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.201801082 | O=C(C#Cc1ccccc1Br)/C=C/c1ccco1 | 5 | 5 | [0.12068181 0.16210938 0.333601 0.24296876] | [0.11764406 0.25117188 0.87929265 0.43281251] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 15.8 Hz, 1H), 7.67-7.65 (m, 2H), 7.58-7.58 (m, 1H), 7.38-7.30 (m, 2H), 6.80 (d, J = 3.5 Hz, 1H), 6.76 (d, J = 15.8 Hz, 1H), 6.55 (dd, J = 3.4, 1.8 Hz, 1H) | null | [('d', ['15.8Hz'], '1H', 7.9, 7.9), ('m', [], '2H', 7.67, 7.65), ('m', [], '1H', 7.58, 7.58), ('m', [], '2H', 7.38, 7.3), ('d', ['3.5Hz'], '1H', 6.8, 6.8), ('d', ['15.8Hz'], '1H', 6.76, 6.76), ('dd', ['3.4Hz', '1.8Hz'], '1H', 6.55, 6.55)] | 9 | 9 | 9 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1ccccc1)c1ccccc1 | 6 | 6 | [0.12095797 0.17158204 0.29825254 0.28789064] | [0.11819637 0.29531251 0.87874031 0.51406251] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 7.3 Hz, 2H), 7.66 (d, J = 7.7 Hz, 1H), 7.55 (d, J = 7.8 Hz, 1H), 7.51 (dd, J = 7.9, 1.4 Hz, 2H), 7.42-7.38 (m, 2H), 7.33-7.26 (m, 4H), 7.18-7.14 (m, 2H) | null | [('d', ['7.3Hz'], '2H', 8.24, 8.24), ('d', ['7.7Hz'], '1H', 7.66, 7.66), ('d', ['7.8Hz'], '1H', 7.55, 7.55), ('dd', ['7.9Hz', '1.4Hz'], '2H', 7.51, 7.51), ('m', [], '2H', 7.42, 7.38), ('m', [], '4H', 7.33, 7.26), ('m', [], '2H', 7.18, 7.14)] | 14 | 10 | 14 |
10.1002_adsc.201801082 | Cc1cccc(C#Cc2ccccc2C#CC(=O)c2ccccc2)c1 | 6 | 6 | [0.12068181 0.58593754 0.28637767 0.72031256] | [0.11709173 0.7363282 0.87818797 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 8.34-8.31 (m, 2H), 7.72 (ddd, J = 7.7, 1.4, 0.5 Hz, 1H), 7.61 (ddd, J = 7.8, 1.3, 0.6 Hz, 1H), 7.52-7.40 (m, 1H), 7.45 (td, J = 7.7, 1.4 Hz, 1H), 7.39-7.34 (m, 3H), 7.25-7.17 (m, 4H), 2.29 (s, 3H) | null | [('m', [], '2H', 8.34, 8.31), ('ddd', ['7.7Hz', '1.4Hz', '0.5Hz'], '1H', 7.72, 7.72), ('ddd', ['7.8Hz', '1.3Hz', '0.6Hz'], '1H', 7.61, 7.61), ('m', [], '1H', 7.52, 7.4), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.45, 7.45), ('m', [], '3H', 7.39, 7.34), ('m', [], '4H', 7.25, 7.17), ('s', [], '3H', 2.29, 2.29)] | 16 | 12 | 16 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1cccc2ccccc12)c1ccccc1 | 7 | 7 | [0.12095797 0.20898439 0.29797637 0.35195314] | [0.11819637 0.36796878 0.87818797 0.58750002] | 1H NMR | 400 MHz | CDCl3 | 8.50-8.48 (m, 1H), 8.27-8.24 (m, 2H), 7.89-7.73 (m, 5H), 7.53-7.36 (m, 6H), 7.07-7.03 (m, 2H) | null | [('m', [], '1H', 8.5, 8.48), ('m', [], '2H', 8.27, 8.24), ('m', [], '5H', 7.89, 7.73), ('m', [], '6H', 7.53, 7.36), ('m', [], '2H', 7.07, 7.03)] | 16 | 14 | 16 |
10.1002_adsc.201801082 | O=[N+]([O-])c1ccc(C#Cc2ccccc2C#CC(=O)c2ccccc2)cc1 | 7 | 7 | [0.12068181 0.68671879 0.32172612 0.81171879] | [0.11819637 0.82812507 0.88039733 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.30-8.27 (m, 2H), 8.21 (d, J = 9.0 Hz, 2H), 7.76 (ddd, J = 7.5, 1.5, 0.6 Hz, 1H), 7.72 (d, J = 9.0 Hz, 2H), 7.66 (ddd, J = 7.8, 1.5, 0.6 Hz, 1H), 7.60-7.56 (m, 1H), 7.52 (td, J = 7.6, 1.5 Hz, 1H), 7.46 (td, J = 7.6, 1.5 Hz, 1H), 7.39-7.35 (m, 2H) | null | [('m', [], '2H', 8.3, 8.27), ('d', ['9.0Hz'], '2H', 8.21, 8.21), ('ddd', ['7.5Hz', '1.5Hz', '0.6Hz'], '1H', 7.76, 7.76), ('d', ['9.0Hz'], '2H', 7.72, 7.72), ('ddd', ['7.8Hz', '1.5Hz', '0.6Hz'], '1H', 7.66, 7.66), ('m', [], '1H', 7.6, 7.56), ('td', ['7.6Hz', '1.5Hz'], '1H', 7.52, 7.52), ('td', ['7.6Hz', '1.5Hz'], '1H', ... | 13 | 9 | 13 |
10.1002_adsc.201801082 | CC(=O)c1ccc(C#Cc2ccccc2C#CC(=O)c2ccccc2)cc1 | 8 | 8 | [0.12068181 0.32265626 0.31067973 0.46328126] | [0.11764406 0.48125003 0.87818797 0.70234379] | 1H NMR | 400 MHz | CDCl3 | 8.31-8.29 (m, 2H), 7.94 (d, J = 8.4 Hz, 2H), 7.75 (dd, J = 7.7, 1.2 Hz, 1H), 7.68-7.64 (m, 3H), 7.56-7.47 (m, 2H), 7.42 (td, J = 7.6, 1.3 Hz, 1H), 7.33-7.29 (m, 2H), 2.62 (s, 3H) | null | [('m', [], '2H', 8.31, 8.29), ('d', ['8.4Hz'], '2H', 7.94, 7.94), ('dd', ['7.7Hz', '1.2Hz'], '1H', 7.75, 7.75), ('m', [], '3H', 7.68, 7.64), ('m', [], '2H', 7.56, 7.47), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.42, 7.42), ('m', [], '2H', 7.33, 7.29), ('s', [], '3H', 2.62, 2.62)] | 16 | 10 | 16 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1cccc(Br)c1)c1ccccc1 | 9 | 9 | [0.12068181 0.08671875 0.29797637 0.22753908] | [0.11764406 0.24531251 0.87874031 0.46640627] | 1H NMR | 400 MHz | CDCl3 | 8.31-8.29 (m, 2H), 7.74-7.69 (m, 2H), 7.62-7.60 (m, 1H), 7.56-7.46 (m, 4H), 7.39 (td, J = 7.6, 1.3 Hz, 1H), 7.32-7.28 (m, 2H), 7.21 (t, J = 7.9 Hz, 1H) | null | [('m', [], '2H', 8.31, 8.29), ('m', [], '2H', 7.74, 7.69), ('m', [], '1H', 7.62, 7.6), ('m', [], '4H', 7.56, 7.46), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.39, 7.39), ('m', [], '2H', 7.32, 7.28), ('t', ['7.9Hz'], '1H', 7.21, 7.21)] | 13 | 11 | 13 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1ccc(Cl)cc1)c1ccccc1 | 9 | 9 | [0.12040566 0.53515629 0.29687175 0.66015625] | [0.11709173 0.67734381 0.87818797 0.89921878] | 1H NMR | 400 MHz | CDCl3 | 8.30 (dd, J = 8.4, 1.3 Hz, 2H), 7.73 (ddd, J = 7.7, 1.4, 0.6 Hz, 1H), 7.61 (ddd, J = 7.8, 1.3, 0.5 Hz, 1H), 7.57-7.53 (m, 1H), 7.52-7.45 (m, 3H), 7.40 (td, J = 7.6, 1.4 Hz, 1H), 7.34-7.28 (m, 4H) | null | [('dd', ['8.4Hz', '1.3Hz'], '2H', 8.3, 8.3), ('ddd', ['7.7Hz', '1.4Hz', '0.6Hz'], '1H', 7.73, 7.73), ('ddd', ['7.8Hz', '1.3Hz', '0.5Hz'], '1H', 7.61, 7.61), ('m', [], '1H', 7.57, 7.53), ('m', [], '3H', 7.52, 7.45), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.4, 7.4), ('m', [], '4H', 7.34, 7.28)] | 13 | 9 | 13 |
10.1002_adsc.201801082 | Nc1ccccc1C#Cc1ccccc1C#CC(=O)c1ccccc1 | 10 | 10 | [0.12068181 0.14335939 0.29825254 0.26796876] | [0.11709173 0.28496095 0.87818797 0.52265629] | 1H NMR | 400 MHz | CDCl3 | 8.26 (dd, J = 8.4, 1.3 Hz, 2H), 7.73 (d, J = 7.7 Hz, 1H), 7.61 (d, J = 7.8 Hz, 1H), 7.57-7.53 (m, 1H), 7.47 (t, J = 7.5 Hz, 1H), 7.41-7.33 (m, 4H), 7.17 (ddd, J = 8.2, 7.3, 1.6 Hz, 1H), 6.73-6.68 (m, 2H), 4.56 (s, 2H) | null | [('dd', ['8.4Hz', '1.3Hz'], '2H', 8.26, 8.26), ('d', ['7.7Hz'], '1H', 7.73, 7.73), ('d', ['7.8Hz'], '1H', 7.61, 7.61), ('m', [], '1H', 7.57, 7.53), ('t', ['7.5Hz'], '1H', 7.47, 7.47), ('m', [], '4H', 7.41, 7.33), ('ddd', ['8.2Hz', '7.3Hz', '1.6Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 6.73, 6.68), ('s', [], '2H', 4.56, ... | 15 | 12 | 15 |
10.1002_adsc.201801082 | COc1ccc(C#Cc2ccccc2C#CC(=O)c2ccccc2)cc1 | 10 | 10 | [0.12040566 0.62265631 0.30985125 0.74765631] | [0.11709173 0.76484379 0.87818797 0.91015632] | 1H NMR | 400 MHz | CDCl3 | 8.32 (dd, J = 8.4, 1.3 Hz, 2H), 7.71-7.69 (m, 1H), 7.59-7.57 (m, 1H), 7.53-7.49 (m, 3H), 7.42 (td, J = 7.7, 1.4 Hz, 1H), 7.33 (td, J = 7.6, 1.3 Hz, 1H), 7.29-7.25 (m, 2H), 6.86 (d, J = 8.9 Hz, 2H), 3.81 (s, 3H) | null | [('dd', ['8.4Hz', '1.3Hz'], '2H', 8.32, 8.32), ('m', [], '1H', 7.71, 7.69), ('m', [], '1H', 7.59, 7.57), ('m', [], '3H', 7.53, 7.49), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.42, 7.42), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.33, 7.33), ('m', [], '2H', 7.29, 7.25), ('d', ['8.9Hz'], '2H', 6.86, 6.86), ('s', [], '3H', 3.81, 3.81)] | 16 | 10 | 16 |
10.1002_adsc.201801082 | CC(C)(C)C#Cc1ccccc1C#CC(=O)c1ccccc1 | 11 | 11 | [0.12123413 0.25664064 0.29797637 0.36523441] | [0.11764406 0.38085941 0.87874031 0.58320317] | 1H NMR | 400 MHz | CDCl3 | 8.31-8.29 (m, 2H), 7.66-7.61 (m, 2H), 7.53-7.47 (m, 3H), 7.38 (td, J = 7.6, 1.4 Hz, 1H), 7.30 (td, J = 7.6, 1.4 Hz, 1H), 1.33 (s, 9H) | null | [('m', [], '2H', 8.31, 8.29), ('m', [], '2H', 7.66, 7.61), ('m', [], '3H', 7.53, 7.47), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.38, 7.38), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.3, 7.3), ('s', [], '9H', 1.33, 1.33)] | 18 | 8 | 18 |
10.1002_adsc.201801082 | CC(C)C#Cc1ccccc1C#CC(=O)c1ccccc1 | 11 | 11 | [0.12068181 0.65312503 0.2861015 0.76250003] | [0.11819637 0.77695318 0.87818797 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 7.2 Hz, 2H), 7.66-7.61 (m, 2H), 7.53-7.48 (m, 3H), 7.39 (t, J = 7.6 Hz, 1H), 7.30 (t, J = 7.6 Hz, 1H), 2.87 (sept, J = 6.9 Hz, 1H), 1.29 (d, J = 6.9 Hz, 6H) | null | [('d', ['7.2Hz'], '2H', 8.33, 8.33), ('m', [], '2H', 7.66, 7.61), ('m', [], '3H', 7.53, 7.48), ('t', ['7.6Hz'], '1H', 7.39, 7.39), ('t', ['7.6Hz'], '1H', 7.3, 7.3), ('hept', ['6.9Hz'], '1H', 2.87, 2.87), ('d', ['6.9Hz'], '6H', 1.29, 1.29)] | 16 | 9 | 16 |
10.1002_adsc.201801082 | C[Si](C)(C)C#Cc1ccccc1C#CC(=O)c1ccccc1 | 12 | 12 | [0.12068181 0.22773438 0.29797637 0.33710938] | [0.11819637 0.35273438 0.87818797 0.57226566] | 1H NMR | 400 MHz | CDCl3 | 8.31-8.29 (m, 2H), 7.68-7.61 (m, 2H), 7.56 (ddd, J = 7.7, 1.5, 0.6 Hz, 1H), 7.53-7.49 (m, 2H), 7.41 (td, J = 7.6, 1.6 Hz, 1H), 7.36 (dt, J = 7.6, 3.8 Hz, 1H), 0.23 (s, 9H) | null | [('m', [], '2H', 8.31, 8.29), ('m', [], '2H', 7.68, 7.61), ('ddd', ['7.7Hz', '1.5Hz', '0.6Hz'], '1H', 7.56, 7.56), ('m', [], '2H', 7.53, 7.49), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.41, 7.41), ('dt', ['7.6Hz', '3.8Hz'], '1H', 7.36, 7.36), ('s', [], '9H', 0.23, 0.23)] | 18 | 8 | 18 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1ccccc1)c1ccc(F)cc1 | 12 | 12 | [0.12095797 0.64296876 0.32227844 0.76015626] | [0.11764406 0.77695318 0.87763573 0.90468751] | 1H NMR | 400 MHz | CDCl3 | 8.35-8.30 (m, 2H), 7.75-7.72 (m, 1H), 7.64-7.62 (m, 1H), 7.59-7.56 (m, 2H), 7.48 (td, J = 7.7, 1.4 Hz, 1H), 7.43-7.35 (m, 4H), 6.85-6.79 (m, 2H) | null | [('m', [], '2H', 8.35, 8.3), ('m', [], '1H', 7.75, 7.72), ('m', [], '1H', 7.64, 7.62), ('m', [], '2H', 7.59, 7.56), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.48, 7.48), ('m', [], '4H', 7.43, 7.35), ('m', [], '2H', 6.85, 6.79)] | 13 | 9 | 13 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1ccccc1)c1ccc(Cl)c(Cl)c1 | 13 | 13 | [0.12068181 0.27539064 0.32172612 0.39257816] | [0.11764406 0.40781252 0.87874031 0.62968753] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 2.0 Hz, 1H), 8.17 (dd, J = 8.2, 1.9 Hz, 1H), 7.72 (d, J = 7.7 Hz, 1H), 7.63 (d, J = 7.4 Hz, 1H), 7.56-7.49 (m, 2H), 7.49 (td, J = 7.7, 1.2 Hz, 1H), 7.40-7.35 (m, 4H), 7.10 (d, J = 8.3 Hz, 1H) | null | [('d', ['2.0Hz'], '1H', 8.27, 8.27), ('dd', ['8.2Hz', '1.9Hz'], '1H', 8.17, 8.17), ('d', ['7.7Hz'], '1H', 7.72, 7.72), ('d', ['7.4Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.56, 7.49), ('td', ['7.7Hz', '1.2Hz'], '1H', 7.49, 7.49), ('m', [], '4H', 7.4, 7.35), ('d', ['8.3Hz'], '1H', 7.1, 7.1)] | 12 | 10 | 12 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#Cc1ccccc1)/C=C/c1ccco1 | 13 | 13 | [0.12068181 0.72734378 0.30985125 0.84453128] | [0.11819637 0.86015628 0.87763573 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 15.8 Hz, 1H), 7.68 (dd, J = 7.7, 1.4 Hz, 1H), 7.62 (dd, J = 7.7, 1.3 Hz, 1H), 7.58-7.56 (m, 2H), 7.47-7.43 (m, 2H), 7.37 (td, J = 7.6, 1.3 Hz, 1H), 7.33-7.27 (m, 3H), 6.76 (d, J = 15.8 Hz, 1H), 6.36 (dd, J = 3.5, 1.8 Hz, 1H), 6.15 (d, J = 3.4 Hz, 1H) | null | [('d', ['15.8Hz'], '1H', 7.75, 7.75), ('dd', ['7.7Hz', '1.4Hz'], '1H', 7.68, 7.68), ('dd', ['7.7Hz', '1.3Hz'], '1H', 7.62, 7.62), ('m', [], '2H', 7.58, 7.56), ('m', [], '2H', 7.47, 7.43), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.37, 7.37), ('m', [], '3H', 7.33, 7.27), ('d', ['15.8Hz'], '1H', 6.76, 6.76), ('dd', ['3.5Hz', '1.... | 14 | 12 | 14 |
10.1002_adsc.201801082 | CCCCCC(=O)C#Cc1ccccc1C#Cc1ccccc1 | 14 | 14 | [0.12095797 0.34140627 0.33470563 0.45781253] | [0.11819637 0.47343753 0.87818797 0.69375001] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.57 (m, 4H), 7.42 (td, J = 7.7, 1.4 Hz, 1H), 7.42-7.37 (m, 3H), 7.33 (td, J = 7.6, 1.4 Hz, 1H), 2.67 (t, J = 7.2 Hz, 2H), 1.77-1.70 (m, 2H), 1.29-1.23 (m, 4H), 0.85 (t, J = 7.2 Hz, 3H) | null | [('m', [], '4H', 7.62, 7.57), ('td', ['7.7Hz', '1.4Hz'], '1H', 7.42, 7.42), ('m', [], '3H', 7.42, 7.37), ('td', ['7.6Hz', '1.4Hz'], '1H', 7.33, 7.33), ('t', ['7.2Hz'], '2H', 2.67, 2.67), ('m', [], '2H', 1.77, 1.7), ('m', [], '4H', 1.29, 1.23), ('t', ['7.2Hz'], '3H', 0.85, 0.85)] | 20 | 12 | 20 |
10.1002_adsc.201801082 | CC(=O)C#Cc1ccccc1C#Cc1ccccc1 | 14 | 15 | [0.12068181 0.79296882 0.27395048 0.91015632] | [0.11819637 0.08808594 0.87818797 0.27109377] | 1H NMR | 400 MHz | CDCl3 | 7.62-7.57 (m, 4H), 7.43 (td, J = 7.7, 1.3 Hz, 1H), 7.40-7.36 (m, 3H), 7.34 (td, J = 7.6, 1.3 Hz, 1H), 2.47 (s, 3H) | null | [('m', [], '4H', 7.62, 7.57), ('td', ['7.7Hz', '1.3Hz'], '1H', 7.43, 7.43), ('m', [], '3H', 7.4, 7.36), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.34, 7.34), ('s', [], '3H', 2.47, 2.47)] | 12 | 8 | 12 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1C#CC(=O)c1ccccc1)c1ccccc1 | 16 | 16 | [0.12068181 0.08671875 0.29825254 0.22929689] | [0.11930102 0.24570315 0.87929265 0.40781252] | 1H NMR | 400 MHz | CDCl3 | 8.28-8.26 (m, 4H), 7.81-7.79 (m, J = 5.7, 3.4 Hz, 2H), 7.58-7.54 (m, 4H), 7.44-7.40 (m, 4H) | null | [('m', [], '4H', 8.28, 8.26), ('m', ['5.7Hz', '3.4Hz'], '2H', 7.81, 7.79), ('m', [], '4H', 7.58, 7.54), ('m', [], '4H', 7.44, 7.4)] | 14 | 5 | 14 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3ccccc3)oc(-c3ccccc3)c21 | 16 | 16 | [0.12040566 0.62109375 0.28554919 0.73828132] | [0.11764406 0.75351568 0.87818797 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.37-8.35 (m, 2H), 7.86 (d, J = 7.5 Hz, 2H), 7.78-7.72 (m, 2H), 7.53-7.39 (m, 7H), 7.31 (t, J = 7.5 Hz, 1H) | null | [('m', [], '2H', 8.37, 8.35), ('d', ['7.5Hz'], '2H', 7.86, 7.86), ('m', [], '2H', 7.78, 7.72), ('m', [], '7H', 7.53, 7.39), ('t', ['7.5Hz'], '1H', 7.31, 7.31)] | 14 | 10 | 14 |
10.1002_adsc.201801082 | Cc1cccc(-c2oc(-c3ccccc3)c3c2-c2ccccc2C3=O)c1 | 17 | 17 | [0.12040566 0.19003907 0.28554919 0.31660157] | [0.11819637 0.33203125 0.87818797 0.53359376] | 1H NMR | 400 MHz | CDCl3 | 8.42-8.39 (m, 2H), 7.79-7.76 (m, 2H), 7.71-7.69 (m, 2H), 7.56-7.51 (m, 3H), 7.48-7.41 (m, 2H), 7.35 (t, J = 7.5 Hz, 1H), 7.25 (d, J = 6.8 Hz, 1H), 2.49 (s, 3H) | null | [('m', [], '2H', 8.42, 8.39), ('m', [], '2H', 7.79, 7.76), ('m', [], '2H', 7.71, 7.69), ('m', [], '3H', 7.56, 7.51), ('m', [], '2H', 7.48, 7.41), ('t', ['7.5Hz'], '1H', 7.35, 7.35), ('d', ['6.8Hz'], '1H', 7.25, 7.25), ('s', [], '3H', 2.49, 2.49)] | 16 | 12 | 16 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3cccc4ccccc34)oc(-c3ccccc3)c21 | 17 | 17 | [0.12068181 0.6039063 0.28582536 0.72890626] | [0.11709173 0.74570318 0.87818797 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.43 (dd, J = 8.4, 1.3 Hz, 2H), 8.27-8.24 (m, 1H), 8.02-7.94 (m, 2H), 7.95 (dd, J = 7.2, 1.2 Hz, 1H), 7.83 (ddd, J = 7.4, 1.3, 0.7 Hz, 1H), 7.65-7.51 (m, 5H), 7.49-7.45 (m, 1H), 7.39 (td, J = 7.5, 1.3 Hz, 1H), 7.32 (td, J = 7.5, 1.1 Hz, 1H), 7.14-7.11 (m, 1H) | null | [('dd', ['8.4Hz', '1.3Hz'], '2H', 8.43, 8.43), ('m', [], '1H', 8.27, 8.24), ('m', [], '2H', 8.02, 7.94), ('dd', ['7.2Hz', '1.2Hz'], '1H', 7.95, 7.95), ('ddd', ['7.4Hz', '1.3Hz', '0.7Hz'], '1H', 7.83, 7.83), ('m', [], '5H', 7.65, 7.51), ('m', [], '1H', 7.49, 7.45), ('td', ['7.5Hz', '1.3Hz'], '1H', 7.39, 7.39), ('td', ['... | 16 | 14 | 16 |
10.1002_adsc.201801082 | O=[N+]([O-])c1ccc(-c2oc(-c3ccccc3)c3c2-c2ccccc2C3=O)cc1 | 18 | 18 | [0.12068181 0.20917969 0.28582536 0.34121095] | [0.11764406 0.35957032 0.87818797 0.52500002] | 1H NMR | 400 MHz | CDCl3 | 8.45-8.42 (m, 3H), 8.08 (d, J = 9.0 Hz, 2H), 7.88 (d, J = 7.5 Hz, 1H), 7.81 (d, J = 7.6 Hz, 1H), 7.65-7.45 (m, 6H) | null | [('m', [], '3H', 8.45, 8.42), ('d', ['9.0Hz'], '2H', 8.08, 8.08), ('d', ['7.5Hz'], '1H', 7.88, 7.88), ('d', ['7.6Hz'], '1H', 7.81, 7.81), ('m', [], '6H', 7.65, 7.45)] | 13 | 9 | 13 |
10.1002_adsc.201801082 | CC(=O)c1ccc(-c2oc(-c3ccccc3)c3c2-c2ccccc2C3=O)cc1 | 18 | 18 | [0.12040566 0.59296879 0.2861015 0.73671876] | [0.11709173 0.7519532 0.87818797 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.39-8.37 (m, 2H), 8.11 (dd, J = 8.5, 1.7 Hz, 2H), 7.96 (dd, J = 8.5, 1.9 Hz, 2H), 7.81-7.75 (m, 2H), 7.57-7.47 (m, 4H), 7.38 (td, J = 7.5, 0.9 Hz, 1H), 2.67 (s, 3H) | null | [('m', [], '2H', 8.39, 8.37), ('dd', ['8.5Hz', '1.7Hz'], '2H', 8.11, 8.11), ('dd', ['8.5Hz', '1.9Hz'], '2H', 7.96, 7.96), ('m', [], '2H', 7.81, 7.75), ('m', [], '4H', 7.57, 7.47), ('td', ['7.5Hz', '0.9Hz'], '1H', 7.38, 7.38), ('s', [], '3H', 2.67, 2.67)] | 16 | 10 | 16 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3cccc(Br)c3)oc(-c3ccccc3)c21 | 19 | 19 | [0.12068181 0.23710939 0.28582536 0.36171876] | [0.11819637 0.37890629 0.87929265 0.57968752] | 1H NMR | 400 MHz | CDCl3 | 8.36-8.34 (m, 2H), 7.98 (t, J = 1.7 Hz, 1H), 7.79-7.76 (m, 2H), 7.68 (dt, J = 7.6, 0.7 Hz, 1H), 7.54-7.45 (m, 5H), 7.40-7.33 (m, 2H) | null | [('m', [], '2H', 8.36, 8.34), ('t', ['1.7Hz'], '1H', 7.98, 7.98), ('m', [], '2H', 7.79, 7.76), ('dt', ['7.6Hz', '0.7Hz'], '1H', 7.68, 7.68), ('m', [], '5H', 7.54, 7.45), ('m', [], '2H', 7.4, 7.33)] | 13 | 11 | 13 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3ccc(Cl)cc3)oc(-c3ccccc3)c21 | 19 | 19 | [0.12040566 0.67968757 0.2861015 0.81250007] | [0.11819637 0.82968756 0.87818797 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 8.36-8.33 (m, 2H), 7.80-7.76 (m, 3H), 7.67 (dt, J = 7.7, 0.8 Hz, 1H), 7.52-7.45 (m, 6H), 7.34 (td, J = 7.5, 0.9 Hz, 1H) | null | [('m', [], '2H', 8.36, 8.33), ('m', [], '3H', 7.8, 7.76), ('dt', ['7.7Hz', '0.8Hz'], '1H', 7.67, 7.67), ('m', [], '6H', 7.52, 7.45), ('td', ['7.5Hz', '0.9Hz'], '1H', 7.34, 7.34)] | 13 | 9 | 13 |
10.1002_adsc.201801082 | Nc1ccccc1-c1oc(-c2ccccc2)c2c1-c1ccccc1C2=O | 20 | 20 | [0.12040566 0.29492189 0.2861015 0.41132813] | [0.11819637 0.42734377 0.87929265 0.62812504] | 1H NMR | 400 MHz | CDCl3 | 8.37-8.34 (m, 2H), 7.79 (ddd, J = 7.5, 1.2, 0.7 Hz, 1H), 7.61-7.44 (m, 6H), 7.34-7.26 (m, 2H), 6.92-6.85 (m, 2H), 4.35 (s, 2H) | null | [('m', [], '2H', 8.37, 8.34), ('ddd', ['7.5Hz', '1.2Hz', '0.7Hz'], '1H', 7.79, 7.79), ('m', [], '6H', 7.61, 7.44), ('m', [], '2H', 7.34, 7.26), ('m', [], '2H', 6.92, 6.85), ('s', [], '2H', 4.35, 4.35)] | 15 | 12 | 15 |
10.1002_adsc.201801082 | CC(C)(C)c1oc(-c2ccccc2)c2c1-c1ccccc1C2=O | 21 | 21 | [0.12068181 0.38847659 0.28582536 0.48828129] | [0.11819637 0.50468753 0.87874031 0.70468756] | 1H NMR | 400 MHz | CDCl3 | 8.34-8.32 (m, 2H), 7.77 (ddd, J = 7.5, 1.3, 0.7 Hz, 1H), 7.63 (dt, J = 7.8, 0.8 Hz, 1H), 7.52-7.47 (m, 3H), 7.44-7.40 (m, 1H), 7.29 (td, J = 7.5, 1.0 Hz, 1H), 1.54 (s, 9H) | null | [('m', [], '2H', 8.34, 8.32), ('ddd', ['7.5Hz', '1.3Hz', '0.7Hz'], '1H', 7.77, 7.77), ('dt', ['7.8Hz', '0.8Hz'], '1H', 7.63, 7.63), ('m', [], '3H', 7.52, 7.47), ('m', [], '1H', 7.44, 7.4), ('td', ['7.5Hz', '1.0Hz'], '1H', 7.29, 7.29), ('s', [], '9H', 1.54, 1.54)] | 18 | 8 | 18 |
10.1002_adsc.201801082 | CC(C)c1oc(-c2ccccc2)c2c1-c1ccccc1C2=O | 21 | 22 | [0.12095797 0.77578126 0.28582536 0.86796878] | [0.11764406 0.08789063 0.87818797 0.3230469 ] | 1H NMR | 400 MHz | CDCl3 | 8.30 (dd, J = 8.2, 1.4 Hz, 2H), 7.76 (d, J = 7.4 Hz, 1H), 7.51-7.39 (m, 5H), 7.30-7.26 (m, 1H), 3.26 (sept, J = 7.0 Hz, 1H), 1.46 (d, J = 7.0 Hz, 6H) | null | [('dd', ['8.2Hz', '1.4Hz'], '2H', 8.3, 8.3), ('d', ['7.4Hz'], '1H', 7.76, 7.76), ('m', [], '5H', 7.51, 7.39), ('m', [], '1H', 7.3, 7.26), ('hept', ['7.0Hz'], '1H', 3.26, 3.26), ('d', ['7.0Hz'], '6H', 1.46, 1.46)] | 16 | 9 | 16 |
10.1002_adsc.201801082 | C[Si](C)(C)c1oc(-c2ccccc2)c2c1-c1ccccc1C2=O | 22 | 22 | [0.12068181 0.42656253 0.2861015 0.52656254] | [0.11709173 0.54296879 0.87818797 0.72656257] | 1H NMR | 400 MHz | CDCl3 | 8.35 (dd, J = 8.4, 1.4 Hz, 2H), 7.77 (dt, J = 7.5, 1.0 Hz, 1H), 7.53-7.44 (m, 5H), 7.32 (ddd, J = 7.5, 6.5, 1.9 Hz, 1H), 0.48 (s, 9H) | null | [('dd', ['8.4Hz', '1.4Hz'], '2H', 8.35, 8.35), ('dt', ['7.5Hz', '1.0Hz'], '1H', 7.77, 7.77), ('m', [], '5H', 7.53, 7.44), ('ddd', ['7.5Hz', '6.5Hz', '1.9Hz'], '1H', 7.32, 7.32), ('s', [], '9H', 0.48, 0.48)] | 18 | 8 | 18 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3ccccc3)oc(-c3ccc(F)cc3)c21 | 23 | 23 | [0.12095797 0.08554688 0.30929893 0.20351564] | [0.11709173 0.21953126 0.87818797 0.42265628] | 1H NMR | 400 MHz | CDCl3 | 8.40-8.37 (m, 2H), 7.88-7.85 (m, 2H), 7.79-7.75 (m, 2H), 7.56-7.52 (m, 3H), 7.46-7.42 (m, 1H), 7.34 (td, J = 7.5, 0.9 Hz, 1H), 7.21-7.16 (m, 2H) | null | [('m', [], '2H', 8.4, 8.37), ('m', [], '2H', 7.88, 7.85), ('m', [], '2H', 7.79, 7.75), ('m', [], '3H', 7.56, 7.52), ('m', [], '1H', 7.46, 7.42), ('td', ['7.5Hz', '0.9Hz'], '1H', 7.34, 7.34), ('m', [], '2H', 7.21, 7.16)] | 13 | 9 | 13 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3ccccc3)oc(-c3ccc(Cl)c(Cl)c3)c21 | 23 | 23 | [0.12068181 0.49140629 0.30847045 0.62578128] | [0.11764406 0.64140628 0.87818797 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 1.9 Hz, 1H), 8.17 (dd, J = 8.4, 2.0 Hz, 1H), 7.80-7.77 (m, 2H), 7.70-7.66 (m, 2H), 7.53-7.41 (m, 5H), 7.30 (td, J = 7.5, 1.0 Hz, 1H) | null | [('d', ['1.9Hz'], '1H', 8.27, 8.27), ('dd', ['8.4Hz', '2.0Hz'], '1H', 8.17, 8.17), ('m', [], '2H', 7.8, 7.77), ('m', [], '2H', 7.7, 7.66), ('m', [], '5H', 7.53, 7.41), ('td', ['7.5Hz', '1.0Hz'], '1H', 7.3, 7.3)] | 12 | 10 | 12 |
10.1002_adsc.201801082 | O=C1c2ccccc2-c2c(-c3ccccc3)oc(/C=C/c3ccco3)c21 | 24 | 24 | [0.12068181 0.11484375 0.32144995 0.23164063] | [0.11764406 0.24765627 0.87818797 0.44960939] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.75 (m, 5H), 7.55-7.50 (m, 4H), 7.44-7.40 (m, 1H), 7.34 (td, J = 7.5, 0.9 Hz, 1H), 7.03 (d, J = 16.0 Hz, 1H), 6.62 (dd, J = 3.4, 0.6 Hz, 1H), 6.50 (dd, J = 3.4, 1.8 Hz, 1H) | null | [('m', [], '5H', 7.87, 7.75), ('m', [], '4H', 7.55, 7.5), ('m', [], '1H', 7.44, 7.4), ('td', ['7.5Hz', '0.9Hz'], '1H', 7.34, 7.34), ('d', ['16.0Hz'], '1H', 7.03, 7.03), ('dd', ['3.4Hz', '0.6Hz'], '1H', 6.62, 6.62), ('dd', ['3.4Hz', '1.8Hz'], '1H', 6.5, 6.5)] | 14 | 12 | 14 |
10.1002_adsc.201801082 | CCCCCc1oc(-c2ccccc2)c2c1C(=O)c1ccccc1-2 | 24 | 24 | [0.12095797 0.54804692 0.333601 0.66445314] | [0.11709173 0.68203126 0.87818797 0.88359378] | 1H NMR | 400 MHz | CDCl3 | 7.81-7.78 (m, 2H), 7.74-7.72 (m, 2H), 7.53-7.48 (m, 3H), 7.41-7.37 (m, 1H), 7.31 (td, J = 7.5, 0.9 Hz, 1H), 2.88 (t, J = 7.1 Hz, 2H), 1.90-1.82 (m, 2H), 1.43-1.36 (m, 4H), 0.92 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 7.81, 7.78), ('m', [], '2H', 7.74, 7.72), ('m', [], '3H', 7.53, 7.48), ('m', [], '1H', 7.41, 7.37), ('td', ['7.5Hz', '0.9Hz'], '1H', 7.31, 7.31), ('t', ['7.1Hz'], '2H', 2.88, 2.88), ('m', [], '2H', 1.9, 1.82), ('m', [], '4H', 1.43, 1.36), ('t', ['7.1Hz'], '3H', 0.92, 0.92)] | 20 | 12 | 20 |
10.1002_adsc.201801082 | Cc1oc(-c2ccccc2)c2c1C(=O)c1ccccc1-2 | 25 | 25 | [0.12068181 0.17197266 0.24854379 0.28828126] | [0.11764406 0.30507814 0.87818797 0.48750004] | 1H NMR | 400 MHz | CDCl3 | 7.78 (dd, J = 8.3, 1.1 Hz, 2H), 7.73-7.70 (m, 2H), 7.52-7.458 (m, 3H), 7.41-7.36 (m, 1H), 7.30 (td, J = 7.5, 0.8 Hz, 1H), 2.54 (s, 3H) | null | [('dd', ['8.3Hz', '1.1Hz'], '2H', 7.78, 7.78), ('m', [], '2H', 7.73, 7.7), ('m', [], '3H', 7.52, 7.46), ('m', [], '1H', 7.41, 7.36), ('td', ['7.5Hz', '0.8Hz'], '1H', 7.3, 7.3), ('s', [], '3H', 2.54, 2.54)] | 12 | 8 | 12 |
10.1002_adsc.201801082 | O=C(c1ccccc1)c1oc(-c2ccccc2)c2c1-c1ccccc1C2=O | 25 | 25 | [0.12068181 0.58671878 0.28582536 0.71171878] | [0.11819637 0.72695314 0.87929265 0.91093753] | 1H NMR | 400 MHz | CDCl3 | 8.35 (dd, J = 7.6, 1.8 Hz, 2H), 8.26-8.20 (m, 3H), 7.79 (d, J = 7.4 Hz, 1H), 7.68-7.44 (m, 7H), 7.46 (t, J = 7.5 Hz, 1H) | null | [('dd', ['7.6Hz', '1.8Hz'], '2H', 8.35, 8.35), ('m', [], '3H', 8.26, 8.2), ('d', ['7.4Hz'], '1H', 7.79, 7.79), ('m', [], '7H', 7.68, 7.44), ('t', ['7.5Hz'], '1H', 7.46, 7.46)] | 14 | 10 | 14 |
10.1039_c6gc02656g | Cc1cccc(C#CC2(O)CCC2)c1 | 1 | 1 | [0.16514353 0.68515631 0.29493861 0.78515632] | [0.14857395 0.83437501 0.84781045 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 7.25 (s, 1H), 7.23 (d, J = 8.1 Hz, 1H), 7.18 (t, J = 7.5 Hz, 1H), 7.10 (d, J = 7.5 Hz, 1H), 2.51 (dt, J = 15.8, 6.3 Hz, 2H), 2.34 (t, J = 9.3 Hz, 2H), 2.30 (s, 3H), 1.85 (m, 2H) | null | [('s', [], '1H', 7.25, 7.25), ('d', ['8.1Hz'], '1H', 7.23, 7.23), ('t', ['7.5Hz'], '1H', 7.18, 7.18), ('d', ['7.5Hz'], '1H', 7.1, 7.1), ('dt', ['15.8Hz', '6.3Hz'], '2H', 2.51, 2.51), ('t', ['9.3Hz'], '2H', 2.34, 2.34), ('s', [], '3H', 2.3, 2.3), ('m', [], '2H', 1.85, 1.85)] | 14 | 8 | 13 |
10.1039_c6gc02656g | Cc1cccc(C#CC2(O)CCC2)c1 | 1 | 1 | [0.16514353 0.68515631 0.29493861 0.78515632] | [0.14857395 0.83437501 0.84781045 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 137.94, 132.27, 129.19, 128.72, 128.17, 122.49, 92.16, 83.58, 68.31, 38.64, 21.20, 12.98 | null | [(137.94, None, None), (132.27, None, None), (129.19, None, None), (128.72, None, None), (128.17, None, None), (122.49, None, None), (92.16, None, None), (83.58, None, None), (68.31, None, None), (38.64, None, None), (21.2, None, None), (12.98, None, None)] | 13 | 12 | 12 |
10.1039_c6gc02656g | OC1(C#Cc2ccc(Cl)cc2)CCC1 | 2 | 2 | [0.16017266 0.15351563 0.27229351 0.27382814] | [0.14857395 0.32460939 0.84891508 0.42304688] | 1H NMR | 400 MHz | CDCl3 | 7.40-7.19 (m, 4H), 2.53-2.47 (m, 2H), 2.36-2.29 (m, 2H), 1.89-1.81 (m, 2H) | null | [('m', [], '4H', 7.4, 7.19), ('m', [], '2H', 2.53, 2.47), ('m', [], '2H', 2.36, 2.29), ('m', [], '2H', 1.89, 1.81)] | 11 | 5 | 10 |
10.1039_c6gc02656g | OC1(C#Cc2ccc(Cl)cc2)CCC1 | 2 | 2 | [0.16017266 0.15351563 0.27229351 0.27382814] | [0.14857395 0.32460939 0.84891508 0.42304688] | 13C NMR | 100 MHz | CDCl3 | 134.07, 131.54, 129.78, 129.50, 128.58, 124.42, 93.71, 82.09, 68.22, 38.52, 12.97 | null | [(134.07, None, None), (131.54, None, None), (129.78, None, None), (129.5, None, None), (128.58, None, None), (124.42, None, None), (93.71, None, None), (82.09, None, None), (68.22, None, None), (38.52, None, None), (12.97, None, None)] | 12 | 9 | 11 |
10.1039_c6gc02656g | c1(/C(F)=C2/CCCC2=O)ccccc1 | 2 | 2 | [0.1557541 0.76250003 0.25158153 0.81718753] | [0.14802163 0.86171876 0.84836274 0.90546879] | 1H NMR | 400 MHz | CDCl3 | 7.79 (dd, J = 8.0, 1.5 Hz, 2H), 7.46-7.40 (m, 3H), 2.94 (td, J = 7.3, 3.3 Hz, 2H), 2.43 (td, J = 7.9, 1.2 Hz, 2H), 1.99 (m, 2H) | null | [('dd', ['8.0Hz', '1.5Hz'], '2H', 7.79, 7.79), ('m', [], '3H', 7.46, 7.4), ('td', ['7.3Hz', '3.3Hz'], '2H', 2.94, 2.94), ('td', ['7.9Hz', '1.2Hz'], '2H', 2.43, 2.43), ('m', [], '2H', 1.99, 1.99)] | 11 | 6 | 11 |
10.1039_c6gc02656g | c1(/C(F)=C2/CCCC2=O)ccccc1 | 2 | 2 | [0.1557541 0.76250003 0.25158153 0.81718753] | [0.14802163 0.86171876 0.84836274 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 204.7 (d, J = 14.4 Hz), 162.4 (d, J = 270.7 Hz), 131.1, 130.0, 129.7, 128.7 (d, J = 7.0 Hz), 127.8, 117.3 (d, J = 19.4 Hz), 40.7 (d, J = 4.3 Hz), 27.6 (d, J = 3.9 Hz), 19.4 | null | [(204.7, 'd', 14.4), (162.4, 'd', 270.7), (131.1, None, None), (130.0, None, None), (129.7, None, None), (128.7, 'd', 7.0), (127.8, None, None), (117.3, 'd', 19.4), (40.7, 'd', 4.3), (27.6, 'd', 3.9), (19.4, None, None)] | 12 | 10 | 11 |
10.1039_c6gc02656g | Cc1cccc(/C(F)=C2/CCCC2=O)c1 | 3 | 3 | [0.1529925 0.20742189 0.29549095 0.27851563] | [0.1474693 0.32460939 0.84946742 0.50585941] | 1H NMR | 400 MHz | CDCl3 | 7.59-7.58 (m, 2H), 7.33-7.26 (m, 2H), 2.93 (td, J = 7.3, 3.3 Hz, 2H), 2.43 (td, J = 7.9, 1.3 Hz, 2H), 2.39 (s, 3H), 1.99 (m, 2H) | null | [('m', [], '2H', 7.59, 7.58), ('m', [], '2H', 7.33, 7.26), ('td', ['7.3Hz', '3.3Hz'], '2H', 2.93, 2.93), ('td', ['7.9Hz', '1.3Hz'], '2H', 2.43, 2.43), ('s', [], '3H', 2.39, 2.39), ('m', [], '2H', 1.99, 1.99)] | 13 | 8 | 13 |
10.1039_c6gc02656g | Cc1cccc(/C(F)=C2/CCCC2=O)c1 | 3 | 3 | [0.1529925 0.20742189 0.29549095 0.27851563] | [0.1474693 0.32460939 0.84946742 0.50585941] | 13C NMR | 100 MHz | CDCl3 | 204.7 (d, J = 14.3 Hz), 162.7 (d, J = 270.6 Hz), 161.3, 137.4, 131.9, 129.9, 129.7, 129.1 (d, J = 6.7 Hz), 127.7, 126.0 (d, J = 7.0 Hz), 117.1 (d, J = 19.5 Hz), 40.7 (d, J = 4.3 Hz), 27.6 (d, J = 3.9 Hz), 21.3, 19.4 | null | [(204.7, 'd', 14.3), (162.7, 'd', 270.6), (161.3, None, None), (137.4, None, None), (131.9, None, None), (129.9, None, None), (129.7, None, None), (129.1, 'd', 6.7), (127.7, None, None), (126.0, 'd', 7.0), (117.1, 'd', 19.5), (40.7, 'd', 4.3), (27.6, 'd', 3.9), (21.3, None, None), (19.4, None, None)] | 13 | 13 | 15 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1ccc(-c2ccccc2)cc1 | 3 | 3 | [0.16017266 0.52070317 0.30985125 0.63242193] | [0.14802163 0.67656253 0.84946742 0.85859379] | 1H NMR | 400 MHz | CDCl3 | 7.90 (d, J = 8.4 Hz, 2H), 7.64 (t, J = 8.1 Hz, 4H), 7.46 (t, J = 7.5 Hz, 2H), 7.38 (dd, J = 8.4, 6.3 Hz, 1H), 2.97 (td, J = 7.3, 3.3 Hz, 2H), 2.46 (td, J = 7.9, 1.3 Hz, 2H), 2.01 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.9, 7.9), ('t', ['8.1Hz'], '4H', 7.64, 7.64), ('t', ['7.5Hz'], '2H', 7.46, 7.46), ('dd', ['8.4Hz', '6.3Hz'], '1H', 7.38, 7.38), ('td', ['7.3Hz', '3.3Hz'], '2H', 2.97, 2.97), ('td', ['7.9Hz', '1.3Hz'], '2H', 2.46, 2.46), ('m', [], '2H', 2.01, 2.01)] | 15 | 8 | 15 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1ccc(-c2ccccc2)cc1 | 3 | 3 | [0.16017266 0.52070317 0.30985125 0.63242193] | [0.14802163 0.67656253 0.84946742 0.85859379] | 13C NMR | 100 MHz | CDCl3 | 204.9 (d, J = 14.3 Hz), 160.9 (d, J = 214.3 Hz), 143.8, 140.2, 129.1 (d, J = 7.3 Hz), 128.8, 127.8, 127.2, 126.5, 117.5, 40.8 (d, J = 4.3 Hz), 27.8 (d, J = 4.1 Hz), 19.4 | null | [(204.9, 'd', 14.3), (160.9, 'd', 214.3), (143.8, None, None), (140.2, None, None), (129.1, 'd', 7.3), (128.8, None, None), (127.8, None, None), (127.2, None, None), (126.5, None, None), (117.5, None, None), (40.8, 'd', 4.3), (27.8, 'd', 4.1), (19.4, None, None)] | 18 | 14 | 13 |
10.1039_c6gc02656g | COc1ccc(/C(F)=C2/CCCC2=O)cc1 | 4 | 4 | [0.15796338 0.09814454 0.29825254 0.18466797] | [0.1474693 0.23183595 0.84836274 0.38613283] | 1H NMR | 300 MHz | CDCl3 | 7.81 (d, J = 8.8 Hz, 2H), 6.92 (d, J = 8.8 Hz, 2H), 3.85 (s, 3H), 2.92 (td, J = 7.2, 3.1 Hz, 2H), 2.43 (t, J = 7.9 Hz, 2H), 1.97 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 7.81, 7.81), ('d', ['8.8Hz'], '2H', 6.92, 6.92), ('s', [], '3H', 3.85, 3.85), ('td', ['7.2Hz', '3.1Hz'], '2H', 2.92, 2.92), ('t', ['7.9Hz'], '2H', 2.43, 2.43), ('m', [], '2H', 1.97, 1.97)] | 13 | 6 | 13 |
10.1039_c6gc02656g | COc1ccc(/C(F)=C2/CCCC2=O)cc1 | 4 | 4 | [0.15796338 0.09814454 0.29825254 0.18466797] | [0.1474693 0.23183595 0.84836274 0.38613283] | 13C NMR | 100 MHz | CDCl3 | 204.8 (d, J = 17.7 Hz), 163.8 (d, J = 220.1 Hz), 161.7, 161.2, 130.5 (d, J = 7.7 Hz), 122.2, 115.8, 113.2, 55.3, 40.9 (d, J = 4.2 Hz), 27.7 (d, J = 4.3 Hz), 19.5 | null | [(204.8, 'd', 17.7), (163.8, 'd', 220.1), (161.7, None, None), (161.2, None, None), (130.5, 'd', 7.7), (122.2, None, None), (115.8, None, None), (113.2, None, None), (55.3, None, None), (40.9, 'd', 4.2), (27.7, 'd', 4.3), (19.5, None, None)] | 13 | 11 | 12 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1ccc(F)cc1 | 4 | 4 | [0.15796338 0.40078126 0.27615977 0.48984377] | [0.1474693 0.53750001 0.84836274 0.71953128] | 1H NMR | 400 MHz | CDCl3 | 7.85-7.80 (m, 2H), 7.12-7.07 (m, 2H), 2.93 (td, J = 7.3, 3.3 Hz, 2H), 2.43 (td, J = 7.9, 1.3 Hz, 2H), 1.98 (m, 2H) | null | [('m', [], '2H', 7.85, 7.8), ('m', [], '2H', 7.12, 7.07), ('td', ['7.3Hz', '3.3Hz'], '2H', 2.93, 2.93), ('td', ['7.9Hz', '1.3Hz'], '2H', 2.43, 2.43), ('m', [], '2H', 1.98, 1.98)] | 10 | 5 | 10 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1ccc(F)cc1 | 4 | 4 | [0.15796338 0.40078126 0.27615977 0.48984377] | [0.1474693 0.53750001 0.84836274 0.71953128] | 13C NMR | 100 MHz | CDCl3 | 204.77 (d, J = 14.3 Hz), 174.58, 165.37, 162.79 (d, J = 18.0 Hz), 160.03, 131.10 (dd, J = 9.1, 7.2 Hz), 125.78, 117.21 (d, J = 19.5 Hz), 115.13, 114.91, 40.77 (d, J = 4.6 Hz), 27.65 (d, J = 4.4 Hz), 19.39 | null | [(204.77, 'd', 14.3), (174.58, None, None), (165.37, None, None), (162.79, 'd', 18.0), (160.03, None, None), (131.1, 'dd', [9.1, 7.2]), (125.78, None, None), (117.21, 'd', 19.5), (115.13, None, None), (114.91, None, None), (40.77, 'd', 4.6), (27.65, 'd', 4.4), (19.39, None, None)] | 12 | 10 | 13 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1ccc(Cl)cc1 | 4 | 4 | [0.15271634 0.73593756 0.27919751 0.82500003] | [0.14802163 0.84375007 0.84836274 0.91562506] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 8.5 Hz, 2H), 7.37 (d, J = 8.5 Hz, 2H), 2.91 (td, J = 7.2, 3.3 Hz, 2H), 2.42 (t, J = 7.8 Hz, 2H), 1.97 (m, 2H) | null | [('d', ['8.5Hz'], '2H', 7.74, 7.74), ('d', ['8.5Hz'], '2H', 7.37, 7.37), ('td', ['7.2Hz', '3.3Hz'], '2H', 2.91, 2.91), ('t', ['7.8Hz'], '2H', 2.42, 2.42), ('m', [], '2H', 1.97, 1.97)] | 10 | 5 | 10 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1ccc(Cl)cc1 | 4 | 4 | [0.15271634 0.73593756 0.27919751 0.82500003] | [0.14802163 0.84375007 0.84836274 0.91562506] | 13C NMR | 100 MHz | CDCl3 | 204.71 (d, J = 14.4 Hz), 162.43 (d, J = 270.7 Hz), 131.14, 130.0, 129.7, 128.76 (d, J = 7.0 Hz), 127.80, 117.31 (d, J = 19.4 Hz), 40.74 (d, J = 4.3 Hz), 27.63 (d, J = 3.9 Hz), 19.49 | null | [(204.71, 'd', 14.4), (162.43, 'd', 270.7), (131.14, None, None), (130.0, None, None), (129.7, None, None), (128.76, 'd', 7.0), (127.8, None, None), (117.31, 'd', 19.4), (40.74, 'd', 4.3), (27.63, 'd', 3.9), (19.49, None, None)] | 12 | 10 | 11 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1cccs1 | 5 | 5 | [0.15382098 0.51328127 0.2689796 0.58203129] | [0.14857395 0.63046881 0.84836274 0.81093751] | 1H NMR | 400 MHz | CDCl3 | 8.16 (d, J = 3.9 Hz, 1H), 7.53 (ddd, J = 4.5, 3.1, 1.1 Hz, 1H), 7.12 (ddd, J = 5.1, 3.9, 2.0 Hz, 1H), 2.94 (td, J = 7.3, 3.1 Hz, 2H), 2.48 (td, J = 7.9, 1.3 Hz, 2H), 2.00 (m, 2H) | null | [('d', ['3.9Hz'], '1H', 8.16, 8.16), ('ddd', ['4.5Hz', '3.1Hz', '1.1Hz'], '1H', 7.53, 7.53), ('ddd', ['5.1Hz', '3.9Hz', '2.0Hz'], '1H', 7.12, 7.12), ('td', ['7.3Hz', '3.1Hz'], '2H', 2.94, 2.94), ('td', ['7.9Hz', '1.3Hz'], '2H', 2.48, 2.48), ('m', [], '2H', 2.0, 2.0)] | 9 | 6 | 9 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\F)c1cccs1 | 5 | 5 | [0.15382098 0.51328127 0.2689796 0.58203129] | [0.14857395 0.63046881 0.84836274 0.81093751] | 13C NMR | 100 MHz | CDCl3 | 205.09 (d, J = 14.7 Hz), 158.45 (d, J = 256 Hz), 132.40, 131.12 (d, J = 8.9 Hz), 130.53, 127.07, 115.56 (d, J = 21.0 Hz), 40.67 (d, J = 3.8 Hz), 27.75 (d, J = 4.6 Hz), 19.78 | null | [(205.09, 'd', 14.7), (158.45, 'd', 256.0), (132.4, None, None), (131.12, 'd', 8.9), (130.53, None, None), (127.07, None, None), (115.56, 'd', 21.0), (40.67, 'd', 3.8), (27.75, 'd', 4.6), (19.78, None, None)] | 10 | 10 | 10 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)c1ccccc1 | 6 | 6 | [0.16624817 0.26347657 0.28389222 0.33222657] | [0.14857395 0.37968753 0.84836274 0.47890626] | 1H NMR | 300 MHz | CDCl3 | 7.39 (s, 5H), 2.98 (t, J = 7.3 Hz, 2H), 2.45 (t, J = 7.8 Hz, 2H), 2.00 (m, 2H) | null | [('s', [], '5H', 7.39, 7.39), ('t', ['7.3Hz'], '2H', 2.98, 2.98), ('t', ['7.8Hz'], '2H', 2.45, 2.45), ('m', [], '2H', 2.0, 2.0)] | 11 | 6 | 11 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)c1ccccc1 | 6 | 6 | [0.16624817 0.26347657 0.28389222 0.33222657] | [0.14857395 0.37968753 0.84836274 0.47890626] | 13C NMR | 100 MHz | CDCl3 | 201.80, 143.09, 136.60, 134.17, 129.69, 128.95, 127.78, 41.16, 32.66, 18.74 | null | [(201.8, None, None), (143.09, None, None), (136.6, None, None), (134.17, None, None), (129.69, None, None), (128.95, None, None), (127.78, None, None), (41.16, None, None), (32.66, None, None), (18.74, None, None)] | 12 | 10 | 10 |
10.1039_c6gc02656g | COc1ccc(/C(Cl)=C2/CCCC2=O)cc1 | 6 | 6 | [0.16210577 0.49531254 0.30432805 0.58437501] | [0.14691699 0.63046881 0.84836274 0.75546881] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 8.8 Hz, 2H), 6.88 (d, J = 8.8 Hz, 2H), 3.84 (s, 3H), 2.97 (t, J = 7.3 Hz, 2H), 2.46 (t, J = 7.9 Hz, 2H), 1.99 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 7.41, 7.41), ('d', ['8.8Hz'], '2H', 6.88, 6.88), ('s', [], '3H', 3.84, 3.84), ('t', ['7.3Hz'], '2H', 2.97, 2.97), ('t', ['7.9Hz'], '2H', 2.46, 2.46), ('m', [], '2H', 1.99, 1.99)] | 13 | 6 | 13 |
10.1039_c6gc02656g | COc1ccc(/C(Cl)=C2/CCCC2=O)cc1 | 6 | 6 | [0.16210577 0.49531254 0.30432805 0.58437501] | [0.14691699 0.63046881 0.84836274 0.75546881] | 13C NMR | 100 MHz | CDCl3 | 199.55, 163.31, 156.08, 131.50, 129.93, 121.91, 113.66, 55.47, 33.04, 32.09, 16.28 | null | [(199.55, None, None), (163.31, None, None), (156.08, None, None), (131.5, None, None), (129.93, None, None), (121.91, None, None), (113.66, None, None), (55.47, None, None), (33.04, None, None), (32.09, None, None), (16.28, None, None)] | 13 | 11 | 11 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)c1ccc(F)cc1 | 6 | 6 | [0.16044882 0.77265629 0.28113062 0.86015628] | [0.14898819 0.88203129 0.69150403 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.41 (dd, J = 8.5, 5.4 Hz, 2H), 7.05 (t, J = 8.6 Hz, 2H), 2.97 (t, J = 7.3 Hz, 2H), 2.46 (t, J = 7.9 Hz, 2H), 2.00 (m, 2H) | null | [('dd', ['8.5Hz', '5.4Hz'], '2H', 7.41, 7.41), ('t', ['8.6Hz'], '2H', 7.05, 7.05), ('t', ['7.3Hz'], '2H', 2.97, 2.97), ('t', ['7.9Hz'], '2H', 2.46, 2.46), ('m', [], '2H', 2.0, 2.0)] | 10 | 5 | 10 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)c1ccc(F)cc1 | 6 | 6 | [0.16044882 0.77265629 0.28113062 0.86015628] | [0.14898819 0.88203129 0.69150403 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 201.83, 164.54, 162.05, 141.95, 134.37, 132.48, 131.21 (d, J = 8.6 Hz), 114.97, 114.75, 41.18, 32.73, 18.68 | null | [(201.83, None, None), (164.54, None, None), (162.05, None, None), (141.95, None, None), (134.37, None, None), (132.48, None, None), (131.21, 'd', 8.6), (114.97, None, None), (114.75, None, None), (41.18, None, None), (32.73, None, None), (18.68, None, None)] | 12 | 10 | 12 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)c1ccc(Cl)cc1 | 7 | 7 | [0.15989649 0.23691408 0.28637767 0.32363283] | [0.14802163 0.36171876 0.84836274 0.46015626] | 1H NMR | 400 MHz | CDCl3 | 7.32 (s, 4H), 2.94 (t, J = 7.4 Hz, 2H), 2.43 (t, J = 7.9 Hz, 2H), 1.98 (m, 2H) | null | [('s', [], '4H', 7.32, 7.32), ('t', ['7.4Hz'], '2H', 2.94, 2.94), ('t', ['7.9Hz'], '2H', 2.43, 2.43), ('m', [], '2H', 1.98, 1.98)] | 10 | 5 | 10 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)CCCCl | 7 | 7 | [0.15603027 0.47265629 0.3032234 0.53359376] | [0.14857395 0.57421879 0.84836274 0.70078131] | 1H NMR | 400 MHz | CDCl3 | 3.56 (t, J = 6.9 Hz, 2H), 3.18 (t, J = 7.4 Hz, 2H), 2.79 (t, J = 7.3 Hz, 2H), 2.45 (t, J = 7.9 Hz, 2H), 2.06 (dt, J = 14.1, 7.0 Hz, 2H), 1.92 (m, 2H) | null | [('t', ['6.9Hz'], '2H', 3.56, 3.56), ('t', ['7.4Hz'], '2H', 3.18, 3.18), ('t', ['7.3Hz'], '2H', 2.79, 2.79), ('t', ['7.9Hz'], '2H', 2.45, 2.45), ('dt', ['14.1Hz', '7.0Hz'], '2H', 2.06, 2.06), ('m', [], '2H', 1.92, 1.92)] | 12 | 6 | 12 |
10.1039_c6gc02656g | O=C1CCC/C1=C(\Cl)CCCCl | 7 | 7 | [0.15603027 0.47265629 0.3032234 0.53359376] | [0.14857395 0.57421879 0.84836274 0.70078131] | 13C NMR | 100 MHz | CDCl3 | 204.18, 147.94, 134.11, 43.81, 41.24, 32.57, 31.54, 30.96, 18.72 | null | [(204.18, None, None), (147.94, None, None), (134.11, None, None), (43.81, None, None), (41.24, None, None), (32.57, None, None), (31.54, None, None), (30.96, None, None), (18.72, None, None)] | 9 | 9 | 9 |
10.1039_c6gc02656g | C/C(Cl)=C1/CCCC1=O | 7 | 7 | [0.15382098 0.71406254 0.24495371 0.77187501] | [0.1474693 0.81562504 0.84836274 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 3.56 (t, J = 6.3 Hz, 2H), 2.72 (t, J = 7.1 Hz, 2H), 2.09 (m, 2H), 2.01 (s, 3H) | null | [('t', ['6.3Hz'], '2H', 3.56, 3.56), ('t', ['7.1Hz'], '2H', 2.72, 2.72), ('m', [], '2H', 2.09, 2.09), ('s', [], '3H', 2.01, 2.01)] | 9 | 4 | 9 |
10.1039_c6gc02656g | C/C(Cl)=C1/CCCC1=O | 7 | 7 | [0.15382098 0.71406254 0.24495371 0.77187501] | [0.1474693 0.81562504 0.84836274 0.91250001] | 13C NMR | 100 MHz | CDCl3 | 210.13, 120.33, 90.60, 43.96, 42.19, 26.47, 4.07 | null | [(210.13, None, None), (120.33, None, None), (90.6, None, None), (43.96, None, None), (42.19, None, None), (26.47, None, None), (4.07, None, None)] | 7 | 7 | 7 |
10.1039_c6gc02656g | CCCC/C(Br)=C1/CCCC1=O | 8 | 8 | [0.15741106 0.09936524 0.25986633 0.16660157] | [0.14857395 0.21367189 0.85001971 0.33945315] | 1H NMR | 400 MHz | CDCl3 | 2.73 (t, J = 7.2 Hz, 2H), 2.58 (t, J = 7.5 Hz, 2H), 2.42 (t, J = 7.9 Hz, 2H), 1.87 (m, 2H), 1.61 (dd, J = 15.3, 8.0 Hz, 2H), 1.36 (dq, J = 14.8, 7.3 Hz, 2H), 0.93 (t, J = 7.3 Hz, 3H) | null | [('t', ['7.2Hz'], '2H', 2.73, 2.73), ('t', ['7.5Hz'], '2H', 2.58, 2.58), ('t', ['7.9Hz'], '2H', 2.42, 2.42), ('m', [], '2H', 1.87, 1.87), ('dd', ['15.3Hz', '8.0Hz'], '2H', 1.61, 1.61), ('dq', ['14.8Hz', '7.3Hz'], '2H', 1.36, 1.36), ('t', ['7.3Hz'], '3H', 0.93, 0.93)] | 15 | 7 | 15 |
10.1039_c6gc02656g | CCCC/C(Br)=C1/CCCC1=O | 8 | 8 | [0.15741106 0.09936524 0.25986633 0.16660157] | [0.14857395 0.21367189 0.85001971 0.33945315] | 13C NMR | 100 MHz | CDCl3 | 203.66, 132.89, 131.61, 41.21, 40.42, 31.55, 29.77, 21.97, 18.78, 13.89 | null | [(203.66, None, None), (132.89, None, None), (131.61, None, None), (41.21, None, None), (40.42, None, None), (31.55, None, None), (29.77, None, None), (21.97, None, None), (18.78, None, None), (13.89, None, None)] | 10 | 10 | 10 |
10.1002_anie.202413977 | COC(=O)CCCCCN(Cc1cc(C)cc(C)c1)C(=O)OC(C)(C)C | 17 | 17 | [0.41313498 0.36289065 0.58324939 0.42265628] | [0.11598709 0.60078129 0.87929265 0.64453125] | 1H NMR | 400 MHz | CDCl3 | 6.89 (s, 1H, H3), 6.83 (s, 2H, H4), 4.35 (br s, 2H, H6), 3.66 (s, 3H, H14), 3.24-3.06 (m, 2H, H8), 2.33-2.26 (m, 8H, H1, H12), 1.62 (quint, 2H), 3J10-11 = 8 Hz, 3J11-12 = 8 Hz, H11), 1.56-1.43 (m, 11H, H9, H17), 1.28 (quint, 2H), 3J9-10 = 8 Hz, 3J10-11 = 8 Hz, H10) | null | [('s', [], '1H', 6.89, 6.89), ('s', [], '2H', 6.83, 6.83), ('brs', [], '2H', 4.35, 4.35), ('s', [], '3H', 3.66, 3.66), ('m', [], '2H', 3.24, 3.06), ('m', [], '8H', 2.33, 2.26), ('p', [], '2H', 1.62, 1.62), ('m', [], '11H', 1.56, 1.43), ('p', [], '2H', 1.28, 1.28)] | 33 | 11 | 33 |
10.1002_anie.202413977 | Cc1cc(C)cc(CN(CCCCCC(=O)O)C(=O)OC(C)(C)C)c1 | 17 | 18 | [0.41700123 0.73281251 0.5799355 0.79296882] | [0.11598709 0.16289064 0.87818797 0.20644533] | 1H NMR | 400 MHz | CDCl3 | 6.89 (s, 1H, H3), 6.83 (s, 2H, H4), 4.35 (br s, 2H, H6), 3.26-3.07 (m, 2H, H8), 2.35-2.28 (m, 8H, H1, H12), 1.63 (quint, 2H), 3J10-11 = 8 Hz, 3J11-12 = 8 Hz, H11), 1.58-1.42 (m, 11H, H9, H17), 1.30 (quint, 2H), 3J9-10 = 8 Hz, 3J10-11 = 8 Hz, H10) | null | [('s', [], '1H', 6.89, 6.89), ('s', [], '2H', 6.83, 6.83), ('brs', [], '2H', 4.35, 4.35), ('m', [], '2H', 3.26, 3.07), ('m', [], '8H', 2.35, 2.28), ('p', [], '2H', 1.63, 1.63), ('m', [], '11H', 1.58, 1.42), ('p', [], '2H', 1.3, 1.3)] | 31 | 11 | 30 |
10.1039_d4ob01907e | c1([Si](C)(C)C)ccc(-n2cccc2)cc1 | 3 | 3 | [0.15078323 0.63203129 0.3032234 0.68828128] | [0.14802163 0.70156251 0.84836274 0.78750001] | 1H NMR | 600 MHz | CDCl3 | 7.64-7.61 (m, 2H), 7.45-7.43 (m, 2H), 7.17 (m, 2H), 6.41 (m, 2H), 0.36 (s, 9H) | null | [('m', [], '2H', 7.64, 7.61), ('m', [], '2H', 7.45, 7.43), ('m', [], '2H', 7.17, 7.17), ('m', [], '2H', 6.41, 6.41), ('s', [], '9H', 0.36, 0.36)] | 17 | 5 | 17 |
10.1039_d4ob01907e | c1([Si](C)(C)C)ccc(-n2cccc2)cc1 | 3 | 3 | [0.15078323 0.63203129 0.3032234 0.68828128] | [0.14802163 0.70156251 0.84836274 0.78750001] | 13C NMR | 151 MHz | CDCl3 | 141.1, 137.5, 134.6, 119.7, 119.1, 110.4, 1.1 | null | [(141.1, None, None), (137.5, None, None), (134.6, None, None), (119.7, None, None), (119.1, None, None), (110.4, None, None), (1.1, None, None)] | 13 | 7 | 7 |
10.1039_d4ob01907e | S(C)c1ccc(-n2cccc2)cc1 | 3 | 4 | [0.15133554 0.83593757 0.3032234 0.89218756] | [0.14802163 0.09003907 0.84725811 0.15722656] | 1H NMR | 600 MHz | CDCl3 | 7.33 (s, 4H), 7.07 (m, 2H), 6.36 (m, 2H), 2.52 (s, 3H) | null | [('s', [], '4H', 7.33, 7.33), ('m', [], '2H', 7.07, 7.07), ('m', [], '2H', 6.36, 6.36), ('s', [], '3H', 2.52, 2.52)] | 11 | 5 | 11 |
10.1039_d4ob01907e | S(C)c1ccc(-n2cccc2)cc1 | 3 | 4 | [0.15133554 0.83593757 0.3032234 0.89218756] | [0.14802163 0.09003907 0.84725811 0.15722656] | 13C NMR | 151 MHz | CDCl3 | 138.3, 135.4, 128.1, 121.0, 119.2, 110.4, 16.4 | null | [(138.3, None, None), (135.4, None, None), (128.1, None, None), (121.0, None, None), (119.2, None, None), (110.4, None, None), (16.4, None, None)] | 11 | 7 | 7 |
10.1039_d4ob01907e | FC(F)(F)c1ccc(-n2cccc2)cc1 | 4 | 4 | [0.1516117 0.20156251 0.3032234 0.26640626] | [0.14857395 0.27539064 0.84946742 0.38007813] | 1H NMR | 600 MHz | CDCl3 | 7.70 (d, J = 8.4 Hz, 2H), 7.50 (d, J = 8.5 Hz, 2H), 7.17-7.15 (m, 2H), 6.44-6.42 (m, 2H) | null | [('d', ['8.4Hz'], '2H', 7.7, 7.7), ('d', ['8.5Hz'], '2H', 7.5, 7.5), ('m', [], '2H', 7.17, 7.15), ('m', [], '2H', 6.44, 6.42)] | 8 | 4 | 8 |
10.1039_d4ob01907e | FC(F)(F)c1ccc(-n2cccc2)cc1 | 4 | 4 | [0.1516117 0.20156251 0.3032234 0.26640626] | [0.14857395 0.27539064 0.84946742 0.38007813] | 19F NMR | 565 MHz | CDCl3 | -62.17 | null | [(-62.17, None, None)] | 3 | 1 | 1 |
10.1039_d4ob01907e | c1(C(=O)c2ccc(-n3cccc3)cc2)ccccc1 | 4 | 4 | [0.15133554 0.42890626 0.30211877 0.50234376] | [0.14857395 0.51640628 0.84781045 0.62109375] | 1H NMR | 600 MHz | CDCl3 | 7.93-7.89 (m, 2H), 7.81 (dd, J = 10.4, 9.1 Hz, 2H), 7.61 (t, J = 7.4 Hz, 1H), 7.53-7.48 (m, 4H), 7.21-7.18 (m, 2H), 6.44-6.39 (m, 2H) | null | [('m', [], '2H', 7.93, 7.89), ('dd', ['10.4Hz', '9.1Hz'], '2H', 7.81, 7.81), ('t', ['7.4Hz'], '1H', 7.61, 7.61), ('m', [], '4H', 7.53, 7.48), ('m', [], '2H', 7.21, 7.18), ('m', [], '2H', 6.44, 6.39)] | 13 | 7 | 13 |
10.1039_d4ob01907e | C(#N)c1ccc(-n2cccc2)cc1 | 4 | 4 | [0.15133554 0.68671879 0.2916247 0.74453126] | [0.14912627 0.75703129 0.84836274 0.84296879] | 1H NMR | 600 MHz | CDCl3 | 7.73-7.70 (m, 2H), 7.50-7.46 (m, 2H), 7.16-7.12 (m, 2H), 6.42-6.39 (m, 2H) | null | [('m', [], '2H', 7.73, 7.7), ('m', [], '2H', 7.5, 7.46), ('m', [], '2H', 7.16, 7.12), ('m', [], '2H', 6.42, 6.39)] | 8 | 4 | 8 |
10.1039_d4ob01907e | C(#N)c1ccc(-n2cccc2)cc1 | 4 | 4 | [0.15133554 0.68671879 0.2916247 0.74453126] | [0.14912627 0.75703129 0.84836274 0.84296879] | 13C NMR | 151 MHz | CDCl3 | 143.6, 133.7, 119.9, 118.8, 118.4, 112.1, 108.5 | null | [(143.6, None, None), (133.7, None, None), (119.9, None, None), (118.8, None, None), (118.4, None, None), (112.1, None, None), (108.5, None, None)] | 11 | 7 | 7 |
10.1039_d4ob01907e | O(c1ccc(-n2cccc2)cc1)C(F)(F)F | 5 | 5 | [0.15326867 0.08979493 0.31896452 0.15507814] | [0.14857395 0.16445314 0.84781045 0.26718752] | 1H NMR | 600 MHz | CDCl3 | 7.44-7.41 (m, 2H), 7.31 (d, J = 8.5 Hz, 2H), 7.10-7.07 (m, 2H), 6.43-6.40 (m, 2H) | null | [('m', [], '2H', 7.44, 7.41), ('d', ['8.5Hz'], '2H', 7.31, 7.31), ('m', [], '2H', 7.1, 7.07), ('m', [], '2H', 6.43, 6.4)] | 8 | 4 | 8 |
10.1039_d4ob01907e | O(c1ccc(-n2cccc2)cc1)C(F)(F)F | 5 | 5 | [0.15326867 0.08979493 0.31896452 0.15507814] | [0.14857395 0.16445314 0.84781045 0.26718752] | 19F NMR | 565 MHz | CDCl3 | -58.10 | null | [(-58.1, None, None)] | 3 | 1 | 1 |
10.1039_d4ob01907e | Clc1ccc(-n2cccc2)cc1 | 5 | 5 | [0.1516117 0.31484376 0.29217701 0.37578128] | [0.14912627 0.38632815 0.84725811 0.45429688] | 1H NMR | 600 MHz | CDCl3 | 7.41-7.38 (m, 2H), 7.35-7.32 (m, 2H), 7.06 (m, 2H), 6.37 (m, 2H) | null | [('m', [], '2H', 7.41, 7.38), ('m', [], '2H', 7.35, 7.32), ('m', [], '2H', 7.06, 7.06), ('m', [], '2H', 6.37, 6.37)] | 8 | 4 | 8 |
10.1039_d4ob01907e | Clc1ccc(-n2cccc2)cc1 | 5 | 5 | [0.1516117 0.31484376 0.29217701 0.37578128] | [0.14912627 0.38632815 0.84725811 0.45429688] | 13C NMR | 151 MHz | CDCl3 | 139.3, 131.0, 129.6, 121.6, 119.2, 110.8 | null | [(139.3, None, None), (131.0, None, None), (129.6, None, None), (121.6, None, None), (119.2, None, None), (110.8, None, None)] | 10 | 6 | 6 |
10.1039_d4ob01907e | O(c1ccc(-n2cccc2)cc1)S(=O)(=O)C(F)(F)F | 5 | 5 | [0.15050707 0.49765627 0.30267108 0.56171879] | [0.14912627 0.57187502 0.84836274 0.67421876] | 1H NMR | 600 MHz | CDCl3 | 7.47-7.44 (m, 2H), 7.37-7.34 (m, 2H), 7.09-7.06 (m, 2H), 6.41-6.38 (m, 2H) | null | [('m', [], '2H', 7.47, 7.44), ('m', [], '2H', 7.37, 7.34), ('m', [], '2H', 7.09, 7.06), ('m', [], '2H', 6.41, 6.38)] | 8 | 4 | 8 |
10.1039_d4ob01907e | O(c1ccc(-n2cccc2)cc1)S(=O)(=O)C(F)(F)F | 5 | 5 | [0.15050707 0.49765627 0.30267108 0.56171879] | [0.14912627 0.57187502 0.84836274 0.67421876] | 13C NMR | 151 MHz | CDCl3 | 146.6, 140.5, 122.6, 121.6, 119.3, 118.7 (q, JC-F = 320.9 Hz), 111.4 | null | [(146.6, None, None), (140.5, None, None), (122.6, None, None), (121.6, None, None), (119.3, None, None), (118.7, 'q', 320.9), (111.4, None, None)] | 11 | 7 | 7 |
10.1039_d4ob01907e | O(c1ccc(-n2cccc2)cc1)S(=O)(=O)C(F)(F)F | 5 | 5 | [0.15050707 0.49765627 0.30267108 0.56171879] | [0.14912627 0.57187502 0.84836274 0.67421876] | 19F NMR | 565 MHz | CDCl3 | -72.70 | null | [(-72.7, None, None)] | 3 | 1 | 1 |
10.1039_d4ob01907e | ClCCc1ccc(-n2cccc2)cc1 | 5 | 5 | [0.15078323 0.72421881 0.30349957 0.78046879] | [0.14802163 0.79453131 0.84836274 0.88046881] | 1H NMR | 600 MHz | CDCl3 | 7.39-7.37 (m, 2H), 7.30 (d, J = 8.4 Hz, 2H), 7.12 (m, 2H), 6.39 (m, 2H), 3.76 (t, J = 7.3 Hz, 2H), 3.12 (t, J = 7.3 Hz, 2H) | null | [('m', [], '2H', 7.39, 7.37), ('d', ['8.4Hz'], '2H', 7.3, 7.3), ('m', [], '2H', 7.12, 7.12), ('m', [], '2H', 6.39, 6.39), ('t', ['7.3Hz'], '2H', 3.76, 3.76), ('t', ['7.3Hz'], '2H', 3.12, 3.12)] | 12 | 6 | 12 |
10.1039_d4ob01907e | ClCCc1ccc(-n2cccc2)cc1 | 5 | 5 | [0.15078323 0.72421881 0.30349957 0.78046879] | [0.14802163 0.79453131 0.84836274 0.88046881] | 13C NMR | 151 MHz | CDCl3 | 139.5, 135.4, 129.9, 120.5, 119.2, 110.3, 44.8, 38.4 | null | [(139.5, None, None), (135.4, None, None), (129.9, None, None), (120.5, None, None), (119.2, None, None), (110.3, None, None), (44.8, None, None), (38.4, None, None)] | 12 | 8 | 8 |
10.1039_d4ob01907e | N(C)(C)c1cccc(-n2cccc2)c1 | 6 | 6 | [0.15105939 0.31640625 0.31592676 0.37265627] | [0.14857395 0.38671879 0.84725811 0.49140629] | 1H NMR | 600 MHz | CDCl3 | 7.29 (t, J = 8.1 Hz, 1H), 7.12 (m, 2H), 6.77 (dd, J = 7.8, 1.5 Hz, 1H), 6.74 (t, J = 2.2 Hz, 1H), 6.65 (dd, J = 8.3, 2.3 Hz, 1H), 6.37 (m, 2H), 3.02 (s, 6H) | null | [('t', ['8.1Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.12, 7.12), ('dd', ['7.8Hz', '1.5Hz'], '1H', 6.77, 6.77), ('t', ['2.2Hz'], '1H', 6.74, 6.74), ('dd', ['8.3Hz', '2.3Hz'], '1H', 6.65, 6.65), ('m', [], '2H', 6.37, 6.37), ('s', [], '6H', 3.02, 3.02)] | 14 | 7 | 14 |
10.1039_d4ob01907e | N(C)(C)c1cccc(-n2cccc2)c1 | 6 | 6 | [0.15105939 0.31640625 0.31592676 0.37265627] | [0.14857395 0.38671879 0.84725811 0.49140629] | 13C NMR | 151 MHz | CDCl3 | 151.4, 141.8, 129.9, 119.6, 109.9, 109.8, 109.0, 105.0, 40.5 | null | [(151.4, None, None), (141.8, None, None), (129.9, None, None), (119.6, None, None), (109.9, None, None), (109.8, None, None), (109.0, None, None), (105.0, None, None), (40.5, None, None)] | 12 | 9 | 9 |
10.1039_d4ob01907e | c1(NC(C)=O)cccc(-n2cccc2)c1 | 6 | 6 | [0.15105939 0.53828129 0.31592676 0.59609376] | [0.14857395 0.609375 0.84781045 0.71406254] | 1H NMR | 600 MHz | DMSO-d6 | 10.09 (s, 1H), 7.83 (s, 1H), 7.41 (d, J = 8.0 Hz, 1H), 7.36 (t, J = 8.0 Hz, 1H), 7.23 (m, 2H), 7.21 (d, J = 7.9 Hz, 1H), 6.27 (m, 2H), 2.07 (s, 3H) | null | [('s', [], '1H', 10.09, 10.09), ('s', [], '1H', 7.83, 7.83), ('d', ['8.0Hz'], '1H', 7.41, 7.41), ('t', ['8.0Hz'], '1H', 7.36, 7.36), ('m', [], '2H', 7.23, 7.23), ('d', ['7.9Hz'], '1H', 7.21, 7.21), ('m', [], '2H', 6.27, 6.27), ('s', [], '3H', 2.07, 2.07)] | 12 | 8 | 12 |
10.1039_d4ob01907e | c1(NC(C)=O)cccc(-n2cccc2)c1 | 6 | 6 | [0.15105939 0.53828129 0.31592676 0.59609376] | [0.14857395 0.609375 0.84781045 0.71406254] | 13C NMR | 151 MHz | DMSO-d6 | 169.1, 141.0, 140.7, 130.4, 119.4, 116.4, 114.7, 111.0, 110.6, 24.6 | null | [(169.1, None, None), (141.0, None, None), (140.7, None, None), (130.4, None, None), (119.4, None, None), (116.4, None, None), (114.7, None, None), (111.0, None, None), (110.6, None, None), (24.6, None, None)] | 12 | 10 | 10 |
10.1039_d4ob01907e | Fc1cccc(-n2cccc2)c1 | 6 | 6 | [0.1529925 0.76093754 0.2847207 0.81718753] | [0.14802163 0.84062503 0.84946742 0.90781256] | 1H NMR | 600 MHz | CDCl3 | 7.40 (td, J = 8.2, 6.4 Hz, 1H), 7.21 (dd, J = 8.1, 1.6 Hz, 1H), 7.14 (dt, J = 10.1, 2.3 Hz, 1H), 7.12-7.11 (m, 2H), 6.97 (tdd, J = 8.3, 2.4, 0.5 Hz, 1H), 6.41-6.39 (m, 2H) | null | [('td', ['8.2Hz', '6.4Hz'], '1H', 7.4, 7.4), ('dd', ['8.1Hz', '1.6Hz'], '1H', 7.21, 7.21), ('dt', ['10.1Hz', '2.3Hz'], '1H', 7.14, 7.14), ('m', [], '2H', 7.12, 7.11), ('tdd', ['8.3Hz', '2.4Hz', '0.5Hz'], '1H', 6.97, 6.97), ('m', [], '2H', 6.41, 6.39)] | 8 | 6 | 8 |
10.1039_d4ob01907e | Fc1cccc(-n2cccc2)c1 | 6 | 6 | [0.1529925 0.76093754 0.2847207 0.81718753] | [0.14802163 0.84062503 0.84946742 0.90781256] | 19F NMR | 565 MHz | CDCl3 | -111.14 | null | [(-111.14, None, None)] | 1 | 1 | 1 |
10.1039_d4ob01907e | Cc1ccccc1-n1cccc1 | 7 | 7 | [0.15133554 0.42851565 0.25406699 0.48476564] | [0.14802163 0.49726567 0.84725811 0.5652344 ] | 1H NMR | 600 MHz | CDCl3 | 7.33-7.27 (m, 4H), 6.82 (m, 2H), 6.35 (m, 2H), 2.24 (s, 3H) | null | [('m', [], '4H', 7.33, 7.27), ('m', [], '2H', 6.82, 6.82), ('m', [], '2H', 6.35, 6.35), ('s', [], '3H', 2.24, 2.24)] | 11 | 7 | 11 |
10.1039_d4ob01907e | Cc1ccccc1-n1cccc1 | 7 | 7 | [0.15133554 0.42851565 0.25406699 0.48476564] | [0.14802163 0.49726567 0.84725811 0.5652344 ] | 13C NMR | 151 MHz | CDCl3 | 140.6, 133.8, 131.0, 127.4, 126.6, 126.5, 122.0, 108.7, 17.8 | null | [(140.6, None, None), (133.8, None, None), (131.0, None, None), (127.4, None, None), (126.6, None, None), (126.5, None, None), (122.0, None, None), (108.7, None, None), (17.8, None, None)] | 11 | 9 | 9 |
10.1039_d4ob01907e | c1ccc2cc(-n3cccc3)ccc2c1 | 7 | 7 | [0.15105939 0.63203129 0.29742406 0.68828128] | [0.14802163 0.70156251 0.84781045 0.80625006] | 1H NMR | 600 MHz | CDCl3 | 7.93 (d, J = 8.8 Hz, 1H), 7.90-7.87 (m, 2H), 7.83 (d, J = 2.1 Hz, 1H), 7.62 (dd, J = 8.8, 2.3 Hz, 1H), 7.56 (ddd, J = 8.2, 6.9, 1.1 Hz, 1H), 7.51 (ddd, J = 8.0, 6.9, 1.1 Hz, 1H), 7.28-7.26 (m, 2H), 6.48-6.45 (m,2H) | null | [('d', ['8.8Hz'], '1H', 7.93, 7.93), ('m', [], '2H', 7.9, 7.87), ('d', ['2.1Hz'], '1H', 7.83, 7.83), ('dd', ['8.8Hz', '2.3Hz'], '1H', 7.62, 7.62), ('ddd', ['8.2Hz', '6.9Hz', '1.1Hz'], '1H', 7.56, 7.56), ('ddd', ['8.0Hz', '6.9Hz', '1.1Hz'], '1H', 7.51, 7.51), ('m', [], '2H', 7.28, 7.26), ('m', [], '2H', 6.48, 6.45)] | 11 | 9 | 11 |
10.1039_d4ob01907e | Cc1cc(C)cc(-n2cccc2)c1 | 8 | 8 | [0.15188787 0.0913086 0.29825254 0.1723633 ] | [0.14802163 0.18281251 0.84836274 0.26796876] | 1H NMR | 600 MHz | CDCl3 | 7.10-7.08 (m, 2H), 7.04 (s, 2H), 6.91 (d, J = 0.5 Hz, 1H), 6.36-6.34 (m, 2H), 2.38 (s, 6H) | null | [('m', [], '2H', 7.1, 7.08), ('s', [], '2H', 7.04, 7.04), ('d', ['0.5Hz'], '1H', 6.91, 6.91), ('m', [], '2H', 6.36, 6.34), ('s', [], '6H', 2.38, 2.38)] | 13 | 5 | 13 |
10.1039_d4ob01907e | Cc1cc(C)cc(-n2cccc2)c1 | 8 | 8 | [0.15188787 0.0913086 0.29825254 0.1723633 ] | [0.14802163 0.18281251 0.84836274 0.26796876] | 13C NMR | 151 MHz | CDCl3 | 140.7, 139.2, 127.3, 119.3, 118.5, 110.0, 21.3 | null | [(140.7, None, None), (139.2, None, None), (127.3, None, None), (119.3, None, None), (118.5, None, None), (110.0, None, None), (21.3, None, None)] | 12 | 7 | 7 |
10.1039_d4ob01907e | c1ccc(-n2cccc2)nc1 | 8 | 8 | [0.1516117 0.31640625 0.2546193 0.37265627] | [0.14802163 0.38652347 0.84836274 0.47265629] | 1H NMR | 600 MHz | CDCl3 | 8.47-8.39 (m, 1H), 7.72 (ddd, J = 8.3, 7.4, 1.9 Hz, 1H), 7.55-7.52 (m, 2H), 7.31 (d, J = 8.3 Hz, 1H), 7.09 (ddd, J = 7.3, 4.9, 0.8 Hz, 1H), 6.40-6.36 (m, 2H) | null | [('m', [], '1H', 8.47, 8.39), ('ddd', ['8.3Hz', '7.4Hz', '1.9Hz'], '1H', 7.72, 7.72), ('m', [], '2H', 7.55, 7.52), ('d', ['8.3Hz'], '1H', 7.31, 7.31), ('ddd', ['7.3Hz', '4.9Hz', '0.8Hz'], '1H', 7.09, 7.09), ('m', [], '2H', 6.4, 6.36)] | 8 | 6 | 8 |
10.1039_d4ob01907e | c1ccc(-n2cccc2)nc1 | 8 | 8 | [0.1516117 0.31640625 0.2546193 0.37265627] | [0.14802163 0.38652347 0.84836274 0.47265629] | 13C NMR | 151 MHz | CDCl3 | 151.3, 148.6, 138.4, 120.1, 118.0, 111.3, 111.2 | null | [(151.3, None, None), (148.6, None, None), (138.4, None, None), (120.1, None, None), (118.0, None, None), (111.3, None, None), (111.2, None, None)] | 9 | 7 | 7 |
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