7, None, None)] | 21 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccc(F)cc1 | 6 | 6 | [0.0942785 0.7257813 0.23986674 0.79765628] | [0.08998162 0.80156253 0.90588239 0.92031252] | 1H NMR | 500 MHz | CDCl3 | 7.32-7.26 (m, 2H), 7.05-6.95 (m, 2H), 5.13-5.09 (m, 1H), 5.06-5.03 (m, 1H), 4.59 (d, J = 2.9 Hz, 1H), 2.08-1.90 (m, 4H), 1.69 (s, 3H), 1.67 (s, 3H), 1.62 (s, 3H), 1.59 (s, 3H), 1.58-1.50 (m, 1H), 1.30-1.11 (m, 3H), 0.82 (s, 3H) | null | [('m', [], '2H', 7.32, 7.26), ('m', [], '2H', 7.05, 6.95), ('m', [], '1H', 5.13, 5.09), ('m', [], '1H', 5.06, 5.03), ('d', ['2.9Hz'], '1H', 4.59, 4.59), ('m', [], '4H', 2.08, 1.9), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.67, 1.67), ('s', [], '3H', 1.62, 1.62), ('s', [], '3H', 1.59, 1.59), ('m', [], '1H', 1.58, 1... | 31 | 9 | 30 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccc(F)cc1 | 6 | 6 | [0.0942785 0.7257813 0.23986674 0.79765628] | [0.08998162 0.80156253 0.90588239 0.92031252] | 13C NMR | 125 MHz | CDCl3 | 162.2 (d, J = 245.3 Hz), 137.8 (d, J = 3.2 Hz), 131.4, 129.5 (d, J = 8.0 Hz), 125.1, 125.0, 114.6 (d, J = 21.2 Hz), 78.7, 40.5, 35.9, 35.3, 25.9, 25.8, 22.4, 22.3, 20.4, 17.9, 17.8 | null | [(162.2, 'd', 245.3), (137.8, 'd', 3.2), (131.4, None, None), (129.5, 'd', 8.0), (125.1, None, None), (125.0, None, None), (114.6, 'd', 21.2), (78.7, None, None), (40.5, None, None), (35.9, None, None), (35.3, None, None), (25.9, None, None), (25.8, None, None), (22.4, None, None), (22.3, None, None), (20.4, None, None... | 21 | 12 | 18 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(=O)c1ccc(F)cc1 | 7 | 7 | [0.09389936 0.14335939 0.23948762 0.21484377] | [0.09099265 0.21914064 0.89273899 0.37382816] | 1H NMR | 500 MHz | CDCl3 | 7.78 (dd, J = 8.8, 5.4 Hz, 2H), 7.07 (t, J = 8.6 Hz, 2H), 5.02-4.99 (m, 2H), 1.99-1.88 (m, 4H), 1.81-1.75 (m, 2H), 1.65-1.58 (m, 8H), 1.46 (s, 6H), 1.29 (s, 3H) | null | [('dd', ['8.8Hz', '5.4Hz'], '2H', 7.78, 7.78), ('t', ['8.6Hz'], '2H', 7.07, 7.07), ('m', [], '2H', 5.02, 4.99), ('m', [], '4H', 1.99, 1.88), ('m', [], '2H', 1.81, 1.75), ('m', [], '8H', 1.65, 1.58), ('s', [], '6H', 1.46, 1.46), ('s', [], '3H', 1.29, 1.29)] | 29 | 7 | 29 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(=O)c1ccc(F)cc1 | 7 | 7 | [0.09389936 0.14335939 0.23948762 0.21484377] | [0.09099265 0.21914064 0.89273899 0.37382816] | 13C NMR | 125 MHz | CDCl3 | 206.5, 164.4 (d, J = 252.4 Hz), 135.4 (d, J = 3.4 Hz), 132.2, 130.5 (d, J = 8.8 Hz), 124.0, 115.3 (d, J = 21.6 Hz), 51.6, 40.2, 25.8, 23.4, 22.8, 17.6 | null | [(206.5, None, None), (164.4, 'd', 252.4), (135.4, 'd', 3.4), (132.2, None, None), (130.5, 'd', 8.8), (124.0, None, None), (115.3, 'd', 21.6), (51.6, None, None), (40.2, None, None), (25.8, None, None), (23.4, None, None), (22.8, None, None), (17.6, None, None)] | 21 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1cccc(Cl)c1 | 7 | 7 | [0.09434169 0.39082032 0.24087776 0.46250002] | [0.09099265 0.46718752 0.89981628 0.62109379] | 1H NMR | 400 MHz | CDCl3 | 7.33 (s, 1H), 7.25-7.17 (m, 3H), 5.17-5.01 (m, 2H), 4.57 (d, J = 3.0 Hz, 1H), 2.12-1.85 (m, 4H), 1.78 (d, J = 3.1 Hz, 1H), 1.68 (d, J = 5.9 Hz, 6H), 1.62 (d, J = 9.9 Hz, 6H), 1.35-1.11 (m, 4H), 0.84 (s, 3H) | null | [('s', [], '1H', 7.33, 7.33), ('m', [], '3H', 7.25, 7.17), ('m', [], '2H', 5.17, 5.01), ('d', ['3.0Hz'], '1H', 4.57, 4.57), ('m', [], '4H', 2.12, 1.85), ('d', ['3.1Hz'], '1H', 1.78, 1.78), ('d', ['5.9Hz'], '6H', 1.68, 1.68), ('d', ['9.9Hz'], '6H', 1.62, 1.62), ('m', [], '4H', 1.35, 1.11), ('s', [], '3H', 0.84, 0.84)] | 31 | 11 | 31 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1cccc(Cl)c1 | 7 | 7 | [0.09434169 0.39082032 0.24087776 0.46250002] | [0.09099265 0.46718752 0.89981628 0.62109379] | 13C NMR | 125 MHz | CDCl3 | 133.8, 131.5, 129.0, 128.2, 127.6, 126.3, 125.0, 124.9, 40.6, 35.8, 35.3, 25.9, 22.4, 20.5, 17.8 | null | [(133.8, None, None), (131.5, None, None), (129.0, None, None), (128.2, None, None), (127.6, None, None), (126.3, None, None), (125.0, None, None), (124.9, None, None), (40.6, None, None), (35.8, None, None), (35.3, None, None), (25.9, None, None), (22.4, None, None), (20.5, None, None), (17.8, None, None)] | 21 | 14 | 15 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccc(C)cc1 | 8 | 8 | [0.09453125 0.07407227 0.24846048 0.14550782] | [0.08998162 0.14990235 0.88970598 0.32031252] | 1H NMR | 500 MHz | CDCl3 | 7.24-7.18 (m, 2H), 7.12 (d, J = 7.9 Hz, 2H), 5.13-5.10 (m, 1H), 5.07-5.04 (m, 1H), 4.57 (d, J = 2.7 Hz, 1H), 2.34 (s, 3H), 2.10-1.89 (m, 4H), 1.69 (s, 3H), 1.67 (s, 3H), 1.62 (s, 3H), 1.60 (s, 3H), 1.58-1.55 (m, 1H), 1.33-1.13 (m, 3H), 0.84 (s, 3H) | null | [('m', [], '2H', 7.24, 7.18), ('d', ['7.9Hz'], '2H', 7.12, 7.12), ('m', [], '1H', 5.13, 5.1), ('m', [], '1H', 5.07, 5.04), ('d', ['2.7Hz'], '1H', 4.57, 4.57), ('s', [], '3H', 2.34, 2.34), ('m', [], '4H', 2.1, 1.89), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.67, 1.67), ('s', [], '3H', 1.62, 1.62), ('s', [], '3H', 1... | 34 | 10 | 33 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C(C)C)C(O)c1ccc(C)cc1 | 8 | 8 | [0.09453125 0.07407227 0.24846048 0.14550782] | [0.08998162 0.14990235 0.88970598 0.32031252] | 13C NMR | 125 MHz | CDCl3 | 139.2, 137.0, 131.2, 131.1, 128.5, 128.0, 125.3, 125.2, 79.3, 40.5, 35.9, 35.4, 25.9, 25.8, 22.5, 22.4, 21.2, 20.5, 17.9, 17.8 | null | [(139.2, None, None), (137.0, None, None), (131.2, None, None), (131.1, None, None), (128.5, None, None), (128.0, None, None), (125.3, None, None), (125.2, None, None), (79.3, None, None), (40.5, None, None), (35.9, None, None), (35.4, None, None), (25.9, None, None), (25.8, None, None), (22.5, None, None), (22.4, None... | 22 | 13 | 20 |
10.1021_acscatal.3c04684 | COc1ccccc1C(O)C(C)(CCC=C(C)C)CCC=C(C)C | 8 | 8 | [0.0942785 0.57031254 0.22925094 0.64218752] | [0.08998162 0.41484378 0.90790443 0.55234377] | 1H NMR | 500 MHz | CDCl3 | 7.65 (d, J = 8.0 Hz, 2H), 7.19 (d, J = 8.0 Hz, 2H), 5.05-4.97 (m, 2H), 2.38 (s, 3H), 1.99-1.88 (m, 4H), 1.85-1.73 (m, 2H), 1.68-1.57 (m, 9H), 1.47 (s, 6H), 1.28 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.65, 7.65), ('d', ['8.0Hz'], '2H', 7.19, 7.19), ('m', [], '2H', 5.05, 4.97), ('s', [], '3H', 2.38, 2.38), ('m', [], '4H', 1.99, 1.88), ('m', [], '2H', 1.85, 1.73), ('m', [], '9H', 1.68, 1.57), ('s', [], '6H', 1.47, 1.47), ('s', [], '3H', 1.28, 1.28)] | 34 | 12 | 33 |
10.1021_acscatal.3c04684 | COc1ccccc1C(O)C(C)(CCC=C(C)C)CCC=C(C)C | 8 | 8 | [0.0942785 0.57031254 0.22925094 0.64218752] | [0.08998162 0.41484378 0.90790443 0.55234377] | 13C NMR | 125 MHz | CDCl3 | 207.8, 141.6, 136.7, 131.9, 128.9, 128.1, 124.2, 51.6, 40.2, 25.8, 23.4, 22.8, 21.6, 17.7 | null | [(207.8, None, None), (141.6, None, None), (136.7, None, None), (131.9, None, None), (128.9, None, None), (128.1, None, None), (124.2, None, None), (51.6, None, None), (40.2, None, None), (25.8, None, None), (23.4, None, None), (22.8, None, None), (21.6, None, None), (17.7, None, None)] | 22 | 15 | 14 |
10.1021_acscatal.3c04684 | O(c1ccccc1C(=O)C(C)(CCC=C(C)C)CCC=C(C)C)C | 8 | 9 | [0.09194049 0.83437502 0.22343751 0.90625008] | [0.08998162 0.07519532 0.89880521 0.23046877] | 1H NMR | 500 MHz | CDCl3 | 7.32 (ddd, J = 8.6, 7.5, 1.7 Hz, 1H), 7.01 (dd, J = 7.5, 1.7 Hz, 1H), 6.94 (t, J = 7.5 Hz, 1H), 6.89 (d, J = 8.6 Hz, 1H), 5.10-5.07 (m, 2H), 3.79 (s, 3H), 1.96 (q, J = 8.0 Hz, 4H), 1.72-1.63 (m, 8H), 1.63-1.56 (m, 8H), 1.16 (s, 3H) | null | [('ddd', ['8.6Hz', '7.5Hz', '1.7Hz'], '1H', 7.32, 7.32), ('dd', ['7.5Hz', '1.7Hz'], '1H', 7.01, 7.01), ('t', ['7.5Hz'], '1H', 6.94, 6.94), ('d', ['8.6Hz'], '1H', 6.89, 6.89), ('m', [], '2H', 5.1, 5.07), ('s', [], '3H', 3.79, 3.79), ('q', ['8.0Hz'], '4H', 1.96, 1.96), ('m', [], '8H', 1.72, 1.63), ('m', [], '8H', 1.63, 1... | 32 | 10 | 32 |
10.1021_acscatal.3c04684 | O(c1ccccc1C(=O)C(C)(CCC=C(C)C)CCC=C(C)C)C | 8 | 9 | [0.09194049 0.83437502 0.22343751 0.90625008] | [0.08998162 0.07519532 0.89880521 0.23046877] | 13C NMR | 125 MHz | CDCl3 | 212.7, 155.7, 131.7, 130.0, 126.2, 124.6, 120.4, 111.2, 55.5, 51.6, 37.6, 25.9, 23.2, 22.0, 17.8 | null | [(212.7, None, None), (155.7, None, None), (131.7, None, None), (130.0, None, None), (126.2, None, None), (124.6, None, None), (120.4, None, None), (111.2, None, None), (55.5, None, None), (51.6, None, None), (37.6, None, None), (25.9, None, None), (23.2, None, None), (22.0, None, None), (17.8, None, None)] | 22 | 15 | 15 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CC)CCC=C(C)C | 9 | 9 | [0.09408893 0.24785157 0.17035847 0.30957033] | [0.08998162 0.31406252 0.90082725 0.43125002] | 1H NMR | 500 MHz | CDCl3 | 5.10-5.03 (m, 1H), 2.47 (m, 1H), 2.16 (m, 2H), 1.81-1.41 (m, 10H), 1.08 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 5.1, 5.03), ('m', [], '1H', 2.47, 2.47), ('m', [], '2H', 2.16, 2.16), ('m', [], '10H', 1.81, 1.41), ('t', ['7.4Hz'], '3H', 1.08, 1.08)] | 17 | 7 | 17 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CC)CCC=C(C)C | 9 | 9 | [0.09408893 0.24785157 0.17035847 0.30957033] | [0.08998162 0.31406252 0.90082725 0.43125002] | 13C NMR | 125 MHz | CDCl3 | 133.7, 122.4, 32.8, 32.2, 25.9, 25.8, 25.7, 17.9, 11.7 | null | [(133.7, None, None), (122.4, None, None), (32.8, None, None), (32.2, None, None), (25.9, None, None), (25.8, None, None), (25.7, None, None), (17.9, None, None), (11.7, None, None)] | 10 | 9 | 9 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CC)(CCC=C(C)C)CCC=C(C)C | 9 | 9 | [0.09434169 0.45039063 0.19892004 0.5230469 ] | [0.08998162 0.52812503 0.90082725 0.6484375 ] | 1H NMR | 500 MHz | CDCl3 | 5.15-5.04 (m, 2H), 2.09 (q, J = 7.5 Hz, 4H), 1.69 (s, 6H), 1.65 (q, J = 7.5 Hz, 2H), 1.63 (s, 6H), 1.61-1.51 (m, 4H), 1.02 (t, J = 7.5 Hz, 3H) | null | [('m', [], '2H', 5.15, 5.04), ('q', ['7.5Hz'], '4H', 2.09, 2.09), ('s', [], '6H', 1.69, 1.69), ('q', ['7.5Hz'], '2H', 1.65, 1.65), ('s', [], '6H', 1.63, 1.63), ('m', [], '4H', 1.61, 1.51), ('t', ['7.5Hz'], '3H', 1.02, 1.02)] | 27 | 6 | 27 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CC)(CCC=C(C)C)CCC=C(C)C | 9 | 9 | [0.09434169 0.45039063 0.19892004 0.5230469 ] | [0.08998162 0.52812503 0.90082725 0.6484375 ] | 13C NMR | 125 MHz | CDCl3 | 132.9, 122.9, 41.1, 35.7, 29.0, 25.8, 23.2, 17.8, 8.8 | null | [(132.9, None, None), (122.9, None, None), (41.1, None, None), (35.7, None, None), (29.0, None, None), (25.8, None, None), (23.2, None, None), (17.8, None, None), (8.8, None, None)] | 16 | 9 | 9 |
10.1021_acscatal.3c04684 | CCC(CCC=C(C)C)(CCC=C(C)C)C(=O)[H] | 9 | 9 | [0.0942785 0.66562506 0.20296417 0.73750005] | [0.09099265 0.7414063 0.89273899 0.86171877] | 1H NMR | 500 MHz | CDCl3 | 9.41 (s, 1H), 5.15-4.98 (m, 2H), 1.83 (q, J = 8.0 Hz, 4H), 1.67 (s, 6H), 1.58 (s, 6H), 1.57-1.46 (m, 6H), 0.80 (t, J = 7.6 Hz, 3H) | null | [('s', [], '1H', 9.41, 9.41), ('m', [], '2H', 5.15, 4.98), ('q', ['8.0Hz'], '4H', 1.83, 1.83), ('s', [], '6H', 1.67, 1.67), ('s', [], '6H', 1.58, 1.58), ('m', [], '6H', 1.57, 1.46), ('t', ['7.6Hz'], '3H', 0.8, 0.8)] | 28 | 7 | 28 |
10.1021_acscatal.3c04684 | CCC(CCC=C(C)C)(CCC=C(C)C)C(=O)[H] | 9 | 9 | [0.0942785 0.66562506 0.20296417 0.73750005] | [0.09099265 0.7414063 0.89273899 0.86171877] | 13C NMR | 125 MHz | CDCl3 | 207.1, 132.20, 124.1, 52.3, 31.8, 25.8, 24.2, 22.4, 17.8, 8.0 | null | [(207.1, None, None), (132.2, None, None), (124.1, None, None), (52.3, None, None), (31.8, None, None), (25.8, None, None), (24.2, None, None), (22.4, None, None), (17.8, None, None), (8.0, None, None)] | 16 | 9 | 10 |
10.1021_acscatal.3c04684 | CCC(CCC=C(C)C)(CCC=C(C)C)C(=O)c1ccccc1 | 10 | 10 | [0.09446807 0.30507814 0.2224265 0.37773441] | [0.09099265 0.38203126 0.90284928 0.51953129] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 7.5 Hz, 2H), 7.44 (t, J = 7.3 Hz, 1H), 7.41-7.35 (m, 2H), 5.06-5.03 (m, 2H), 1.85-1.78 (m, 6H), 1.76-1.72 (m, 4H), 1.65 (s, 6H), 1.51 (s, 6H), 0.82 (t, J = 7.5 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.62, 7.62), ('t', ['7.3Hz'], '1H', 7.44, 7.44), ('m', [], '2H', 7.41, 7.35), ('m', [], '2H', 5.06, 5.03), ('m', [], '6H', 1.85, 1.78), ('m', [], '4H', 1.76, 1.72), ('s', [], '6H', 1.65, 1.65), ('s', [], '6H', 1.51, 1.51), ('t', ['7.5Hz'], '3H', 0.82, 0.82)] | 32 | 9 | 32 |
10.1021_acscatal.3c04684 | CCC(CCC=C(C)C)(CCC=C(C)C)C(=O)c1ccccc1 | 10 | 10 | [0.09446807 0.30507814 0.2224265 0.37773441] | [0.09099265 0.38203126 0.90284928 0.51953129] | 13C NMR | 125 MHz | CDCl3 | 209.4, 140.4, 131.9, 130.7, 128.3, 127.3, 124.2, 54.9, 34.5, 26.9, 25.8, 22.9, 17.7, 8.5 | null | [(209.4, None, None), (140.4, None, None), (131.9, None, None), (130.7, None, None), (128.3, None, None), (127.3, None, None), (124.2, None, None), (54.9, None, None), (34.5, None, None), (26.9, None, None), (25.8, None, None), (22.9, None, None), (17.7, None, None), (8.5, None, None)] | 22 | 13 | 14 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(Cc1ccccc1)CCC=C(C)C | 10 | 10 | [0.09459444 0.53750002 0.17035847 0.59843753] | [0.09099265 0.60234378 0.90487142 0.73828133] | 1H NMR | 500 MHz | CDCl3 | 7.34 (dd, J = 8.1, 6.6 Hz, 2H), 7.30-7.27 (m, 1H), 7.24 (dd, J = 6.9, 1.7 Hz, 2H), 5.06-5.02 (m, 1H), 2.89 (qd, J = 13.7, 7.2 Hz, 2H), 2.78 (tt, J = 8.4, 5.6 Hz, 1H), 2.22-2.12 (m, 2H), 1.72-1.58 (m, 8H) | null | [('dd', ['8.1Hz', '6.6Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 7.3, 7.27), ('dd', ['6.9Hz', '1.7Hz'], '2H', 7.24, 7.24), ('m', [], '1H', 5.06, 5.02), ('qd', ['13.7Hz', '7.2Hz'], '2H', 2.89, 2.89), ('tt', ['8.4Hz', '5.6Hz'], '1H', 2.78, 2.78), ('m', [], '2H', 2.22, 2.12), ('m', [], '8H', 1.72, 1.58)] | 19 | 9 | 19 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(Cc1ccccc1)CCC=C(C)C | 10 | 10 | [0.09459444 0.53750002 0.17035847 0.59843753] | [0.09099265 0.60234378 0.90487142 0.73828133] | 13C NMR | 125 MHz | CDCl3 | 137.2, 133.9, 129.2, 128.9, 127.3, 122.2, 121.9, 38.5, 33.3, 32.1, 25.9, 25.7, 18.0 | null | [(137.2, None, None), (133.9, None, None), (129.2, None, None), (128.9, None, None), (127.3, None, None), (122.2, None, None), (121.9, None, None), (38.5, None, None), (33.3, None, None), (32.1, None, None), (25.9, None, None), (25.7, None, None), (18.0, None, None)] | 15 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(C#N)CCC=C(C)C | 10 | 10 | [0.0942785 0.75781258 0.19917281 0.82890628] | [0.09048714 0.83437502 0.89880521 0.91875003] | 1H NMR | 500 MHz | CDCl3 | 7.36-7.31 (m, 2H), 7.31-7.27 (m, 3H), 5.08-5.04 (m, 2H), 2.88 (s, 2H), 2.24-2.10 (m, 4H), 1.69 (s, 6H), 1.63 (s, 6H), 1.56 (ddd, J = 10.7, 6.6, 2.2 Hz, 4H) | null | [('m', [], '2H', 7.36, 7.31), ('m', [], '3H', 7.31, 7.27), ('m', [], '2H', 5.08, 5.04), ('s', [], '2H', 2.88, 2.88), ('m', [], '4H', 2.24, 2.1), ('s', [], '6H', 1.69, 1.69), ('s', [], '6H', 1.63, 1.63), ('ddd', ['10.7Hz', '6.6Hz', '2.2Hz'], '4H', 1.56, 1.56)] | 29 | 8 | 29 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(C#N)CCC=C(C)C | 10 | 10 | [0.0942785 0.75781258 0.19917281 0.82890628] | [0.09048714 0.83437502 0.89880521 0.91875003] | 13C NMR | 125 MHz | CDCl3 | 135.6, 133.0, 130.5, 128.6, 127.4, 123.5, 122.7, 42.6, 41.9, 36.1, 25.8, 23.4, 17.9 | null | [(135.6, None, None), (133.0, None, None), (130.5, None, None), (128.6, None, None), (127.4, None, None), (123.5, None, None), (122.7, None, None), (42.6, None, None), (41.9, None, None), (36.1, None, None), (25.8, None, None), (23.4, None, None), (17.9, None, None)] | 21 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C=O | 11 | 11 | [0.09434169 0.14316407 0.20296417 0.21621095] | [0.09149817 0.2203125 0.89931074 0.35625003] | 1H NMR | 400 MHz | CDCl3 | 9.56 (s, 1H), 7.30-7.18 (m, 3H), 7.12-7.01 (m, 2H), 5.12-4.97 (m, 2H), 2.86 (s, 2H), 1.99-1.93 (m, 4H), 1.67 (s, 6H), 1.59 (s, 6H), 1.56-1.39 (m, 4H) | null | [('s', [], '1H', 9.56, 9.56), ('m', [], '3H', 7.3, 7.18), ('m', [], '2H', 7.12, 7.01), ('m', [], '2H', 5.12, 4.97), ('s', [], '2H', 2.86, 2.86), ('m', [], '4H', 1.99, 1.93), ('s', [], '6H', 1.67, 1.67), ('s', [], '6H', 1.59, 1.59), ('m', [], '4H', 1.56, 1.39)] | 30 | 9 | 30 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C=O | 11 | 11 | [0.09434169 0.14316407 0.20296417 0.21621095] | [0.09149817 0.2203125 0.89931074 0.35625003] | 13C NMR | 125 MHz | CDCl3 | 206.7, 137.0, 132.3, 130.2, 128.4, 126.6, 123.9, 53.4, 39.0, 32.1, 25.8, 22.6, 17.9 | null | [(206.7, None, None), (137.0, None, None), (132.3, None, None), (130.2, None, None), (128.4, None, None), (126.6, None, None), (123.9, None, None), (53.4, None, None), (39.0, None, None), (32.1, None, None), (25.8, None, None), (22.6, None, None), (17.9, None, None)] | 21 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C(=O)c1ccccc1 | 11 | 11 | [0.09453125 0.64062504 0.22267924 0.71406255] | [0.09099265 0.71875008 0.90032171 0.87265631] | 1H NMR | 500 MHz | CDCl3 | 7.52-7.46 (m, 2H), 7.46-7.40 (m, 1H), 7.35 (dd, J = 8.3, 7.0 Hz, 2H), 7.28-7.20 (m, 3H), 7.15-7.08 (m, 2H), 5.01-4.98 (m, 2H), 3.12 (s, 2H), 2.05-1.87 (m, 4H), 1.75-1.68 (m, 4H), 1.64 (s, 6H), 1.49 (s, 6H) | null | [('m', [], '2H', 7.52, 7.46), ('m', [], '1H', 7.46, 7.4), ('dd', ['8.3Hz', '7.0Hz'], '2H', 7.35, 7.35), ('m', [], '3H', 7.28, 7.2), ('m', [], '2H', 7.15, 7.08), ('m', [], '2H', 5.01, 4.98), ('s', [], '2H', 3.12, 3.12), ('m', [], '4H', 2.05, 1.87), ('m', [], '4H', 1.75, 1.68), ('s', [], '6H', 1.64, 1.64), ('s', [], '6H'... | 34 | 11 | 34 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C(=O)c1ccccc1 | 11 | 11 | [0.09453125 0.64062504 0.22267924 0.71406255] | [0.09099265 0.71875008 0.90032171 0.87265631] | 13C NMR | 125 MHz | CDCl3 | 209.0, 140.3, 138.1, 132.0, 130.9, 130.6, 128.3, 128.2, 127.5, 126.5, 123.8, 55.9, 40.0, 35.5, 25.8, 23.2, 17.8 | null | [(209.0, None, None), (140.3, None, None), (138.1, None, None), (132.0, None, None), (130.9, None, None), (130.6, None, None), (128.3, None, None), (128.2, None, None), (127.5, None, None), (126.5, None, None), (123.8, None, None), (55.9, None, None), (40.0, None, None), (35.5, None, None), (25.8, None, None), (23.2, N... | 27 | 16 | 17 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C(O)c1ccc(Cl)cc1 | 12 | 12 | [0.0942785 0.07382813 0.24113053 0.14628907] | [0.08998162 0.15039063 0.90689346 0.32304689] | 1H NMR | 500 MHz | CDCl3 | 7.33-7.26 (m, 6H), 7.25-7.17 (m, 4H), 5.08-5.03 (m, 1H), 4.97-4.93 (m, 1H), 4.49 (d, J = 2.9 Hz, 1H), 2.90 (d, J = 13.3 Hz, 1H), 2.63 (d, J = 13.3 Hz, 1H), 2.10-1.80 (m, 4H), 1.69 (s, 3H), 1.65 (s, 3H), 1.60 (s, 3H), 1.53 (s, 3H), 1.51-1.44 (m, 1H), 1.40-1.33 (m, 1H), 1.33-1.19 (m, 2H) | null | [('m', [], '6H', 7.33, 7.26), ('m', [], '4H', 7.25, 7.17), ('m', [], '1H', 5.08, 5.03), ('m', [], '1H', 4.97, 4.93), ('d', ['2.9Hz'], '1H', 4.49, 4.49), ('d', ['13.3Hz'], '1H', 2.9, 2.9), ('d', ['13.3Hz'], '1H', 2.63, 2.63), ('m', [], '4H', 2.1, 1.8), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.65, 1.65), ('s', [], ... | 35 | 12 | 35 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C(O)c1ccc(Cl)cc1 | 12 | 12 | [0.0942785 0.07382813 0.24113053 0.14628907] | [0.08998162 0.15039063 0.90689346 0.32304689] | 13C NMR | 125 MHz | CDCl3 | 140.8, 139.0, 133.3, 131.3, 131.2, 130.9, 129.7, 128.1, 128.0, 126.2, 125.1, 124.9, 78.3, 44.4, 40.6, 34.3, 32.9, 25.9, 25.8, 23.2, 22.9, 18.0, 17.9 | null | [(140.8, None, None), (139.0, None, None), (133.3, None, None), (131.3, None, None), (131.2, None, None), (130.9, None, None), (129.7, None, None), (128.1, None, None), (128.0, None, None), (126.2, None, None), (125.1, None, None), (124.9, None, None), (78.3, None, None), (44.4, None, None), (40.6, None, None), (34.3, ... | 27 | 16 | 23 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C(=O)c1ccc(Cl)cc1 | 12 | 12 | [0.09453125 0.34023439 0.24113053 0.41210941] | [0.09099265 0.41640627 0.90183832 0.57109378] | 1H NMR | 500 MHz | CDCl3 | 7.43-7.41 (m, 2H), 7.34-7.32 (m, 2H), 7.29-7.21 (m, 3H), 7.12-7.10 (m, 2H), 5.02-4.99 (m, 2H), 3.10 (s, 2H), 2.05-1.87 (m, 4H), 1.77-1.65 (m, 4H), 1.65 (s, 6H), 1.51 (s, 6H) | null | [('m', [], '2H', 7.43, 7.41), ('m', [], '2H', 7.34, 7.32), ('m', [], '3H', 7.29, 7.21), ('m', [], '2H', 7.12, 7.1), ('m', [], '2H', 5.02, 4.99), ('s', [], '2H', 3.1, 3.1), ('m', [], '4H', 2.05, 1.87), ('m', [], '4H', 1.77, 1.65), ('s', [], '6H', 1.65, 1.65), ('s', [], '6H', 1.51, 1.51)] | 33 | 10 | 33 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(Cc1ccccc1)(CCC=C(C)C)C(=O)c1ccc(Cl)cc1 | 12 | 12 | [0.09453125 0.34023439 0.24113053 0.41210941] | [0.09099265 0.41640627 0.90183832 0.57109378] | 13C NMR | 125 MHz | CDCl3 | 207.7, 138.4, 137.9, 137.2, 132.2, 130.6, 129.0, 128.5, 128.4, 126.7, 123.7, 56.0, 40.2, 35.4, 25.8, 23.2, 17.8 | null | [(207.7, None, None), (138.4, None, None), (137.9, None, None), (137.2, None, None), (132.2, None, None), (130.6, None, None), (129.0, None, None), (128.5, None, None), (128.4, None, None), (126.7, None, None), (123.7, None, None), (56.0, None, None), (40.2, None, None), (35.4, None, None), (25.8, None, None), (23.2, N... | 27 | 16 | 17 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CCC=C(C)C)C(C)C | 12 | 12 | [0.0942785 0.58945315 0.1701057 0.66210938] | [0.09099265 0.66640627 0.90284928 0.80078133] | 1H NMR | 500 MHz | CDCl3 | 5.08-5.04 (m, 1H), 2.42 (dt, J = 10.3, 5.0 Hz, 1H), 2.25-2.09 (m, 2H), 1.87-1.80 (m, 1H), 1.72-1.64 (m, 7H), 1.55-1.49 (m, 1H), 1.06 (d, J = 2.6 Hz, 3H), 1.05 (d, J = 2.5 Hz, 3H) | null | [('m', [], '1H', 5.08, 5.04), ('dt', ['10.3Hz', '5.0Hz'], '1H', 2.42, 2.42), ('m', [], '2H', 2.25, 2.09), ('m', [], '1H', 1.87, 1.8), ('m', [], '7H', 1.72, 1.64), ('m', [], '1H', 1.55, 1.49), ('d', ['2.6Hz'], '3H', 1.06, 1.06), ('d', ['2.5Hz'], '3H', 1.05, 1.05)] | 19 | 7 | 19 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CCC=C(C)C)C(C)C | 12 | 12 | [0.0942785 0.58945315 0.1701057 0.66210938] | [0.09099265 0.66640627 0.90284928 0.80078133] | 13C NMR | 125 MHz | CDCl3 | 133.8, 122.5, 121.4, 38.7, 30.4, 30.2, 26.0, 25.9, 21.2, 18.8, 17.9 | null | [(133.8, None, None), (122.5, None, None), (121.4, None, None), (38.7, None, None), (30.4, None, None), (30.2, None, None), (26.0, None, None), (25.9, None, None), (21.2, None, None), (18.8, None, None), (17.9, None, None)] | 11 | 9 | 11 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CCC=C(C)C)(CCC=C(C)C)C(C)C | 12 | 13 | [0.09440488 0.82031258 0.19879367 0.89218756] | [0.09048714 0.07558594 0.89829967 0.19375002] | 1H NMR | 500 MHz | CDCl3 | 5.11-5.08 (m, 2H), 2.10-2.06 (m, 4H), 1.95 (hept, J = 6.9 Hz, 1H), 1.69 (s, 6H), 1.67-1.48 (m, 10H), 1.03 (d, J = 6.8 Hz, 6H) | null | [('m', [], '2H', 5.11, 5.08), ('m', [], '4H', 2.1, 2.06), ('hept', ['6.9Hz'], '1H', 1.95, 1.95), ('s', [], '6H', 1.69, 1.69), ('m', [], '10H', 1.67, 1.48), ('d', ['6.8Hz'], '6H', 1.03, 1.03)] | 29 | 6 | 29 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(CCC=C(C)C)(CCC=C(C)C)C(C)C | 12 | 13 | [0.09440488 0.82031258 0.19879367 0.89218756] | [0.09048714 0.07558594 0.89829967 0.19375002] | 13C NMR | 125 MHz | CDCl3 | 132.9, 123.5, 123.0, 45.0, 33.0, 32.0, 25.8, 23.3, 17.9, 17.8 | null | [(132.9, None, None), (123.5, None, None), (123.0, None, None), (45.0, None, None), (33.0, None, None), (32.0, None, None), (25.8, None, None), (23.3, None, None), (17.9, None, None), (17.8, None, None)] | 17 | 9 | 10 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(CCC=C(C)C)(C=O)C(C)C | 13 | 13 | [0.09434169 0.21289064 0.20296417 0.29101564] | [0.09099265 0.29492189 0.90487142 0.41445314] | 1H NMR | 400 MHz | CDCl3 | 9.60 (s, 1H), 5.12-5.08 (m, 2H), 1.97-1.79 (m, 5H), 1.68 (s, 6H), 1.65-1.51 (m, 10H), 0.96 (d, J = 7.1 Hz, 6H) | null | [('s', [], '1H', 9.6, 9.6), ('m', [], '2H', 5.12, 5.08), ('m', [], '5H', 1.97, 1.79), ('s', [], '6H', 1.68, 1.68), ('m', [], '10H', 1.65, 1.51), ('d', ['7.1Hz'], '6H', 0.96, 0.96)] | 30 | 7 | 30 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(CCC=C(C)C)(C=O)C(C)C | 13 | 13 | [0.09434169 0.21289064 0.20296417 0.29101564] | [0.09099265 0.29492189 0.90487142 0.41445314] | 13C NMR | 125 MHz | CDCl3 | 207.9, 132.0, 124.4, 53.7, 31.8, 30.2, 25.8, 22.6, 17.9, 17.8 | null | [(207.9, None, None), (132.0, None, None), (124.4, None, None), (53.7, None, None), (31.8, None, None), (30.2, None, None), (25.8, None, None), (22.6, None, None), (17.9, None, None), (17.8, None, None)] | 17 | 9 | 10 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(CCC=C(C)C)(C(C)C)C(O)c1ccccc1 | 13 | 13 | [0.09453125 0.43281251 0.22343751 0.50937502] | [0.09048714 0.5148438 0.90284928 0.66953131] | 1H NMR | 500 MHz | CDCl3 | 7.38 (d, J = 7.1 Hz, 2H), 7.32 (d, J = 7.4 Hz, 2H), 7.28-7.26 (m, 1H), 5.11-5.07 (m, 1H), 4.97-4.94 (m, 1H), 4.75 (d, J = 2.8 Hz, 1H), 2.19-1.91 (m, 3H), 1.84-1.76 (m, 1H), 1.69 (s, 3H), 1.66-1.64 (m, 4H), 1.62 (s, 3H), 1.58-1.49 (m, 4H), 1.42-1.23 (m, 3H), 1.00 (d, J = 7.0 Hz, 3H), 0.93 (d, J = 6.9 Hz, 3H) | null | [('d', ['7.1Hz'], '2H', 7.38, 7.38), ('d', ['7.4Hz'], '2H', 7.32, 7.32), ('m', [], '1H', 7.28, 7.26), ('m', [], '1H', 5.11, 5.07), ('m', [], '1H', 4.97, 4.94), ('d', ['2.8Hz'], '1H', 4.75, 4.75), ('m', [], '3H', 2.19, 1.91), ('m', [], '1H', 1.84, 1.76), ('s', [], '3H', 1.69, 1.69), ('m', [], '4H', 1.66, 1.64), ('s', []... | 36 | 11 | 35 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(CCC=C(C)C)(C(C)C)C(O)c1ccccc1 | 13 | 13 | [0.09453125 0.43281251 0.22343751 0.50937502] | [0.09048714 0.5148438 0.90284928 0.66953131] | 13C NMR | 125 MHz | CDCl3 | 143.6, 130.9, 130.8, 128.2, 128.0, 127.5, 125.7, 125.5, 79.5, 44.7, 33.8, 31.9, 31.7, 25.9, 25.8, 23.4, 23.2, 18.9, 18.4, 17.9, 17.8 | null | [(143.6, None, None), (130.9, None, None), (130.8, None, None), (128.2, None, None), (128.0, None, None), (127.5, None, None), (125.7, None, None), (125.5, None, None), (79.5, None, None), (44.7, None, None), (33.8, None, None), (31.9, None, None), (31.7, None, None), (25.9, None, None), (25.8, None, None), (23.4, None... | 23 | 13 | 21 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(CCC=C(C)C)(C(=O)c1ccccc1)C(C)C | 13 | 13 | [0.09459444 0.68632816 0.22293201 0.76367195] | [0.09149817 0.76718756 0.88920045 0.88750003] | 1H NMR | 500 MHz | CDCl3 | 7.66-7.60 (m, 2H), 7.46-7.41 (m, 1H), 7.38 (dd, J = 8.2, 6.8 Hz, 2H), 5.09-5.06 (m, 2H), 2.29 (hept, J = 6.9 Hz, 1H), 2.03-1.81 (m, 6H), 1.76-1.64 (m, 8H), 1.53 (s, 6H), 0.94 (d, J = 7.0 Hz, 6H) | null | [('m', [], '2H', 7.66, 7.6), ('m', [], '1H', 7.46, 7.41), ('dd', ['8.2Hz', '6.8Hz'], '2H', 7.38, 7.38), ('m', [], '2H', 5.09, 5.06), ('hept', ['6.9Hz'], '1H', 2.29, 2.29), ('m', [], '6H', 2.03, 1.81), ('m', [], '8H', 1.76, 1.64), ('s', [], '6H', 1.53, 1.53), ('d', ['7.0Hz'], '6H', 0.94, 0.94)] | 34 | 9 | 34 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(CCC=C(C)C)(C(=O)c1ccccc1)C(C)C | 13 | 13 | [0.09459444 0.68632816 0.22293201 0.76367195] | [0.09149817 0.76718756 0.88920045 0.88750003] | 13C NMR | 125 MHz | CDCl3 | 209.1, 141.2, 131.7, 130.6, 128.3, 127.6, 124.7, 57.4, 34.4, 34.1, 25.9, 24.1, 18.6, 17.8 | null | [(209.1, None, None), (141.2, None, None), (131.7, None, None), (130.6, None, None), (128.3, None, None), (127.6, None, None), (124.7, None, None), (57.4, None, None), (34.4, None, None), (34.1, None, None), (25.9, None, None), (24.1, None, None), (18.6, None, None), (17.8, None, None)] | 23 | 13 | 14 |
10.1021_acscatal.3c04684 | C=CCCC(C)(C#N)CCC=C(C)C | 14 | 14 | [0.09225644 0.40859377 0.17238052 0.4757813 ] | [0.09048714 0.47968755 0.89223356 0.63281254] | 1H NMR | 500 MHz | CDCl3 | 5.81 (dddd, J = 18.1, 10.2, 7.2, 5.9 Hz, 1H), 5.17-5.04 (m, 2H), 5.01 (dt, J = 10.2, 1.5 Hz, 1H), 2.23 (dddd, J = 12.3, 6.5, 2.9, 1.5 Hz, 2H), 2.15 (q, J = 8.0 Hz, 2H), 1.75-1.67 (m, 4H), 1.67-1.62 (m, 4H), 1.60-1.53 (m, 1H), 1.53-1.44 (m, 1H), 1.33 (s, 3H) | null | [('dddd', ['18.1Hz', '10.2Hz', '7.2Hz', '5.9Hz'], '1H', 5.81, 5.81), ('m', [], '2H', 5.17, 5.04), ('dt', ['10.2Hz', '1.5Hz'], '1H', 5.01, 5.01), ('dddd', ['12.3Hz', '6.5Hz', '2.9Hz', '1.5Hz'], '2H', 2.23, 2.23), ('q', ['8.0Hz'], '2H', 2.15, 2.15), ('m', [], '4H', 1.75, 1.67), ('m', [], '4H', 1.67, 1.62), ('m', [], '1H'... | 21 | 9 | 21 |
10.1021_acscatal.3c04684 | C=CCCC(C)(C#N)CCC=C(C)C | 14 | 14 | [0.09225644 0.40859377 0.17238052 0.4757813 ] | [0.09048714 0.47968755 0.89223356 0.63281254] | 13C NMR | 126 MHz | CDCl3 | 137.3, 133.1, 124.3, 122.8, 115.6, 39.5, 38.7, 36.6, 29.3, 25.8, 24.0, 23.7, 17.8 | null | [(137.3, None, None), (133.1, None, None), (124.3, None, None), (122.8, None, None), (115.6, None, None), (39.5, None, None), (38.7, None, None), (36.6, None, None), (29.3, None, None), (25.8, None, None), (24.0, None, None), (23.7, None, None), (17.8, None, None)] | 13 | 12 | 13 |
10.1021_acscatal.3c04684 | C=CCCC(C)(CCC=C(C)C)C=O | 14 | 14 | [0.09238282 0.65234375 0.17806756 0.72500002] | [0.09048714 0.72890627 0.90234385 0.8664063 ] | 1H NMR | 700 MHz | CDCl3 | 9.44 (s, 1H), 5.78 (ddt, J = 16.8, 10.2, 6.5 Hz, 1H), 5.08-5.04 (m, 1H), 5.01 (dd, J = 17.1, 1.7 Hz, 1H), 4.97-4.94 (m, 1H), 2.04-1.96 (m, 1H), 1.96-1.81 (m, 3H), 1.67 (s, 3H), 1.63-1.44 (m, 7H), 1.05 (s, 3H) | null | [('s', [], '1H', 9.44, 9.44), ('ddt', ['16.8Hz', '10.2Hz', '6.5Hz'], '1H', 5.78, 5.78), ('m', [], '1H', 5.08, 5.04), ('dd', ['17.1Hz', '1.7Hz'], '1H', 5.01, 5.01), ('m', [], '1H', 4.97, 4.94), ('m', [], '1H', 2.04, 1.96), ('m', [], '3H', 1.96, 1.81), ('s', [], '3H', 1.67, 1.67), ('m', [], '7H', 1.63, 1.44), ('s', [], '... | 22 | 10 | 22 |
10.1021_acscatal.3c04684 | C=CCCC(C)(CCC=C(C)C)C=O | 14 | 14 | [0.09238282 0.65234375 0.17806756 0.72500002] | [0.09048714 0.72890627 0.90234385 0.8664063 ] | 13C NMR | 176 MHz | CDCl3 | 206.4, 138.4, 132.4, 123.9, 115.0, 49.0, 35.8, 34.8, 28.4, 25.8, 22.8, 18.2, 17.8 | null | [(206.4, None, None), (138.4, None, None), (132.4, None, None), (123.9, None, None), (115.0, None, None), (49.0, None, None), (35.8, None, None), (34.8, None, None), (28.4, None, None), (25.8, None, None), (22.8, None, None), (18.2, None, None), (17.8, None, None)] | 13 | 12 | 13 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C)C(=O)c1ccc2ccccc2c1 | 15 | 15 | [0.09250919 0.07397461 0.24921876 0.13027344] | [0.09048714 0.15039063 0.90386035 0.35585939] | 1H NMR | 500 MHz | CDCl3 | 8.21 (s, 1H), 7.91 (d, J = 8.1 Hz, 1H), 7.86 (d, J = 8.3 Hz, 2H), 7.76 (d, J = 8.6 Hz, 1H), 7.55 (dt, J = 20.6, 7.2 Hz, 2H), 5.76 (td, J = 10.5, 4.9 Hz, 1H), 5.04 (s, 1H), 4.97 (d, J = 17.2 Hz, 1H), 4.91 (d, J = 10.2 Hz, 1H), 2.13-2.05 (m, 2H), 2.05-1.92 (m, 3H), 1.89-1.82 (m, 1H), 1.79-1.68 (m, 2H), 1.63 (s, 3H), 1.47... | null | [('s', [], '1H', 8.21, 8.21), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('d', ['8.3Hz'], '2H', 7.86, 7.86), ('d', ['8.6Hz'], '1H', 7.76, 7.76), ('dt', ['20.6Hz', '7.2Hz'], '2H', 7.55, 7.55), ('td', ['10.5Hz', '4.9Hz'], '1H', 5.76, 5.76), ('s', [], '1H', 5.04, 5.04), ('d', ['17.2Hz'], '1H', 4.97, 4.97), ('d', ['10.2Hz'], '1H'... | 28 | 16 | 28 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C)C(=O)c1ccc2ccccc2c1 | 15 | 15 | [0.09250919 0.07397461 0.24921876 0.13027344] | [0.09048714 0.15039063 0.90386035 0.35585939] | 13C NMR | 125 MHz | CDCl3 | 208.4, 138.6, 136.8, 134.5, 132.5, 132.2, 129.3, 128.1, 128.0, 127.8, 127.8, 126.8, 124.8, 124.0, 114.8, 51.7, 40.1, 39.1, 29.1, 25.8, 23.5, 22.9, 17.7 | null | [(208.4, None, None), (138.6, None, None), (136.8, None, None), (134.5, None, None), (132.5, None, None), (132.2, None, None), (129.3, None, None), (128.1, None, None), (128.0, None, None), (127.8, None, None), (127.8, None, None), (126.8, None, None), (124.8, None, None), (124.0, None, None), (114.8, None, None), (51.... | 23 | 22 | 23 |
10.1021_acscatal.3c04684 | CC(C)(C)c1ccc(C(C(C)(CCC=C(C)C)CCC=C(C)C)O)cc1 | 15 | 15 | [0.09434169 0.37441408 0.25250461 0.44609378] | [0.09048714 0.45078127 0.90588239 0.60234378] | 1H NMR | 500 MHz | CDCl3 | 7.33 (d, J = 8.1 Hz, 2H), 7.26 (d, J = 8.1 Hz, 2H), 5.18-5.10 (m, 1H), 5.07 (dt, J = 8.0, 4.2 Hz, 1H), 4.57 (s, 1H), 2.09-1.92 (m, 4H), 1.69 (s, 3H), 1.68 (s, 3H), 1.63 (s, 3H), 1.60 (s, 3H), 1.33 (s, 9H), 1.31-1.15 (m, 4H), 0.85 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.33, 7.33), ('d', ['8.1Hz'], '2H', 7.26, 7.26), ('m', [], '1H', 5.18, 5.1), ('dt', ['8.0Hz', '4.2Hz'], '1H', 5.07, 5.07), ('s', [], '1H', 4.57, 4.57), ('m', [], '4H', 2.09, 1.92), ('s', [], '3H', 1.69, 1.69), ('s', [], '3H', 1.68, 1.68), ('s', [], '3H', 1.63, 1.63), ('s', [], '3H', 1.6, 1.6), (... | 40 | 10 | 39 |
10.1021_acscatal.3c04684 | CC(C)(C)c1ccc(C(C(C)(CCC=C(C)C)CCC=C(C)C)O)cc1 | 15 | 15 | [0.09434169 0.37441408 0.25250461 0.44609378] | [0.09048714 0.45078127 0.90588239 0.60234378] | 13C NMR | 125 MHz | CDCl3 | 150.2, 139.3, 131.2, 127.8, 125.4, 124.7, 79.3, 40.5, 35.8, 35.5, 34.6, 31.5, 25.9, 22.5, 22.4, 20.6, 17.9, 17.8 | null | [(150.2, None, None), (139.3, None, None), (131.2, None, None), (127.8, None, None), (125.4, None, None), (124.7, None, None), (79.3, None, None), (40.5, None, None), (35.8, None, None), (35.5, None, None), (34.6, None, None), (31.5, None, None), (25.9, None, None), (22.5, None, None), (22.4, None, None), (20.6, None, ... | 25 | 14 | 18 |
10.1021_acscatal.3c04684 | CC(C)(C)c1ccc(C(C(C)(CCC=C(C)C)CCC=C(C)C)=O)cc1 | 15 | 15 | [0.09402574 0.62265627 0.24846048 0.69296881] | [0.08998162 0.69843755 0.89678317 0.85234378] | 1H NMR | 500 MHz | CDCl3 | 7.69 (d, J = 8.5 Hz, 2H), 7.40 (d, J = 8.5 Hz, 2H), 5.06-4.98 (m, 2H), 2.00-1.89 (m, 4H), 1.85-1.73 (m, 2H), 1.67-1.60 (m, 8H), 1.45 (s, 6H), 1.33 (s, 9H), 1.29 (s, 3H) | null | [('d', ['8.5Hz'], '2H', 7.69, 7.69), ('d', ['8.5Hz'], '2H', 7.4, 7.4), ('m', [], '2H', 5.06, 4.98), ('m', [], '4H', 2.0, 1.89), ('m', [], '2H', 1.85, 1.73), ('m', [], '8H', 1.67, 1.6), ('s', [], '6H', 1.45, 1.45), ('s', [], '9H', 1.33, 1.33), ('s', [], '3H', 1.29, 1.29)] | 38 | 8 | 38 |
10.1021_acscatal.3c04684 | CC(C)(C)c1ccc(C(C(C)(CCC=C(C)C)CCC=C(C)C)=O)cc1 | 15 | 15 | [0.09402574 0.62265627 0.24846048 0.69296881] | [0.08998162 0.69843755 0.89678317 0.85234378] | 13C NMR | 125 MHz | CDCl3 | 207.9, 154.6, 136.6, 132.0, 127.9, 125.2, 124.2, 51.6, 40.2, 35.0, 31.2, 25.8, 23.4, 22.8, 17.6 | null | [(207.9, None, None), (154.6, None, None), (136.6, None, None), (132.0, None, None), (127.9, None, None), (125.2, None, None), (124.2, None, None), (51.6, None, None), (40.2, None, None), (35.0, None, None), (31.2, None, None), (25.8, None, None), (23.4, None, None), (22.8, None, None), (17.6, None, None)] | 25 | 14 | 15 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C)C(=O)c1cccc(C)c1 | 16 | 16 | [0.09421531 0.37421876 0.24896602 0.43046878] | [0.09048714 0.45039063 0.90436589 0.63789067] | 1H NMR | 500 MHz | CDCl3 | 7.46-7.44 (m, 1H), 7.43 (s, 1H), 7.27 (m, 2H), 5.76 (ddt, J = 16.6, 10.1, 6.4 Hz, 1H), 5.05-5.00 (m, 1H), 4.97 (dd, J = 17.1, 1.7 Hz, 1H), 4.92 (dd, J = 10.3, 1.6 Hz, 1H), 2.38 (s, 3H), 2.10-2.01 (m, 1H), 2.04-1.88 (m, 4H), 1.88-1.77 (m, 1H), 1.74-1.66 (m, 1H), 1.64 (s, 3H), 1.63-1.59 (m, 1H), 1.49 (s, 3H), 1.28 (s, 3H... | null | [('m', [], '1H', 7.46, 7.44), ('s', [], '1H', 7.43, 7.43), ('m', [], '2H', 7.27, 7.27), ('ddt', ['16.6Hz', '10.1Hz', '6.4Hz'], '1H', 5.76, 5.76), ('m', [], '1H', 5.05, 5.0), ('dd', ['17.1Hz', '1.7Hz'], '1H', 4.97, 4.97), ('dd', ['10.3Hz', '1.6Hz'], '1H', 4.92, 4.92), ('s', [], '3H', 2.38, 2.38), ('m', [], '1H', 2.1, 2.... | 28 | 14 | 28 |
10.1021_acscatal.3c04684 | CC(C)=CCCC(C)(CCC=C)C(=O)c1cccc(C)c1 | 16 | 16 | [0.09421531 0.37421876 0.24896602 0.43046878] | [0.09048714 0.45039063 0.90436589 0.63789067] | 13C NMR | 125 MHz | CDCl3 | 209.1, 139.8, 138.6, 138.1, 132.1, 131.7, 128.3, 128.1, 124.4, 124.1, 114.7, 51.5, 39.8, 38.9, 29.0, 25.8, 23.4, 22.8, 21.6, 17.6 | null | [(209.1, None, None), (139.8, None, None), (138.6, None, None), (138.1, None, None), (132.1, None, None), (131.7, None, None), (128.3, None, None), (128.1, None, None), (124.4, None, None), (124.1, None, None), (114.7, None, None), (51.5, None, None), (39.8, None, None), (38.9, None, None), (29.0, None, None), (25.8, N... | 20 | 19 | 20 |
10.1021_acscatal.3c04684 | CC(C(c1ccccc1)=O)(CCC=C1CCCCC1)CCC=C1CCCCC1 | 17 | 17 | [0.45193018 0.25234377 0.58841915 0.33906251] | [0.09200368 0.34296876 0.88970598 0.39296877] | 1H NMR | 500 MHz | CDCl3 | 7.73-7.63 (m, 2H), 7.50-7.42 (m, 1H), 7.39 (dd, J = 8.2, 6.7 Hz, 2H), 4.98 (t, J = 6.9 Hz, 2H), 2.00 (t, J = 5.7 Hz, 4H), 1.94 (qd, J = 6.4, 2.1 Hz, 6H), 1.91-1.73 (m, 3H), 1.62 (td, J = 12.5, 4.0 Hz, 2H), 1.48 (dtt, J = 13.2, 8.5, 4.1 Hz, 9H), 1.40 (p, J = 5.9 Hz, 4H), 1.28 (s, 3H) | null | [('m', [], '2H', 7.73, 7.63), ('m', [], '1H', 7.5, 7.42), ('dd', ['8.2Hz', '6.7Hz'], '2H', 7.39, 7.39), ('t', ['6.9Hz'], '2H', 4.98, 4.98), ('t', ['5.7Hz'], '4H', 2.0, 2.0), ('qd', ['6.4Hz', '2.1Hz'], '6H', 1.94, 1.94), ('m', [], '3H', 1.91, 1.73), ('td', ['12.5Hz', '4.0Hz'], '2H', 1.62, 1.62), ('dtt', ['13.2Hz', '8.5H... | 38 | 10 | 38 |
10.1021_acscatal.3c04684 | CC(C(c1ccccc1)=O)(CCC=C1CCCCC1)CCC=C1CCCCC1 | 17 | 17 | [0.45193018 0.25234377 0.58841915 0.33906251] | [0.09200368 0.34296876 0.88970598 0.39296877] | 13C NMR | 125 MHz | CDCl3 | 208.7, 140.3, 139.7, 131.0, 128.3, 127.7, 120.7, 51.7, 40.4, 37.2, 28.7, 28.7, 28.0, 27.0, 22.7, 22.5 | null | [(208.7, None, None), (140.3, None, None), (139.7, None, None), (131.0, None, None), (128.3, None, None), (127.7, None, None), (120.7, None, None), (51.7, None, None), (40.4, None, None), (37.2, None, None), (28.7, None, None), (28.7, None, None), (28.0, None, None), (27.0, None, None), (22.7, None, None), (22.5, None,... | 27 | 14 | 16 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(C)(CCCC(C)=C)CCCC(C)=C | 18 | 18 | [0.43878677 0.53593753 0.53685666 0.60468755] | [0.09099265 0.62187503 0.89880521 0.75781258] | 1H NMR | 500 MHz | CDCl3 | 4.74 (t, J = 1.8 Hz, 2H), 4.70-4.66 (m, 2H), 2.05 (t, J = 6.8 Hz, 4H), 1.72 (d, J = 1.5 Hz, 6H), 1.67-1.54 (m, 6H), 1.50-1.39 (m, 2H), 1.31 (s, 3H) | null | [('t', ['1.8Hz'], '2H', 4.74, 4.74), ('m', [], '2H', 4.7, 4.66), ('t', ['6.8Hz'], '4H', 2.05, 2.05), ('d', ['1.5Hz'], '6H', 1.72, 1.72), ('m', [], '6H', 1.67, 1.54), ('m', [], '2H', 1.5, 1.39), ('s', [], '3H', 1.31, 1.31)] | 25 | 6 | 25 |
10.1021_acscatal.3c04684 | [C-]#[N+]C(C)(CCCC(C)=C)CCCC(C)=C | 18 | 18 | [0.43878677 0.53593753 0.53685666 0.60468755] | [0.09099265 0.62187503 0.89880521 0.75781258] | 13C NMR | 126 MHz | CDCl3 | 145.01, 124.63, 110.75, 39.01, 37.69, 36.71, 24.10, 22.74, 22.36 | null | [(145.01, None, None), (124.63, None, None), (110.75, None, None), (39.01, None, None), (37.69, None, None), (36.71, None, None), (24.1, None, None), (22.74, None, None), (22.36, None, None)] | 15 | 9 | 9 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccccc1 | 20 | 20 | [0.09238282 0.77421878 0.22305839 0.82109378] | [0.09099265 0.83906255 0.88970598 0.90781256] | 1H NMR | 500 MHz | CDCl3 | 7.35-7.26 (m, 4H), 7.25-7.20 (m, 1H), 5.79 (t, J = 2.5 Hz, 1H), 5.08-5.04 (m, 1H), 2.43-2.31 (m, 2H), 2.08-1.72 (m, 4H), 1.64 (s, 3H), 1.52-1.46 (m, 5H), 1.22 (s, 3H) | null | [('m', [], '4H', 7.35, 7.26), ('m', [], '1H', 7.25, 7.2), ('t', ['2.5Hz'], '1H', 5.79, 5.79), ('m', [], '1H', 5.08, 5.04), ('m', [], '2H', 2.43, 2.31), ('m', [], '4H', 2.08, 1.72), ('s', [], '3H', 1.64, 1.64), ('m', [], '5H', 1.52, 1.46), ('s', [], '3H', 1.22, 1.22)] | 24 | 11 | 24 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccccc1 | 20 | 20 | [0.09238282 0.77421878 0.22305839 0.82109378] | [0.09099265 0.83906255 0.88970598 0.90781256] | 13C NMR | 125 MHz | CDCl3 | 150.8, 138.4, 131.1, 128.6, 128.1, 127.6, 126.7, 125.1, 50.4, 40.5, 38.8, 30.1, 26.8, 25.8, 23.8, 17.6 | null | [(150.8, None, None), (138.4, None, None), (131.1, None, None), (128.6, None, None), (128.1, None, None), (127.6, None, None), (126.7, None, None), (125.1, None, None), (50.4, None, None), (40.5, None, None), (38.8, None, None), (30.1, None, None), (26.8, None, None), (25.8, None, None), (23.8, None, None), (17.6, None... | 18 | 15 | 16 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(Cl)cc1 | 21 | 21 | [0.0936466 0.17871096 0.23519072 0.23496096] | [0.09099265 0.25351565 0.90487142 0.40820316] | 1H NMR | 500 MHz | CDCl3 | 7.25 (s, 4H), 5.79 (t, J = 2.5 Hz, 1H), 5.06-5.03 (m, 1H), 2.44-2.29 (m, 2H), 2.06-1.72 (m, 4H), 1.64 (s, 3H), 1.51 (s, 3H), 1.49-1.43 (m, 2H), 1.20 (s, 3H) | null | [('s', [], '4H', 7.25, 7.25), ('t', ['2.5Hz'], '1H', 5.79, 5.79), ('m', [], '1H', 5.06, 5.03), ('m', [], '2H', 2.44, 2.29), ('m', [], '4H', 2.06, 1.72), ('s', [], '3H', 1.64, 1.64), ('s', [], '3H', 1.51, 1.51), ('m', [], '2H', 1.49, 1.43), ('s', [], '3H', 1.2, 1.2)] | 23 | 10 | 23 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(Cl)cc1 | 21 | 21 | [0.0936466 0.17871096 0.23519072 0.23496096] | [0.09099265 0.25351565 0.90487142 0.40820316] | 13C NMR | 125 MHz | CDCl3 | 149.7, 136.8, 132.5, 131.3, 129.3, 128.9, 128.2, 124.9, 50.4, 40.4, 38.7, 30.1, 26.7, 25.8, 23.8, 17.7 | null | [(149.7, None, None), (136.8, None, None), (132.5, None, None), (131.3, None, None), (129.3, None, None), (128.9, None, None), (128.2, None, None), (124.9, None, None), (50.4, None, None), (40.4, None, None), (38.7, None, None), (30.1, None, None), (26.7, None, None), (25.8, None, None), (23.8, None, None), (17.7, None... | 18 | 15 | 16 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(F)cc1 | 21 | 21 | [0.0936466 0.42539065 0.23114662 0.48242191] | [0.09099265 0.50156252 0.90588239 0.6710938 ] | 1H NMR | 500 MHz | CDCl3 | 7.29-7.25 (m, 2H), 6.99-6.95 (m, 2H), 5.74 (t, J = 2.5 Hz, 1H), 5.07-5.03 (m, 1H), 2.42-2.29 (m, 2H), 2.05-1.73 (m, 4H), 1.64 (s, 3H), 1.51 (s, 3H), 1.49-1.42 (m, 2H), 1.20 (s, 3H) | null | [('m', [], '2H', 7.29, 7.25), ('m', [], '2H', 6.99, 6.95), ('t', ['2.5Hz'], '1H', 5.74, 5.74), ('m', [], '1H', 5.07, 5.03), ('m', [], '2H', 2.42, 2.29), ('m', [], '4H', 2.05, 1.73), ('s', [], '3H', 1.64, 1.64), ('s', [], '3H', 1.51, 1.51), ('m', [], '2H', 1.49, 1.42), ('s', [], '3H', 1.2, 1.2)] | 23 | 10 | 23 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(F)cc1 | 21 | 21 | [0.0936466 0.42539065 0.23114662 0.48242191] | [0.09099265 0.50156252 0.90588239 0.6710938 ] | 13C NMR | 125 MHz | CDCl3 | 162.0 (d, J = 245.1 Hz), 149.9, 134.4, 131.3, 129.1 (d, J = 7.7 Hz), 128.8, 125.0, 114.9 (d, J = 21.0 Hz), 50.4, 40.4, 38.6, 30.1, 26.8, 25.8, 23.8, 17.7 | null | [(162.0, 'd', 245.1), (149.9, None, None), (134.4, None, None), (131.3, None, None), (129.1, 'd', 7.7), (128.8, None, None), (125.0, None, None), (114.9, 'd', 21.0), (50.4, None, None), (40.4, None, None), (38.6, None, None), (30.1, None, None), (26.8, None, None), (25.8, None, None), (23.8, None, None), (17.7, None, N... | 18 | 15 | 16 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1cccc(Cl)c1 | 21 | 21 | [0.09301471 0.69062505 0.22318475 0.75156256] | [0.09099265 0.77109381 0.90082725 0.8898438 ] | 1H NMR | 500 MHz | CDCl3 | 7.30-7.29 (m, 1H), 7.22-7.18 (m, 3H), 5.81 (t, J = 2.6 Hz, 1H), 5.08-5.04 (m, 1H), 2.45-2.30 (m, 2H), 2.06-1.73 (m, 4H), 1.65 (s, 3H), 1.52 (s, 3H), 1.50-1.46 (m, 2H), 1.21 (s, 3H) | null | [('m', [], '1H', 7.3, 7.29), ('m', [], '3H', 7.22, 7.18), ('t', ['2.6Hz'], '1H', 5.81, 5.81), ('m', [], '1H', 5.08, 5.04), ('m', [], '2H', 2.45, 2.3), ('m', [], '4H', 2.06, 1.73), ('s', [], '3H', 1.65, 1.65), ('s', [], '3H', 1.52, 1.52), ('m', [], '2H', 1.5, 1.46), ('s', [], '3H', 1.21, 1.21)] | 23 | 12 | 23 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1cccc(Cl)c1 | 21 | 21 | [0.09301471 0.69062505 0.22318475 0.75156256] | [0.09099265 0.77109381 0.90082725 0.8898438 ] | 13C NMR | 125 MHz | CDCl3 | 149.7, 140.3, 133.9, 131.3, 129.9, 129.3, 127.7, 126.8, 125.7, 124.9, 50.5, 40.4, 38.7, 30.2, 26.8, 25.8, 23.8, 17.6 | null | [(149.7, None, None), (140.3, None, None), (133.9, None, None), (131.3, None, None), (129.9, None, None), (129.3, None, None), (127.7, None, None), (126.8, None, None), (125.7, None, None), (124.9, None, None), (50.5, None, None), (40.4, None, None), (38.7, None, None), (30.2, None, None), (26.8, None, None), (25.8, No... | 18 | 17 | 18 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(C)cc1 | 22 | 22 | [0.09415212 0.12500001 0.23721279 0.18164064] | [0.09048714 0.19951173 0.90284928 0.35429691] | 1H NMR | 500 MHz | CDCl3 | 7.21 (d, J = 8.0 Hz, 2H), 7.10 (d, J = 8.0 Hz, 2H), 5.75 (t, J = 2.5 Hz, 1H), 5.08-5.04 (m, 1H), 2.43-2.27 (m, 5H), 2.05-1.73 (m, 4H), 1.64 (s, 3H), 1.54-1.45 (m, 5H), 1.21 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.0Hz'], '2H', 7.1, 7.1), ('t', ['2.5Hz'], '1H', 5.75, 5.75), ('m', [], '1H', 5.08, 5.04), ('m', [], '5H', 2.43, 2.27), ('m', [], '4H', 2.05, 1.73), ('s', [], '3H', 1.64, 1.64), ('m', [], '5H', 1.54, 1.45), ('s', [], '3H', 1.21, 1.21)] | 26 | 11 | 26 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(C)CCC=C1c1ccc(C)cc1 | 22 | 22 | [0.09415212 0.12500001 0.23721279 0.18164064] | [0.09048714 0.19951173 0.90284928 0.35429691] | 13C NMR | 125 MHz | CDCl3 | 150.7, 136.3, 135.4, 131.1, 128.8, 128.0, 127.5, 125.2, 50.3, 40.6, 38.8, 30.1, 26.8, 25.8, 23.9, 21.2, 17.7 | null | [(150.7, None, None), (136.3, None, None), (135.4, None, None), (131.1, None, None), (128.8, None, None), (128.0, None, None), (127.5, None, None), (125.2, None, None), (50.3, None, None), (40.6, None, None), (38.8, None, None), (30.1, None, None), (26.8, None, None), (25.8, None, None), (23.9, None, None), (21.2, None... | 19 | 16 | 17 |
10.1021_acscatal.3c04684 | O(c1ccccc1C1=CCCC1(C)CCC=C(C)C)C | 22 | 22 | [0.09408893 0.37109379 0.23354781 0.41835939] | [0.09048714 0.43671876 0.90335482 0.6242188 ] | 1H NMR | 500 MHz | CDCl3 | 7.22 (td, J = 7.5, 1.8 Hz, 1H), 7.03 (dd, J = 7.5, 1.8 Hz, 1H), 6.91-8.86 (m, 2H), 5.61 (t, J = 2.4 Hz, 1H), 5.07-5.04 (m, 1H), 3.76 (s, 3H), 2.47-2.33 (m, 2H), 2.03-1.90 (m, 3H), 1.80-1.75 (m, 1H), 1.66 (s, 3H), 1.56 (s, 3H), 1.43-1.28 (m, 2H), 1.08 (s, 3H) | null | [('td', ['7.5Hz', '1.8Hz'], '1H', 7.22, 7.22), ('dd', ['7.5Hz', '1.8Hz'], '1H', 7.03, 7.03), ('m', [], '2H', 8.86, 6.91), ('t', ['2.4Hz'], '1H', 5.61, 5.61), ('m', [], '1H', 5.07, 5.04), ('s', [], '3H', 3.76, 3.76), ('m', [], '2H', 2.47, 2.33), ('m', [], '3H', 2.03, 1.9), ('m', [], '1H', 1.8, 1.75), ('s', [], '3H', 1.6... | 26 | 13 | 26 |
10.1021_acscatal.3c04684 | O(c1ccccc1C1=CCCC1(C)CCC=C(C)C)C | 22 | 22 | [0.09408893 0.37109379 0.23354781 0.41835939] | [0.09048714 0.43671876 0.90335482 0.6242188 ] | 13C NMR | 125 MHz | CDCl3 | 157.7, 148.1, 131.0, 130.8, 129.1, 128.0, 127.8, 125.6, 120.0, 110.9, 55.5, 51.7, 40.3, 37.8, 30.7, 25.9, 25.8, 23.8, 17.8 | null | [(157.7, None, None), (148.1, None, None), (131.0, None, None), (130.8, None, None), (129.1, None, None), (128.0, None, None), (127.8, None, None), (125.6, None, None), (120.0, None, None), (110.9, None, None), (55.5, None, None), (51.7, None, None), (40.3, None, None), (37.8, None, None), (30.7, None, None), (25.9, No... | 19 | 18 | 19 |
10.1021_acscatal.3c04684 | CCC1(CCC=C(C)C)CCC=C1c1ccccc1 | 22 | 22 | [0.09250919 0.62578128 0.22267924 0.67265628] | [0.08998162 0.69062505 0.90284928 0.86250005] | 1H NMR | 500 MHz | CDCl3 | 7.34-7.30 (m, 2H), 7.30-7.26 (m, 2H), 7.25-7.19 (m, 1H), 5.89 (t, J = 2.6 Hz, 1H), 5.09-5.05 (m, 1H), 2.39-2.33 (m, 2H), 2.03-1.85 (m, 4H), 1.64 (s, 3H), 1.63-1.51 (m, 4H), 1.50 (s, 3H), 0.84 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.34, 7.3), ('m', [], '2H', 7.3, 7.26), ('m', [], '1H', 7.25, 7.19), ('t', ['2.6Hz'], '1H', 5.89, 5.89), ('m', [], '1H', 5.09, 5.05), ('m', [], '2H', 2.39, 2.33), ('m', [], '4H', 2.03, 1.85), ('s', [], '3H', 1.64, 1.64), ('m', [], '4H', 1.63, 1.51), ('s', [], '3H', 1.5, 1.5), ('t', ['7.4Hz'], '3H', 0.8... | 26 | 12 | 26 |
10.1021_acscatal.3c04684 | CCC1(CCC=C(C)C)CCC=C1c1ccccc1 | 22 | 22 | [0.09250919 0.62578128 0.22267924 0.67265628] | [0.08998162 0.69062505 0.90284928 0.86250005] | 13C NMR | 125 MHz | CDCl3 | 147.9, 138.7, 131.1, 130.4, 128.2, 127.4, 126.7, 125.2, 54.9, 40.5, 34.8, 32.8, 31.1, 25.9, 23.6, 17.7, 9.1 | null | [(147.9, None, None), (138.7, None, None), (131.1, None, None), (130.4, None, None), (128.2, None, None), (127.4, None, None), (126.7, None, None), (125.2, None, None), (54.9, None, None), (40.5, None, None), (34.8, None, None), (32.8, None, None), (31.1, None, None), (25.9, None, None), (23.6, None, None), (17.7, None... | 19 | 16 | 17 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(Cc2ccccc2)CCC=C1c1ccccc1 | 23 | 23 | [0.0937098 0.07265626 0.22369028 0.11953126] | [0.08998162 0.13837891 0.89273899 0.31015627] | 1H NMR | 500 MHz | CDCl3 | 7.51-7.46 (m, 2H), 7.34 (dd, J = 8.4, 6.8 Hz, 2H), 7.29-7.26 (m, 1H), 7.18 (td, J = 5.8, 2.7 Hz, 3H), 7.13 (dd, J = 7.6, 1.9 Hz, 2H), 5.91 (t, J = 2.6 Hz, 1H), 5.09-5.00 (m, 1H), 3.00 (d, J = 13.4 Hz, 1H), 2.79 (d, J = 13.4 Hz, 1H), 2.17-1.67 (m, 7H), 1.64 (s, 3H), 1.61-1.54 (m, 1H), 1.44 (s, 3H) | null | [('m', [], '2H', 7.51, 7.46), ('dd', ['8.4Hz', '6.8Hz'], '2H', 7.34, 7.34), ('m', [], '1H', 7.29, 7.26), ('td', ['5.8Hz', '2.7Hz'], '3H', 7.18, 7.18), ('dd', ['7.6Hz', '1.9Hz'], '2H', 7.13, 7.13), ('t', ['2.6Hz'], '1H', 5.91, 5.91), ('m', [], '1H', 5.09, 5.0), ('d', ['13.4Hz'], '1H', 3.0, 3.0), ('d', ['13.4Hz'], '1H', ... | 28 | 14 | 28 |
10.1021_acscatal.3c04684 | CC(C)=CCCC1(Cc2ccccc2)CCC=C1c1ccccc1 | 23 | 23 | [0.0937098 0.07265626 0.22369028 0.11953126] | [0.08998162 0.13837891 0.89273899 0.31015627] | 13C NMR | 125 MHz | CDCl3 | 147.4, 139.3, 138.4, 131.7, 131.3, 130.7, 128.4, 127.7, 127.3, 126.9, 125.9, 124.9, 55.1, 46.2, 39.9, 35.0, 30.5, 25.9, 23.6, 17.6 | null | [(147.4, None, None), (139.3, None, None), (138.4, None, None), (131.7, None, None), (131.3, None, None), (130.7, None, None), (128.4, None, None), (127.7, None, None), (127.3, None, None), (126.9, None, None), (125.9, None, None), (124.9, None, None), (55.1, None, None), (46.2, None, None), (39.9, None, None), (35.0, ... | 24 | 19 | 20 |
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