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_ol302221s | O(CC1OC1(C)C)[Si](C)(C)C(C)(C)C | 1 | 0 | [0.16454505 0.24804689 0.28207722 0.29023438] | [0.08998162 0.74609383 0.90588239 0.89453133] | 1H NMR | 400 MHz | CDCl3 | 3.72 (dd, J = 5.3, 11.6 Hz, 1H), 3.69 (dd, J = 5.4, 11.6 Hz, 1H), 2.87 (dd, J = 5.3, 5.4 Hz, 1H), 1.30 (s, 3H), 1.25 (s, 3H), 0.88 (s, 9H), 0.06 (s, 3H), 0.05 (s, 3H) | null | [('dd', ['5.3Hz', '11.6Hz'], '1H', 3.72, 3.72), ('dd', ['5.4Hz', '11.6Hz'], '1H', 3.69, 3.69), ('dd', ['5.3Hz', '5.4Hz'], '1H', 2.87, 2.87), ('s', [], '3H', 1.3, 1.3), ('s', [], '3H', 1.25, 1.25), ('s', [], '9H', 0.88, 0.88), ('s', [], '3H', 0.06, 0.06), ('s', [], '3H', 0.05, 0.05)] | 24 | 5 | 24 |
10.1021_ol302221s | O(CC1OC1(C)C)[Si](C)(C)C(C)(C)C | 1 | 0 | [0.16454505 0.24804689 0.28207722 0.29023438] | [0.08998162 0.74609383 0.90588239 0.89453133] | 13C NMR | 100 MHz | CDCl3 | 64.1, 62.4, 58.2, 26.0, 24.9, 18.9, 18.4,-5.1,-5.2 | null | [(64.1, None, None), (62.4, None, None), (58.2, None, None), (26.0, None, None), (24.9, None, None), (18.9, None, None), (18.4, None, None), (-5.1, None, None), (-5.2, None, None)] | 11 | 7 | 9 |
10.1021_ol302221s | CC#CC(C)(C)C=O | 2 | 1 | [0.23000922 0.43554691 0.34425553 0.48554692] | [0.09149817 0.84687505 0.90689346 0.89062508] | 1H NMR | 400 MHz | CDCl3 | 9.43 (s, 1H), 1.82 (s, 3H), 1.27 (s, 6H) | null | [('s', [], '1H', 9.43, 9.43), ('s', [], '3H', 1.82, 1.82), ('s', [], '6H', 1.27, 1.27)] | 10 | 3 | 10 |
10.1021_ol302221s | CC#CC(C)(C)C=O | 2 | 1 | [0.23000922 0.43554691 0.34425553 0.48554692] | [0.09149817 0.84687505 0.90689346 0.89062508] | 13C NMR | 100 MHz | CDCl3 | 199.1, 81.0, 79.6, 42.7, 23.2, 3.7 | null | [(199.1, None, None), (81.0, None, None), (79.6, None, None), (42.7, None, None), (23.2, None, None), (3.7, None, None)] | 7 | 6 | 6 |
10.1021_ol302221s | CC#CC(C)(C)[C@@H]1CC(=O)O1 | 3 | 2 | [0.26109835 0.09233399 0.38899358 0.1513672 ] | [0.08998162 0.51328127 0.90689346 0.89687502] | 1H NMR | 400 MHz | CDCl3 | 4.19 (t, J = 4.9 Hz, 1H), 3.38 (d, J = 4.9 Hz, 2H), 1.78 (s, 3H), 1.29 (s, 3H), 1.16 (s, 3H) | null | [('t', ['4.9Hz'], '1H', 4.19, 4.19), ('d', ['4.9Hz'], '2H', 3.38, 3.38), ('s', [], '3H', 1.78, 1.78), ('s', [], '3H', 1.29, 1.29), ('s', [], '3H', 1.16, 1.16)] | 12 | 4 | 12 |
10.1021_ol302221s | CC#CC(C)(C)[C@@H]1CC(=O)O1 | 3 | 2 | [0.26109835 0.09233399 0.38899358 0.1513672 ] | [0.08998162 0.51328127 0.90689346 0.89687502] | 13C NMR | 100 MHz | CDCl3 | 168.1, 79.8, 79.1, 75.7, 40.2, 34.8, 25.2, 24.8, 3.5 | null | [(168.1, None, None), (79.8, None, None), (79.1, None, None), (75.7, None, None), (40.2, None, None), (34.8, None, None), (25.2, None, None), (24.8, None, None), (3.5, None, None)] | 9 | 8 | 9 |
10.1021_ol302221s | C(C)#CC(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[SiH](CC=CC)CC=CC | 3 | 3 | [0.55707725 0.48281252 0.7370405 0.57343755] | [0.08998162 0.58671878 0.90689346 0.88906252] | 1H NMR | 400 MHz | CDCl3 | 5.47-5.32 (m, 4H), 4.50-4.41 (m, 1H), 4.03 (dd, J = 9.2, 2.1 Hz, 1H), 2.73 (dd, J = 16.4, 2.1 Hz, 1H), 2.36 (dd, J = 16.5, 9.2 Hz, 1H), 1.75 (s, 3H), 1.72-1.60 (m, 4H), 1.59 (d, J = 2.2 Hz, 3H), 1.58 (d, J = 2.3 Hz, 3H), 1.45 (s, 9H), 1.14 (s, 3H), 1.07 (s, 3H) | null | [('m', [], '4H', 5.47, 5.32), ('m', [], '1H', 4.5, 4.41), ('dd', ['9.2Hz', '2.1Hz'], '1H', 4.03, 4.03), ('dd', ['16.4Hz', '2.1Hz'], '1H', 2.73, 2.73), ('dd', ['16.5Hz', '9.2Hz'], '1H', 2.36, 2.36), ('s', [], '3H', 1.75, 1.75), ('m', [], '4H', 1.72, 1.6), ('d', ['2.2Hz'], '3H', 1.59, 1.59), ('d', ['2.3Hz'], '3H', 1.58, ... | 36 | 10 | 36 |
10.1021_ol302221s | C(C)#CC(C)(C)[C@@H](CC(=O)OC(C)(C)C)O[SiH](CC=CC)CC=CC | 3 | 3 | [0.55707725 0.48281252 0.7370405 0.57343755] | [0.08998162 0.58671878 0.90689346 0.88906252] | 13C NMR | 100 MHz | CDCl3 | 171.8, 124.3, 124.1, 123.3, 123.1, 84.7, 80.5, 77.3, 40.1, 36.5, 28.3, 26.9, 23.6, 15.5, 15.1, 12.9, 12.8, 3.7 | null | [(171.8, None, None), (124.3, None, None), (124.1, None, None), (123.3, None, None), (123.1, None, None), (84.7, None, None), (80.5, None, None), (77.3, None, None), (40.1, None, None), (36.5, None, None), (28.3, None, None), (26.9, None, None), (23.6, None, None), (15.5, None, None), (15.1, None, None), (12.9, None, N... | 21 | 14 | 18 |
10.1021_acscatal.1c02221 | OC(CCl)c1ccc(Cl)cc1Cl | 3 | 3 | [0.20325358 0.22910157 0.31482213 0.27792971] | [0.14802163 0.08935548 0.84063029 0.15654298] | 1H NMR | 400 MHz | CDCl3 | 7.59 (dd, J = 8.5, 0.6 Hz, 1H), 7.38 (d, J = 2.1 Hz, 1H), 7.32 (dd, J = 8.4, 2.1 Hz, 1H), 5.27 (d, J = 2.8 Hz, 1H), 5.25 (d, J = 2.8 Hz, 1H), 3.91-3.47 (m, 2H) | null | [('dd', ['8.5Hz', '0.6Hz'], '1H', 7.59, 7.59), ('d', ['2.1Hz'], '1H', 7.38, 7.38), ('dd', ['8.4Hz', '2.1Hz'], '1H', 7.32, 7.32), ('d', ['2.8Hz'], '1H', 5.27, 5.27), ('d', ['2.8Hz'], '1H', 5.25, 5.25), ('m', [], '2H', 3.91, 3.47)] | 7 | 6 | 7 |
10.1021_acscatal.1c02221 | OC(CCl)c1ccc(Cl)cc1Cl | 3 | 3 | [0.20325358 0.22910157 0.31482213 0.27792971] | [0.14802163 0.08935548 0.84063029 0.15654298] | 13C NMR | 101 MHz | CDCl3 | 135.86, 134.62, 132.47, 129.31, 128.55, 127.59, 70.29, 49.20 | null | [(135.86, None, None), (134.62, None, None), (132.47, None, None), (129.31, None, None), (128.55, None, None), (127.59, None, None), (70.29, None, None), (49.2, None, None)] | 8 | 8 | 8 |
10.1021_acscatal.1c02221 | OC(CCl)c1ccc(Cl)cc1Cl | 3 | 4 | [0.20325358 0.59531252 0.31592676 0.63906251] | [0.14912627 0.08906251 0.83842103 0.13945314] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 2.1 Hz, 1H), 7.45 (d, J = 8.3 Hz, 1H), 7.22 (dd, J = 8.3, 2.1 Hz, 1H), 4.89 (d, J = 3.5 Hz, 1H), 4.87 (d, J = 3.5 Hz, 1H), 3.79-3.53 (m, 2H) | null | [('d', ['2.1Hz'], '1H', 7.52, 7.52), ('d', ['8.3Hz'], '1H', 7.45, 7.45), ('dd', ['8.3Hz', '2.1Hz'], '1H', 7.22, 7.22), ('d', ['3.5Hz'], '1H', 4.89, 4.89), ('d', ['3.5Hz'], '1H', 4.87, 4.87), ('m', [], '2H', 3.79, 3.53)] | 7 | 6 | 7 |
10.1021_acscatal.1c02221 | OC(CCl)c1ccc(Cl)c(Cl)c1 | 4 | 5 | [0.20297742 0.56875001 0.31620293 0.63125001] | [0.14802163 0.08906251 0.81743288 0.13945314] | 1H NMR | 400 MHz | CDCl3 | 7.51 (d, J = 8.4 Hz, 1H), 7.29-7.26 (m, 1H), 7.25 (d, J = 2.1 Hz, 1H), 5.21 (d, J = 6.4 Hz, 1H), 1.44 (d, J = 6.4 Hz, 3H) | null | [('d', ['8.4Hz'], '1H', 7.51, 7.51), ('m', [], '1H', 7.29, 7.26), ('d', ['2.1Hz'], '1H', 7.25, 7.25), ('d', ['6.4Hz'], '1H', 5.21, 5.21), ('d', ['6.4Hz'], '3H', 1.44, 1.44)] | 7 | 6 | 7 |
10.1021_acscatal.1c02221 | OC(CCl)c1ccc(Cl)c(Cl)c1 | 4 | 5 | [0.20297742 0.56875001 0.31620293 0.63125001] | [0.14802163 0.08906251 0.81743288 0.13945314] | 13C NMR | 101 MHz | CDCl3 | 141.71, 133.34, 132.11, 129.07, 127.49, 127.42, 66.54, 23.58 | null | [(141.71, None, None), (133.34, None, None), (132.11, None, None), (129.07, None, None), (127.49, None, None), (127.42, None, None), (66.54, None, None), (23.58, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.1c02406 | CCOC(=O)CCCCC(O)CCO | 4 | 4 | [0.64603466 0.08652344 0.87834165 0.14160156] | [0.11836594 0.08554687 0.88387277 0.21308594] | 1H NMR | 400 MHz | CDCl3 | 4.09 (q, J = 7.1 Hz, 2H), 3.80 (dtd, J = 18.3, 10.9, 4.8 Hz, 3H), 3.15 (s, 2H), 2.28 (t, J = 7.4 Hz, 2H), 1.70-1.55 (m, 4H), 1.53-1.29 (m, 4H), 1.22 (t, J = 7.2 Hz, 3H) | null | [('q', ['7.1Hz'], '2H', 4.09, 4.09), ('dtd', ['18.3Hz', '10.9Hz', '4.8Hz'], '3H', 3.8, 3.8), ('s', [], '2H', 3.15, 3.15), ('t', ['7.4Hz'], '2H', 2.28, 2.28), ('m', [], '4H', 1.7, 1.55), ('m', [], '4H', 1.53, 1.29), ('t', ['7.2Hz'], '3H', 1.22, 1.22)] | 20 | 11 | 20 |
10.1021_acs.orglett.1c02406 | CCOC(=O)CCCCC(O)CCO | 4 | 4 | [0.64603466 0.08652344 0.87834165 0.14160156] | [0.11836594 0.08554687 0.88387277 0.21308594] | 13C NMR | 100 MHz | CDCl3 | 174.0, 71.6, 61.6, 60.4, 38.4, 37.4, 34.3, 25.1, 24.9, 14.3 | null | [(174.0, None, None), (71.6, None, None), (61.6, None, None), (60.4, None, None), (38.4, None, None), (37.4, None, None), (34.3, None, None), (25.1, None, None), (24.9, None, None), (14.3, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.1c02406 | C=C[C@H](O)CCCCC(=O)OCC | 9 | 9 | [0.67811515 0.58046875 0.87281053 0.63515625] | [0.11781283 0.53125 0.86617319 0.703125 ] | 13C NMR | 100 MHz | CDCl3 | 173.8, 141.3, 114.8, 73.1, 60.4, 36.7, 34.4, 26.0, 25.0, 14.4 | null | [(173.8, None, None), (141.3, None, None), (114.8, None, None), (73.1, None, None), (60.4, None, None), (36.7, None, None), (34.4, None, None), (26.0, None, None), (25.0, None, None), (14.4, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.1c02406 | C(=O)(CCCCC(C=C)OC(=O)c1ccc([N+](=O)[O-])cc1)OCC | 12 | 12 | [0.67369026 0.10097656 0.87502298 0.23515625] | [0.1167066 0.13144531 0.65820312 0.16503906] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 9.1 Hz, 2H), 8.20 (d, J = 9.1 Hz, 2H), 5.88 (ddd, J = 17.1, 10.5, 6.5 Hz, 1H), 5.55-5.45 (m, 1H), 5.34 (dt, J = 17.1, 1.2 Hz, 1H), 5.25 (dt, J = 10.5, 1.2 Hz, 1H), 4.10 (q, J = 7.2 Hz, 2H), 2.30 (t, J = 8.0 Hz, 2H), 1.91-1.61 (m, 4H), 1.52-1.36 (m, 2H), 1.23 (t, J = 7.2 Hz, 3H) | null | [('d', ['9.1Hz'], '2H', 8.28, 8.28), ('d', ['9.1Hz'], '2H', 8.2, 8.2), ('ddd', ['17.1Hz', '10.5Hz', '6.5Hz'], '1H', 5.88, 5.88), ('m', [], '1H', 5.55, 5.45), ('dt', ['17.1Hz', '1.2Hz'], '1H', 5.34, 5.34), ('dt', ['10.5Hz', '1.2Hz'], '1H', 5.25, 5.25), ('q', ['7.2Hz'], '2H', 4.1, 4.1), ('t', ['8.0Hz'], '2H', 2.3, 2.3), ... | 21 | 11 | 21 |
10.1021_acs.orglett.1c02406 | C(=O)(CCCCC(C=C)OC(=O)c1ccc([N+](=O)[O-])cc1)OCC | 12 | 12 | [0.67369026 0.10097656 0.87502298 0.23515625] | [0.1167066 0.13144531 0.65820312 0.16503906] | 13C NMR | 100 MHz | CDCl3 | 173.5, 164.0, 150.7, 136.7, 136.0, 135.9, 130.8, 123.7, 117.8, 60.4, 34.2, 34.0, 24.8, 24.7, 14.4 | null | [(173.5, None, None), (164.0, None, None), (150.7, None, None), (136.7, None, None), (136.0, None, None), (135.9, None, None), (130.8, None, None), (123.7, None, None), (117.8, None, None), (60.4, None, None), (34.2, None, None), (34.0, None, None), (24.8, None, None), (24.7, None, None), (14.4, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.1c02406 | [N+](=O)([O-])c1ccc(C(=O)OC(C=C)CCC)cc1 | 12 | 12 | [0.75776326 0.36796875 0.87281053 0.48046875] | [0.11781283 0.31132813 0.68862428 0.32460937] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.6 Hz, 2H), 8.22 (d, J = 8.6 Hz, 2H), 5.89 (ddd, J = 17.3, 10.5, 6.6 Hz, 1H), 5.60-5.45 (m, 1H), 5.34 (dt, J = 17.3, 1.3 Hz, 1H), 5.24 (dt, J = 10.5, 1.3 Hz, 1H), 1.89-1.66 (m, 2H), 1.51-1.37 (m, 2H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.6Hz'], '2H', 8.28, 8.28), ('d', ['8.6Hz'], '2H', 8.22, 8.22), ('ddd', ['17.3Hz', '10.5Hz', '6.6Hz'], '1H', 5.89, 5.89), ('m', [], '1H', 5.6, 5.45), ('dt', ['17.3Hz', '1.3Hz'], '1H', 5.34, 5.34), ('dt', ['10.5Hz', '1.3Hz'], '1H', 5.24, 5.24), ('m', [], '2H', 1.89, 1.66), ('m', [], '2H', 1.51, 1.37), ('t', ['7... | 15 | 8 | 15 |
10.1021_acs.orglett.1c02406 | [N+](=O)([O-])c1ccc(C(=O)OC(C=C)CCCCC)cc1 | 12 | 12 | [0.72457655 0.59414062 0.87944787 0.70664063] | [0.11891905 0.6484375 0.71074875 0.7296875 ] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.8 Hz, 2H), 8.21 (d, J = 8.8 Hz, 2H), 5.89 (ddd, J = 17.1, 10.5, 6.5 Hz, 1H), 5.55-5.45 (m, 1H), 5.33 (d, J = 17.1 Hz, 1H), 5.24 (d, J = 10.5 Hz, 1H), 1.89-1.67 (m, 2H), 1.45-1.27 (m, 6H), 0.89 (t, J = 8.0 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.28, 8.28), ('d', ['8.8Hz'], '2H', 8.21, 8.21), ('ddd', ['17.1Hz', '10.5Hz', '6.5Hz'], '1H', 5.89, 5.89), ('m', [], '1H', 5.55, 5.45), ('d', ['17.1Hz'], '1H', 5.33, 5.33), ('d', ['10.5Hz'], '1H', 5.24, 5.24), ('m', [], '2H', 1.89, 1.67), ('m', [], '6H', 1.45, 1.27), ('t', ['8.0Hz'], '3H', 0.89,... | 19 | 10 | 19 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC(C=C)C2CCCCC2)cc1 | 13 | 13 | [0.78431263 0.31953125 0.86949186 0.4359375 ] | [0.11947216 0.37851563 0.76771928 0.43710938] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.8 Hz, 2H), 8.22 (d, J = 8.8 Hz, 2H), 5.87 (ddd, J = 17.4, 10.5, 6.9 Hz, 1H), 5.39-5.29 (m, 2H), 5.27 (d, J = 10.5 Hz, 1H), 1.90-1.64 (m, 6H), 1.34-1.0 (m, 5H) | null | [('d', ['8.8Hz'], '2H', 8.29, 8.29), ('d', ['8.8Hz'], '2H', 8.22, 8.22), ('ddd', ['17.4Hz', '10.5Hz', '6.9Hz'], '1H', 5.87, 5.87), ('m', [], '2H', 5.39, 5.29), ('d', ['10.5Hz'], '1H', 5.27, 5.27), ('m', [], '6H', 1.9, 1.64), ('m', [], '5H', 1.34, 1.0)] | 19 | 9 | 19 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC(C=C)c2ccccc2)cc1 | 13 | 14 | [0.78652508 0.76992187 0.87281053 0.8859375 ] | [0.11933389 0.08613281 0.65377823 0.09882813] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 9.0 Hz, 2H), 8.25 (d, J = 9.0 Hz, 2H), 7.46-7.40 (m, 2H), 7.34-7.25 (m, 3H), 6.77 (d, J = 15.8 Hz, 1H), 6.41 (dt, J = 15.8, 6.6 Hz, 1H), 5.03 (dd, J = 6.6, 1.3 Hz, 2H) | null | [('d', ['9.0Hz'], '2H', 8.3, 8.3), ('d', ['9.0Hz'], '2H', 8.25, 8.25), ('m', [], '2H', 7.46, 7.4), ('m', [], '3H', 7.34, 7.25), ('d', ['15.8Hz'], '1H', 6.77, 6.77), ('dt', ['15.8Hz', '6.6Hz'], '1H', 6.41, 6.41), ('dd', ['6.6Hz', '1.3Hz'], '2H', 5.03, 5.03)] | 13 | 8 | 13 |
10.1021_acs.orglett.1c02406 | C(=O)(OC(C=C)OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccccc1 | 14 | 14 | [0.74670102 0.24570312 0.87502298 0.36132812] | [0.11836594 0.24414062 0.72734211 0.28007813] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 9.0 Hz, 2H), 8.25 (d, J = 9.0 Hz, 2H), 8.09 (dd, J = 8.2, 1.5 Hz, 2H), 7.67 (d, J = 5.6 Hz, 1H), 7.67-7.56 (m, 1H), 7.49-7.45 (m, 2H), 6.18 (ddd, J = 17.2, 10.6, 5.6 Hz, 1H), 5.78 (d, J = 17.2 Hz, 1H), 5.57 (d, J = 10.5 Hz, 1H) | null | [('d', ['9.0Hz'], '2H', 8.29, 8.29), ('d', ['9.0Hz'], '2H', 8.25, 8.25), ('dd', ['8.2Hz', '1.5Hz'], '2H', 8.09, 8.09), ('d', ['5.6Hz'], '1H', 7.67, 7.67), ('m', [], '1H', 7.67, 7.56), ('m', [], '2H', 7.49, 7.45), ('ddd', ['17.2Hz', '10.6Hz', '5.6Hz'], '1H', 6.18, 6.18), ('d', ['17.2Hz'], '1H', 5.78, 5.78), ('d', ['10.5... | 13 | 8 | 13 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC(C=C)CCBr)cc1 | 14 | 14 | [0.7500197 0.47890625 0.8761292 0.59609375] | [0.11947216 0.378125 0.88166032 0.41484375] | 1H NMR | 400 MHz | CDCl3 | 8.30 (d, J = 8.8 Hz, 2H), 8.22 (d, J = 8.8 Hz, 2H), 5.90 (ddd, J = 17.1, 10.5, 6.6 Hz, 1H), 5.75-5.65 (m, 1H), 5.44 (d, J = 17.1 Hz, 1H), 5.34 (d, J = 10.5 Hz, 1H), 3.5-3.4 (m, 2H), 2.47-2.26 (m, 2H) | null | [('d', ['8.8Hz'], '2H', 8.3, 8.3), ('d', ['8.8Hz'], '2H', 8.22, 8.22), ('ddd', ['17.1Hz', '10.5Hz', '6.6Hz'], '1H', 5.9, 5.9), ('m', [], '1H', 5.75, 5.65), ('d', ['17.1Hz'], '1H', 5.44, 5.44), ('d', ['10.5Hz'], '1H', 5.34, 5.34), ('m', [], '2H', 3.5, 3.4), ('m', [], '2H', 2.47, 2.26)] | 12 | 7 | 12 |
10.1021_acs.orglett.1c02406 | C=CC(CCCCC(=O)OC)OC(=O)c1ccc([N+](=O)[O-])cc1 | 14 | 14 | [0.66760603 0.70390625 0.86783252 0.83828125] | [0.11836594 0.7171875 0.64824711 0.753125 ] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 9.0 Hz, 2H), 8.20 (d, J = 9.0 Hz, 2H), 5.87 (ddd, J = 17.2, 10.5, 6.6 Hz, 1H), 5.55-5.45 (m, 1H), 5.33 (dt, J = 17.2, 1.2 Hz, 1H), 5.24 (dt, J = 10.5, 1.2 Hz, 1H), 3.64 (s, 3H), 2.32 (t, J = 7.9 Hz, 2H), 1.91-1.71 (m, 2H), 1.71-1.63 (m, 2H), 1.51-1.37 (m, 2H) | null | [('d', ['9.0Hz'], '2H', 8.27, 8.27), ('d', ['9.0Hz'], '2H', 8.2, 8.2), ('ddd', ['17.2Hz', '10.5Hz', '6.6Hz'], '1H', 5.87, 5.87), ('m', [], '1H', 5.55, 5.45), ('dt', ['17.2Hz', '1.2Hz'], '1H', 5.33, 5.33), ('dt', ['10.5Hz', '1.2Hz'], '1H', 5.24, 5.24), ('s', [], '3H', 3.64, 3.64), ('t', ['7.9Hz'], '2H', 2.32, 2.32), ('m... | 19 | 10 | 19 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC(C=C)CCCCC(=O)N(CC(C)C)CC(C)C)cc1 | 15 | 14 | [0.65599068 0.14287109 0.87059808 0.275 ] | [0.11891905 0.87265625 0.88276654 0.91015625] | 13C NMR | 100 MHz | CDCl3 | 173.9, 164.0, 150.7, 136.0, 135.8, 130.8, 123.7, 117.8, 76.5, 51.6, 34.0, 34.0, 24.7, 24.7 | null | [(173.9, None, None), (164.0, None, None), (150.7, None, None), (136.0, None, None), (135.8, None, None), (130.8, None, None), (123.7, None, None), (117.8, None, None), (76.5, None, None), (51.6, None, None), (34.0, None, None), (34.0, None, None), (24.7, None, None), (24.7, None, None)] | 23 | 16 | 14 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC(C=C)CCCCC(=O)N(CC(C)C)CC(C)C)cc1 | 15 | 14 | [0.65599068 0.14287109 0.87059808 0.275 ] | [0.11891905 0.87265625 0.88276654 0.91015625] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.9 Hz, 2H), 8.20 (d, J = 8.9 Hz, 2H), 5.88 (ddd, J = 17.2, 10.5, 6.4 Hz, 1H), 5.55-5.45 (m, 1H), 5.32 (dt, J = 17.2, 1.2 Hz, 1H), 5.23 (dt, J = 10.5, 1.2 Hz, 1H), 3.16 (d, J = 7.5 Hz, 2H), 3.05 (d, J = 7.6 Hz, 2H), 2.32 (t, J = 7.4 Hz, 2H), 2.02-1.60 (m, 6H), 1.49-1.37 (m, 2H), 0.88 (d, J = 6.6 Hz, 6H), 0... | null | [('d', ['8.9Hz'], '2H', 8.27, 8.27), ('d', ['8.9Hz'], '2H', 8.2, 8.2), ('ddd', ['17.2Hz', '10.5Hz', '6.4Hz'], '1H', 5.88, 5.88), ('m', [], '1H', 5.55, 5.45), ('dt', ['17.2Hz', '1.2Hz'], '1H', 5.32, 5.32), ('dt', ['10.5Hz', '1.2Hz'], '1H', 5.23, 5.23), ('d', ['7.5Hz'], '2H', 3.16, 3.16), ('d', ['7.6Hz'], '2H', 3.05, 3.0... | 34 | 12 | 34 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC(C=C)CCCCC(=O)N(CC(C)C)CC(C)C)cc1 | 15 | 14 | [0.65599068 0.14287109 0.87059808 0.275 ] | [0.11891905 0.87265625 0.88276654 0.91015625] | 13C NMR | 100 MHz | CDCl3 | 173.0, 164.0, 150.7, 136.1, 135.9, 130.8, 123.6, 117.7, 76.7, 55.6, 53.2, 34.3, 33.3, 28.0, 26.6, 25.5, 25.1, 20.3, 20.2 | null | [(173.0, None, None), (164.0, None, None), (150.7, None, None), (136.1, None, None), (135.9, None, None), (130.8, None, None), (123.6, None, None), (117.7, None, None), (76.7, None, None), (55.6, None, None), (53.2, None, None), (34.3, None, None), (33.3, None, None), (28.0, None, None), (26.6, None, None), (25.5, None... | 23 | 16 | 19 |
10.1021_acs.orglett.1c02406 | [N+](=O)([O-])c1ccc(C(=O)OC(C=C)CC2(C)OCCO2)cc1 | 15 | 15 | [0.75167903 0.40859375 0.87004497 0.52109375] | [0.11891905 0.35664062 0.65930935 0.36992188] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.8 Hz, 2H), 8.22 (d, J = 8.8 Hz, 2H), 5.94 (ddd, J = 17.0, 10.4, 6.1 Hz, 1H), 5.85-5.75 (m, 1H), 5.33 (dt, J = 17.0, 1.3 Hz, 1H), 5.21 (dt, J = 10.4, 1.3 Hz, 1H), 3.97-3.83 (m, 4H), 2.28 (dd, J = 15.0, 8.2 Hz, 1H), 2.09 (dd, J = 15.0, 4.0 Hz, 1H), 1.37 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 8.29, 8.29), ('d', ['8.8Hz'], '2H', 8.22, 8.22), ('ddd', ['17.0Hz', '10.4Hz', '6.1Hz'], '1H', 5.94, 5.94), ('m', [], '1H', 5.85, 5.75), ('dt', ['17.0Hz', '1.3Hz'], '1H', 5.33, 5.33), ('dt', ['10.4Hz', '1.3Hz'], '1H', 5.21, 5.21), ('m', [], '4H', 3.97, 3.83), ('dd', ['15.0Hz', '8.2Hz'], '1H', 2.2... | 17 | 8 | 17 |
10.1021_acs.orglett.1c02406 | C=CC(C)(CCC)OC(=O)c1ccc([N+](=O)[O-])cc1 | 15 | 15 | [0.76218816 0.62734375 0.87723543 0.74921875] | [0.11836594 0.64921875 0.7455948 0.68359375] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.8 Hz, 2H), 8.16 (d, J = 8.8 Hz, 2H), 6.09 (dd, J = 17.5, 11.0 Hz, 1H), 5.26 (d, J = 17.5 Hz, 1H), 5.22 (d, J = 11.0 Hz, 1H), 2.0-1.9 (m, 2H), 1.69 (s, 3H), 1.50-1.35 (m, 2H), 0.96 (t, J = 7.3 Hz, 3H) | null | [('d', ['8.8Hz'], '2H', 8.27, 8.27), ('d', ['8.8Hz'], '2H', 8.16, 8.16), ('dd', ['17.5Hz', '11.0Hz'], '1H', 6.09, 6.09), ('d', ['17.5Hz'], '1H', 5.26, 5.26), ('d', ['11.0Hz'], '1H', 5.22, 5.22), ('m', [], '2H', 2.0, 1.9), ('s', [], '3H', 1.69, 1.69), ('m', [], '2H', 1.5, 1.35), ('t', ['7.3Hz'], '3H', 0.96, 0.96)] | 17 | 8 | 17 |
10.1021_acs.orglett.1c02406 | [N+](=O)([O-])c1ccc(C(=O)OC(CCC)C(=C)C)cc1 | 16 | 16 | [0.76218816 0.1015625 0.87723543 0.23125 ] | [0.11836594 0.10878906 0.70798319 0.12207031] | 13C NMR | 100 MHz | CDCl3 | 164.1, 150.7, 142.8, 136.2, 130.8, 123.7, 113.5, 79.2, 34.9, 18.8, 18.2, 14.0 | null | [(164.1, None, None), (150.7, None, None), (142.8, None, None), (136.2, None, None), (130.8, None, None), (123.7, None, None), (113.5, None, None), (79.2, None, None), (34.9, None, None), (18.8, None, None), (18.2, None, None), (14.0, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.1c02406 | [N+](=O)([O-])c1ccc(C(=O)OC(CCC)C(=C)C)cc1 | 16 | 16 | [0.76218816 0.1015625 0.87723543 0.23125 ] | [0.11836594 0.10878906 0.70798319 0.12207031] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.7 Hz, 2H), 8.22 (d, J = 8.7 Hz, 2H), 5.47 (t, J = 6.8 Hz, 1H), 5.04 (s, 1H), 4.97 (s, 1H), 1.81 (s, 3H), 1.85-1.68 (m, 2H), 1.45-1.34 (m, 2H), 0.97 (t, J = 7.4 Hz, 3H) | null | [('d', ['8.7Hz'], '2H', 8.29, 8.29), ('d', ['8.7Hz'], '2H', 8.22, 8.22), ('t', ['6.8Hz'], '1H', 5.47, 5.47), ('s', [], '1H', 5.04, 5.04), ('s', [], '1H', 4.97, 4.97), ('s', [], '3H', 1.81, 1.81), ('m', [], '2H', 1.85, 1.68), ('m', [], '2H', 1.45, 1.34), ('t', ['7.4Hz'], '3H', 0.97, 0.97)] | 17 | 8 | 17 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC2C=CCCC2)cc1 | 16 | 16 | [0.79924665 0.58984375 0.87004497 0.72734375] | [0.11836594 0.6 0.87115119 0.73125 ] | 1H NMR | 400 MHz | CDCl3 | 8.29 (d, J = 8.9 Hz, 2H), 8.23 (d, J = 8.9 Hz, 2H), 6.11-6.02 (m, 1H), 5.94-5.81 (m, 1H), 5.57-5.54 (m, 1H), 2.25-1.75 (m, 6H) | null | [('d', ['8.9Hz'], '2H', 8.29, 8.29), ('d', ['8.9Hz'], '2H', 8.23, 8.23), ('m', [], '1H', 6.11, 6.02), ('m', [], '1H', 5.94, 5.81), ('m', [], '1H', 5.57, 5.54), ('m', [], '6H', 2.25, 1.75)] | 13 | 8 | 13 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC2C=CCCC2)cc1 | 16 | 16 | [0.79924665 0.58984375 0.87004497 0.72734375] | [0.11836594 0.6 0.87115119 0.73125 ] | 13C NMR | 100 MHz | CDCl3 | 164.4, 150.6, 136.4, 133.7, 130.8, 125.1, 123.6, 70.0, 28.4, 25.0, 19.0 | null | [(164.4, None, None), (150.6, None, None), (136.4, None, None), (133.7, None, None), (130.8, None, None), (125.1, None, None), (123.6, None, None), (70.0, None, None), (28.4, None, None), (25.0, None, None), (19.0, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC2C=CCCCC2)cc1 | 17 | 17 | [0.79758732 0.09472656 0.87391675 0.23535156] | [0.11891905 0.15273438 0.78320641 0.21191406] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.9 Hz, 2H), 8.22 (d, J = 8.9 Hz, 2H), 5.95-5.88 (m, 1H), 5.82-5.74 (m, 1H), 5.72-5.63 (m, 1H), 2.29-2.12 (m, 2H), 2.07-1.94 (m, 2H), 1.92-1.82 (m, 1H), 1.79-1.70 (m, 2H), 1.56-1.45 (m, 1H) | null | [('d', ['8.9Hz'], '2H', 8.28, 8.28), ('d', ['8.9Hz'], '2H', 8.22, 8.22), ('m', [], '1H', 5.95, 5.88), ('m', [], '1H', 5.82, 5.74), ('m', [], '1H', 5.72, 5.63), ('m', [], '2H', 2.29, 2.12), ('m', [], '2H', 2.07, 1.94), ('m', [], '1H', 1.92, 1.82), ('m', [], '2H', 1.79, 1.7), ('m', [], '1H', 1.56, 1.45)] | 15 | 9 | 15 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC2C=CCCCC2)cc1 | 17 | 17 | [0.79758732 0.09472656 0.87391675 0.23535156] | [0.11891905 0.15273438 0.78320641 0.21191406] | 13C NMR | 100 MHz | CDCl3 | 164.1, 150.6, 136.3, 132.8, 132.7, 130.8, 123.6, 76.0, 32.8, 28.6, 26.7, 26.5 | null | [(164.1, None, None), (150.6, None, None), (136.3, None, None), (132.8, None, None), (132.7, None, None), (130.8, None, None), (123.6, None, None), (76.0, None, None), (32.8, None, None), (28.6, None, None), (26.7, None, None), (26.5, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC2/C=C\CCCCC2)cc1 | 17 | 17 | [0.79814043 0.31992188 0.87557609 0.46757813] | [0.11891905 0.37851563 0.78375952 0.43789062] | 1H NMR | 400 MHz | CDCl3 | 8.27 (d, J = 8.7 Hz, 2H), 8.21 (d, J = 8.7 Hz, 2H), 5.98-5.88 (m, 1H), 5.82-5.73 (m, 1H), 5.63-5.59 (m, 1H), 2.40-2.26 (m, 1H), 2.22-2.15 (m, 1H), 2.08-2.04 (m, 1H), 1.77-1.51 (m, 6H), 1.52-1.37 (m, 1H) | null | [('d', ['8.7Hz'], '2H', 8.27, 8.27), ('d', ['8.7Hz'], '2H', 8.21, 8.21), ('m', [], '1H', 5.98, 5.88), ('m', [], '1H', 5.82, 5.73), ('m', [], '1H', 5.63, 5.59), ('m', [], '1H', 2.4, 2.26), ('m', [], '1H', 2.22, 2.15), ('m', [], '1H', 2.08, 2.04), ('m', [], '6H', 1.77, 1.51), ('m', [], '1H', 1.52, 1.37)] | 17 | 10 | 17 |
10.1021_acs.orglett.1c02406 | c1([N+](=O)[O-])ccc(C(=O)OC2/C=C\CCCCC2)cc1 | 17 | 17 | [0.79814043 0.31992188 0.87557609 0.46757813] | [0.11891905 0.37851563 0.78375952 0.43789062] | 13C NMR | 100 MHz | CDCl3 | 164.2, 150.6, 136.3, 130.8, 130.6, 130.0, 123.6, 74.3, 35.2, 28.9, 26.6, 26.0, 23.5 | null | [(164.2, None, None), (150.6, None, None), (136.3, None, None), (130.8, None, None), (130.6, None, None), (130.0, None, None), (123.6, None, None), (74.3, None, None), (35.2, None, None), (28.9, None, None), (26.6, None, None), (26.0, None, None), (23.5, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.1c02406 | [N+](=O)([O-])c1ccc(C(=O)OC2C=C(C)CCC2)cc1 | 17 | 17 | [0.76218816 0.54609375 0.87723543 0.63515625] | [0.11961044 0.490625 0.65045956 0.5046875 ] | 1H NMR | 400 MHz | CDCl3 | 8.28 (d, J = 8.8 Hz, 2H), 8.22 (d, J = 8.8 Hz, 2H), 5.80-5.75 (m, 1H), 5.55-5.45 (m, 1H), 2.20-2.08 (m, 1H), 2.08-1.97 (m, 1H), 1.95-1.86 (m, 2H), 1.75-1.62 (m, 2H), 1.72 (s, 3H) | null | [('d', ['8.8Hz'], '2H', 8.28, 8.28), ('d', ['8.8Hz'], '2H', 8.22, 8.22), ('m', [], '1H', 5.8, 5.75), ('m', [], '1H', 5.55, 5.45), ('m', [], '1H', 2.2, 2.08), ('m', [], '1H', 2.08, 1.97), ('m', [], '2H', 1.95, 1.86), ('m', [], '2H', 1.75, 1.62), ('s', [], '3H', 1.72, 1.72)] | 15 | 8 | 15 |
10.1002_chem.201405695 | Cc1ccc(S(=O)(=O)Oc2c3[nH]c4c(c3c(-c3ccccc3)c3c2ccc(Cl)c3)cccc4)cc1 | 3 | 3 | [0.18312271 0.62265627 0.30533091 0.68046878] | [0.1749081 0.6039063 0.82095591 0.76796877] | 1H NMR | 400 MHz | CDCl3 | 8.7 (bs, 1H), 7.89 (d, J = 8.4 Hz, 2H), 7.70 (d, J = 9.2 Hz, 1H), 7.65-7.61 (m, 3H), 7.59 (d, J = 2.0 Hz, 1H), 7.45-7.40 (m, 4H), 7.32 (d, J = 8.0 Hz, 2H), 7.25 (dd, J = 8.8, 2.0 Hz, 1H), 6.96-6.92 (m, 1H), 6.79 (d, J = 8.0 Hz, 1H), 2.45 (s, 3H) | null | [('brs', [], '1H', 8.7, 8.7), ('d', ['8.4Hz'], '2H', 7.89, 7.89), ('d', ['9.2Hz'], '1H', 7.7, 7.7), ('m', [], '3H', 7.65, 7.61), ('d', ['2.0Hz'], '1H', 7.59, 7.59), ('m', [], '4H', 7.45, 7.4), ('d', ['8.0Hz'], '2H', 7.32, 7.32), ('dd', ['8.8Hz', '2.0Hz'], '1H', 7.25, 7.25), ('m', [], '1H', 6.96, 6.92), ('d', ['8.0Hz'],... | 20 | 14 | 20 |
10.1002_chem.201405695 | Cc1ccc(S(=O)(=O)Oc2c3[nH]c4c(c3c(-c3ccccc3)c3c2cccc3)cc(Cl)cc4)cc1 | 5 | 5 | [0.18249082 0.17910158 0.30937501 0.23847657] | [0.17895221 0.090625 0.81842834 0.14746095] | 1H NMR | 400 MHz | CDCl3 | 8.74 (1H, bs), 7.91 (2H, d, J = 8.4 Hz), 7.75 (1H, d, J = 8.0 Hz), 7.64-7.61 (4H, m), 7.43-7.41 (m, 2H), 7.36-7.21 (m, 6H), 6.70 (1H, d, J = 1.6 Hz), 2.42 (3H, s) | null | [('brs', [], '1H', 8.74, 8.74), ('d', ['8.4Hz'], '2H', 7.91, 7.91), ('d', ['8.0Hz'], '1H', 7.75, 7.75), ('m', [], '4H', 7.64, 7.61), ('m', [], '2H', 7.43, 7.41), ('m', [], '6H', 7.36, 7.21), ('d', ['1.6Hz'], '1H', 6.7, 6.7), ('s', [], '3H', 2.42, 2.42)] | 20 | 14 | 20 |
10.1002_chem.201405695 | O=S(=O)(Oc1c2ccccc2c(-c2ccccc2)c2c1[nH]c1ccccc21)c1ccc(Br)cc1 | 6 | 6 | [0.18350185 0.32304689 0.32049635 0.43750004] | [0.32858458 0.32656252 0.81893387 0.44531254] | 1H NMR | 400 MHz | CDCl3 | 8.73 (bs, 1H), 7.89-7.86 (m, 2H), 7.70-7.60 (m, 7H), 7.48-7.40 (m, 4H), 7.37-7.33 (m, 1H), 7.27-7.23 (m, 1H), 6.97-6.93 (m, 1H), 6.83 | null | [('brs', [], '1H', 8.73, 8.73), ('m', [], '2H', 7.89, 7.86), ('m', [], '7H', 7.7, 7.6), ('m', [], '4H', 7.48, 7.4), ('m', [], '1H', 7.37, 7.33), ('m', [], '1H', 7.27, 7.23), ('m', [], '1H', 6.97, 6.93)] | 18 | 14 | 17 |
10.1002_chem.201405695 | Cc1ccc(S(=O)(=O)N(c2c(C#Cc3ccccc3)cccc2)CC(c2cc(F)ccc2)=O)cc1 | 8 | 8 | [0.18324909 0.41093753 0.33389247 0.49531255] | [0.34678311 0.41171877 0.81994489 0.51015627] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.68 (m, 2H), 7.60 (d, J = 8.4 Hz, 2H), 7.58-7.56 (m, 1H), 7.47-7.22 (m, 10H), 7.12 (d, J = 8.4 Hz, 2H), 5.24 (s, 2H), 2.25 (s, 3H) | null | [('m', [], '2H', 7.68, 7.61), ('d', ['8.4Hz'], '2H', 7.6, 7.6), ('m', [], '1H', 7.58, 7.56), ('m', [], '10H', 7.47, 7.22), ('d', ['8.4Hz'], '2H', 7.12, 7.12), ('s', [], '2H', 5.24, 5.24), ('s', [], '3H', 2.25, 2.25)] | 22 | 15 | 22 |
10.1002_chem.201405695 | Cc1ccc(S(=O)(=O)N(c2c(C#Cc3ccccc3)cccc2)CC(c2c(F)cccc2)=O)cc1 | 8 | 8 | [0.18286995 0.64921878 0.3124081 0.73203131] | [0.33035388 0.64687502 0.81994489 0.74531255] | 1H NMR | 400 MHz | CDCl3 | 7.95 (td, J = 8.0, 2.0 Hz, 1H), 7.87 (dt, J = 8.0, 0.4 Hz, 1H), 7.58 (d, J = 8.0 Hz, 2H), 7.54-7.49 (m, 1H), 7.44-7.21 (m, 9H), 7.11 (m, 1H), 7.04 (d, J = 8.0 Hz, 2H), 5.25 (d, J = 3.6 Hz, 2H), 2.19 (s, 3H) | null | [('td', ['8.0Hz', '2.0Hz'], '1H', 7.95, 7.95), ('dt', ['8.0Hz', '0.4Hz'], '1H', 7.87, 7.87), ('d', ['8.0Hz'], '2H', 7.58, 7.58), ('m', [], '1H', 7.54, 7.49), ('m', [], '9H', 7.44, 7.21), ('m', [], '1H', 7.11, 7.11), ('d', ['8.0Hz'], '2H', 7.04, 7.04), ('d', ['3.6Hz'], '2H', 5.25, 5.25), ('s', [], '3H', 2.19, 2.19)] | 22 | 15 | 22 |
10.1002_chem.201405695 | Cc1ccc(S(=O)(=O)N(c2c(C#Cc3ccccc3)cccc2)CC(c2ccc(Cl)cc2)=O)cc1 | 9 | 9 | [0.18312271 0.09628907 0.32858458 0.17734375] | [0.34299175 0.09140625 0.81994489 0.18925782] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 8.1 Hz, 1H), 7.65 (dd, J = 8.0, 1.2 Hz, 1H), 7.60 (d, J = 8.0 Hz, 2H), 7.43 (dd, J = 7.2, 1.6 Hz, 1H), 7.40-7.27 (m, 9H), 7.12 (d, J = 7.6 Hz, 2H), 5.22 (s, 3H), 2.25 (s, 3H) | null | [('d', ['8.1Hz'], '1H', 7.84, 7.84), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.65, 7.65), ('d', ['8.0Hz'], '2H', 7.6, 7.6), ('dd', ['7.2Hz', '1.6Hz'], '1H', 7.43, 7.43), ('m', [], '9H', 7.4, 7.27), ('d', ['7.6Hz'], '2H', 7.12, 7.12), ('s', [], '3H', 5.22, 5.22), ('s', [], '3H', 2.25, 2.25)] | 22 | 13 | 22 |
10.1002_chem.201405695 | [C-]#[N+]c1ccc(C(CN(S(=O)(=O)c2ccc(C)cc2)c2c(C#Cc3ccccc3)cccc2)=O)cc1 | 9 | 9 | [0.1890625 0.34101563 0.32656252 0.41289066] | [0.34273898 0.34570316 0.81893387 0.42460941] | 1H NMR | 400 MHz | CDCl3 | 7.99 (2H, d, J = 8.4 Hz), 7.70 (2H, d, J = 8.4 Hz), 7.60-7.55 (3H, m), 7.46 (1H, m), 7.33-7.25 (7H, m), 7.13 (2H, d, J = 8.0 Hz), 5.19 (2H, s), 2.26 (3H, s) | null | [('d', ['8.4Hz'], '2H', 7.99, 7.99), ('d', ['8.4Hz'], '2H', 7.7, 7.7), ('m', [], '3H', 7.6, 7.55), ('m', [], '1H', 7.46, 7.46), ('m', [], '7H', 7.33, 7.25), ('d', ['8.0Hz'], '2H', 7.13, 7.13), ('s', [], '2H', 5.19, 5.19), ('s', [], '3H', 2.26, 2.26)] | 22 | 13 | 22 |
10.1002_chem.201405695 | Cc1ccc(S(=O)(=O)N(c2c(C#Cc3ccccc3)cccc2)CC(c2occc2)=O)cc1 | 11 | 11 | [0.18274357 0.5617188 0.3106388 0.64453129] | [0.17794119 0.56093752 0.81994489 0.70351564] | 1H NMR | 400 MHz | CDCl3 | 7.73 (dd, J = 7.6, 1.2 Hz, 1H), 7.62 (d, J = 8.0 Hz, 2H), 7.53 (dd, J = 1.6, 0.8 Hz, 1H), 7.45 (dd, J = 7.6, 2.0 Hz, 1H), 7.36-7.25 (m, 8H), 7.10 (d, J = 7.6 Hz, 2H), 6.50 (dd, J = 3.6, 2.0 Hz, 1H), 5.1 (s, 2H), 2.23 (s, 3H) | null | [('dd', ['7.6Hz', '1.2Hz'], '1H', 7.73, 7.73), ('d', ['8.0Hz'], '2H', 7.62, 7.62), ('dd', ['1.6Hz', '0.8Hz'], '1H', 7.53, 7.53), ('dd', ['7.6Hz', '2.0Hz'], '1H', 7.45, 7.45), ('m', [], '8H', 7.36, 7.25), ('d', ['7.6Hz'], '2H', 7.1, 7.1), ('dd', ['3.6Hz', '2.0Hz'], '1H', 6.5, 6.5), ('s', [], '2H', 5.1, 5.1), ('s', [], '... | 21 | 14 | 21 |
10.1002_chem.201405695 | O=C(CN(c1ccccc1C#Cc1ccccc1)S(=O)(=O)c1ccc(Br)cc1)c1ccccc1 | 11 | 11 | [0.1837546 0.75078128 0.30457264 0.88359378] | [0.32100186 0.7335938 0.82045043 0.8742188 ] | 1H NMR | 400 MHz | CDCl3 | 7.90 (m, 2H), 7.76 (dd, J = 8.0, 1.6 Hz, 1H), 7.59-7.54 (m, 3H), 7.48-7.29 (m, 12H), 5.32 (s, 2H) | null | [('m', [], '2H', 7.9, 7.9), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.76, 7.76), ('m', [], '3H', 7.59, 7.54), ('m', [], '12H', 7.48, 7.29), ('s', [], '2H', 5.32, 5.32)] | 20 | 13 | 20 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@@](CC)(O)C1)(C)(C)C | 2 | 2 | [0.11819637 0.57578127 0.28720615 0.64531253] | [0.30377574 0.57578127 0.88150191 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 7.60 (dd, J = 7.5 Hz, 1.3, 1H), 7.31 (ddd, J = 7.9 Hz, 7.2 Hz, 1.5 Hz, 1H), 7.16 (ddd, J = 14.6 Hz, 7.4 Hz, 1.1 Hz, 2H), 2.64-2.57 (m, 2H), 2.55-2.48 (m, 2H), 1.77 (q, J = 7.4 Hz, 2H), 1.46 (s, 3H), 1.40 (s, 1H), 0.98 (t, J = 7.4 Hz, 3H), 0.36 (s, 9H) | null | [('dd', "['7.5Hz', '1.3Hz']", '1H', 7.6, 7.6), ('ddd', ['7.9Hz', '7.2Hz', '1.5Hz'], '1H', 7.31, 7.31), ('ddd', ['14.6Hz', '7.4Hz', '1.1Hz'], '2H', 7.16, 7.16), ('m', [], '2H', 2.64, 2.57), ('m', [], '2H', 2.55, 2.48), ('q', ['7.4Hz'], '2H', 1.77, 1.77), ('s', [], '3H', 1.46, 1.46), ('s', [], '1H', 1.4, 1.4), ('t', ['7.... | 26 | 11 | 26 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@](C(C)(C)C)(O)C1)(C)(C)C | 2 | 2 | [0.12095797 0.74609382 0.30101414 0.81562504] | [0.31841219 0.73515628 0.88150191 0.82109378] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.55 (m, 1H), 7.32-7.27 (m, 1H), 7.16-7.09 (m, 2H), 2.84-2.78 (m, 2H), 2.16-2.10 (m, 2H), 1.66 (s, 3H), 1.59 (s, 1H), 0.78 (s, 9H), 0.37 (s, 9H) | null | [('m', [], '1H', 7.61, 7.55), ('m', [], '1H', 7.32, 7.27), ('m', [], '2H', 7.16, 7.09), ('m', [], '2H', 2.84, 2.78), ('m', [], '2H', 2.16, 2.1), ('s', [], '3H', 1.66, 1.66), ('s', [], '1H', 1.59, 1.59), ('s', [], '9H', 0.78, 0.78), ('s', [], '9H', 0.37, 0.37)] | 30 | 10 | 30 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@](C(C)(C)C)(O)C1)(C)(C)C | 2 | 2 | [0.12095797 0.74609382 0.30101414 0.81562504] | [0.31841219 0.73515628 0.88150191 0.82109378] | 13C NMR | 100 MHz | CDCl3 | 158.0, 136.0, 135.5, 128.8, 126.9, 124.4, 76.9, 44.6, 36.7, 35.9, 33.6, 24.1, 2.7 | null | [(158.0, None, None), (136.0, None, None), (135.5, None, None), (128.8, None, None), (126.9, None, None), (124.4, None, None), (76.9, None, None), (44.6, None, None), (36.7, None, None), (35.9, None, None), (33.6, None, None), (24.1, None, None), (2.7, None, None)] | 18 | 14 | 13 |
10.1002_anie.201005399 | C[Si](C)(C)c1ccccc1[C@@]1(C)C[C@@](O)(c2ccc(Cl)cc2)C1 | 3 | 3 | [0.1228911 0.11542969 0.31896452 0.20332032] | [0.33663874 0.11445313 0.88260659 0.21601563] | 1H NMR | 400 MHz | CDCl3 | 7.65-7.61 (m, 1H), 7.36-7.13 (m, 7H), 3.13-3.05 (m, 2H), 2.80-2.74 (m, 2H), 2.03 (s, 1H), 1.82 (s, 3H), 0.40 (s, 9H) | null | [('m', [], '1H', 7.65, 7.61), ('m', [], '7H', 7.36, 7.13), ('m', [], '2H', 3.13, 3.05), ('m', [], '2H', 2.8, 2.74), ('s', [], '1H', 2.03, 2.03), ('s', [], '3H', 1.82, 1.82), ('s', [], '9H', 0.4, 0.4)] | 25 | 11 | 25 |
10.1002_anie.201005399 | C[Si](C)(C)c1ccccc1[C@@]1(C)C[C@@](O)(c2ccc(Cl)cc2)C1 | 3 | 3 | [0.1228911 0.11542969 0.31896452 0.20332032] | [0.33663874 0.11445313 0.88260659 0.21601563] | 13C NMR | 100 MHz | CDCl3 | 157.6, 146.0, 136.2, 135.7, 132.8, 128.9, 128.5, 126.8, 126.1, 124.7, 72.5, 50.4, 38.6, 32.7, 2.7 | null | [(157.6, None, None), (146.0, None, None), (136.2, None, None), (135.7, None, None), (132.8, None, None), (128.9, None, None), (128.5, None, None), (126.8, None, None), (126.1, None, None), (124.7, None, None), (72.5, None, None), (50.4, None, None), (38.6, None, None), (32.7, None, None), (2.7, None, None)] | 20 | 16 | 15 |
10.1002_anie.201005399 | c1ccc(COC[C@]2(c3c([Si](C)(C)C)cccc3)C[C@](c3ccc(Cl)cc3)(O)C2)cc1 | 3 | 3 | [0.10224815 0.28984376 0.29659558 0.37890629] | [0.31288899 0.28398439 0.88039733 0.3855469 ] | 1H NMR | 400 MHz | CDCl3 | 7.69-7.61 (m, 1H), 7.46-7.20 (m, 11H), 7.17-7.10 (m, 1H), 5.42 (s, 1H), 4.72 (s, 2H), 3.58 (s, 2H), 3.20-2.98 (m, 4H), 0.37-0.26 (m, 9H) | null | [('m', [], '1H', 7.69, 7.61), ('m', [], '11H', 7.46, 7.2), ('m', [], '1H', 7.17, 7.1), ('s', [], '1H', 5.42, 5.42), ('s', [], '2H', 4.72, 4.72), ('s', [], '2H', 3.58, 3.58), ('m', [], '4H', 3.2, 2.98), ('m', [], '9H', 0.37, 0.26)] | 31 | 15 | 31 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@@](CC)(O)C1)(C)(C)Cc1ccccc1 | 3 | 3 | [0.13366132 0.625 0.32669698 0.69375001] | [0.34188579 0.62343751 0.88205425 0.71093757] | 1H NMR | 400 MHz | CDCl3 | 7.56 (dd, J = 7.5 Hz, 1.5 Hz, 1H), 7.34-7.28 (m, 1H), 7.21-7.03 (m, 5H), 6.98-6.93 (m, 2H), 2.67-2.61 (m, 2H), 2.41 (s, 2H), 2.35-2.30 (m, 2H), 1.58 (s, 3H), 1.36 (q, J = 7.4 Hz, 2H), 0.81 (t, J = 7.4 Hz, 3H), 0.31 (s, 6H) | null | [('dd', ['7.5Hz', '1.5Hz'], '1H', 7.56, 7.56), ('m', [], '1H', 7.34, 7.28), ('m', [], '5H', 7.21, 7.03), ('m', [], '2H', 6.98, 6.93), ('m', [], '2H', 2.67, 2.61), ('s', [], '2H', 2.41, 2.41), ('m', [], '2H', 2.35, 2.3), ('s', [], '3H', 1.58, 1.58), ('q', ['7.4Hz'], '2H', 1.36, 1.36), ('t', ['7.4Hz'], '3H', 0.81, 0.81),... | 30 | 15 | 29 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@@](CC)(O)C1)(C)(C)Cc1ccccc1 | 3 | 3 | [0.13366132 0.625 0.32669698 0.69375001] | [0.34188579 0.62343751 0.88205425 0.71093757] | 13C NMR | 100 MHz | CDCl3 | 156.9, 139.8, 136.6, 134.6, 128.6, 128.3, 128.0, 126.7, 124.3, 124.1, 71.3, 49.6, 37.4, 34.6, 34.4, 28.3, 7.4, 0.7 | null | [(156.9, None, None), (139.8, None, None), (136.6, None, None), (134.6, None, None), (128.6, None, None), (128.3, None, None), (128.0, None, None), (126.7, None, None), (124.3, None, None), (124.1, None, None), (71.3, None, None), (49.6, None, None), (37.4, None, None), (34.6, None, None), (34.4, None, None), (28.3, No... | 22 | 19 | 18 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@](CC)(O)C1)(C)(C)c1ccccc1 | 3 | 3 | [0.12178646 0.79453131 0.31454596 0.86640629] | [0.33139171 0.79414067 0.88260659 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 7.69-7.65 (m, 1H), 7.46-7.42 (m, 2H), 7.39-7.29 (m, 4H), 7.22-7.16 (m, 2H), 2.57-2.52 (m, 2H), 2.18-2.13 (m, 2H), 1.57 (s, 3H), 1.43 (s, 1H), 1.13 (q, J = 7.4 Hz, 2H), 0.62 (s, 6H), 0.50 (t, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 7.69, 7.65), ('m', [], '2H', 7.46, 7.42), ('m', [], '4H', 7.39, 7.29), ('m', [], '2H', 7.22, 7.16), ('m', [], '2H', 2.57, 2.52), ('m', [], '2H', 2.18, 2.13), ('s', [], '3H', 1.57, 1.57), ('s', [], '1H', 1.43, 1.43), ('q', ['7.4Hz'], '2H', 1.13, 1.13), ('s', [], '6H', 0.62, 0.62), ('t', ['7.4Hz'], '3H',... | 28 | 14 | 28 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@](CC)(O)C1)(C)(C)c1ccccc1 | 3 | 3 | [0.12178646 0.79453131 0.31454596 0.86640629] | [0.33139171 0.79414067 0.88260659 0.88125001] | 13C NMR | 101 MHz | CDCl3 | 157.6, 140.6, 137.2, 133.7, 133.1, 129.1, 128.6, 127.6, 127.4, 124.4, 71.2, 49.2, 37.5, 34.7, 34.5, 7.0, 1.7 | null | [(157.6, None, None), (140.6, None, None), (137.2, None, None), (133.7, None, None), (133.1, None, None), (129.1, None, None), (128.6, None, None), (127.6, None, None), (127.4, None, None), (124.4, None, None), (71.2, None, None), (49.2, None, None), (37.5, None, None), (34.7, None, None), (34.5, None, None), (7.0, Non... | 21 | 18 | 17 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(c2ccccc2)C[C@](CC)(O)C1)(C)(C)c1ccccc1 | 4 | 4 | [0.11792022 0.21171876 0.30847045 0.28007814] | [0.32476386 0.21093752 0.88150191 0.28281252] | 1H NMR | 300 MHz | CDCl3 | 7.74 (dt, J = 7.4 Hz, 1.1 Hz, 1H), 7.47-7.41 (m, 2H), 7.41-7.34 (m, 2H), 7.32-7.10 (m, 9H), 3.26-2.94 (m, 2H), 2.87-2.60 (m, 2H), 1.72 (br s, 1H), 1.24 (q, J = 7.3 hz, 2H), 0.58 (t, J = 7.4 Hz, 3H), 0.14 (br s, 6H) | null | [('dt', ['7.4Hz', '1.1Hz'], '1H', 7.74, 7.74), ('m', [], '2H', 7.47, 7.41), ('m', [], '2H', 7.41, 7.34), ('m', [], '9H', 7.32, 7.1), ('m', [], '2H', 3.26, 2.94), ('m', [], '2H', 2.87, 2.6), ('brs', [], '1H', 1.72, 1.72), ('q', ['7.3Hz'], '2H', 1.24, 1.24), ('t', ['7.4Hz'], '3H', 0.58, 0.58), ('brs', [], '6H', 0.14, 0.1... | 30 | 16 | 30 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(c2ccccc2)C[C@](CC)(O)C1)(C)(C)c1ccccc1 | 4 | 4 | [0.11792022 0.21171876 0.30847045 0.28007814] | [0.32476386 0.21093752 0.88150191 0.28281252] | 13C NMR | 75 MHz | CDCl3 | 152.3, 151.4, 140.4, 138.1, 137.0, 133.7, 129.1, 128.6, 128.5, 127.7, 127.6, 127.2, 125.4, 124.9, 70.1, 52.8, 43.6, 33.8, 7.0, 0.6 | null | [(152.3, None, None), (151.4, None, None), (140.4, None, None), (138.1, None, None), (137.0, None, None), (133.7, None, None), (129.1, None, None), (128.6, None, None), (128.5, None, None), (127.7, None, None), (127.6, None, None), (127.2, None, None), (125.4, None, None), (124.9, None, None), (70.1, None, None), (52.8... | 26 | 21 | 20 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@@](CC)(O)C1)(C)(C)C | 4 | 4 | [0.13669908 0.38046877 0.35486529 0.44843751] | [0.40126013 0.38183597 0.88260659 0.46796879] | 13C NMR | 100 MHz | CDCl3 | 157.4, 140.7, 136.8, 134.3, 131.6, 128.9, 127.0, 124.5, 71.5, 49.3, 37.6, 34.6, 34.3, 7.2, 0.8 | null | [(157.4, None, None), (140.7, None, None), (136.8, None, None), (134.3, None, None), (131.6, None, None), (128.9, None, None), (127.0, None, None), (124.5, None, None), (71.5, None, None), (49.3, None, None), (37.6, None, None), (34.6, None, None), (34.3, None, None), (7.2, None, None), (0.8, None, None)] | 16 | 14 | 15 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@@](CC)(O)C1)(CC)(CC)CC | 5 | 5 | [0.11819637 0.18281251 0.27698822 0.25078126] | [0.28030216 0.18125 0.88150191 0.26953127] | 1H NMR | 400 MHz | CDCl3 | 7.55 (dd, J = 7.5 Hz, 1.5 Hz, 1H), 7.32-7.26 (m, 1H), 7.19-7.11 (m, 2H), 2.66-2.60 (m, 2H), 2.35-2.29 (m, 2H), 1.61 (s, 3H), 1.37 (q, J = 7.4 Hz, 2H), 1.01-0.85 (m, 15H), 0.80 (t, J = 7.4 Hz, 3H) | null | [('dd', ['7.5Hz', '1.5Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.32, 7.26), ('m', [], '2H', 7.19, 7.11), ('m', [], '2H', 2.66, 2.6), ('m', [], '2H', 2.35, 2.29), ('s', [], '3H', 1.61, 1.61), ('q', ['7.4Hz'], '2H', 1.37, 1.37), ('m', [], '15H', 1.01, 0.85), ('t', ['7.4Hz'], '3H', 0.8, 0.8)] | 32 | 12 | 31 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(C)C[C@@](CC)(O)C1)(CC)(CC)CC | 5 | 5 | [0.11819637 0.18281251 0.27698822 0.25078126] | [0.28030216 0.18125 0.88150191 0.26953127] | 13C NMR | 100 MHz | CDCl3 | 158.0, 136.8, 132.5, 128.5, 127.3, 124.1, 71.4, 49.4, 37.6, 34.7, 34.2, 7.8, 7.2, 5.5 | null | [(158.0, None, None), (136.8, None, None), (132.5, None, None), (128.5, None, None), (127.3, None, None), (124.1, None, None), (71.4, None, None), (49.4, None, None), (37.6, None, None), (34.7, None, None), (34.2, None, None), (7.8, None, None), (7.2, None, None), (5.5, None, None)] | 19 | 15 | 14 |
10.1002_anie.201005399 | O(C[C@@]1(c2ccccc2[Si](C)(C)C)C[C@](CC)(O)C1)Cc1ccccc1 | 5 | 5 | [0.11571093 0.52421878 0.2833399 0.59296879] | [0.29935717 0.52265629 0.88150191 0.60859379] | 1H NMR | 400 MHz | CDCl3 | 7.61 (dd, J = 7.5 Hz, 1.6 Hz, 1H), 7.40-7.28 (m, 6H), 7.20 (td, J = 7.4 Hz, 1.4 Hz, 1H), 7.10 (dd, J = 7.7 Hz, 1.0 Hz, 1H), 4.65 (s, 2H), 4.55 (s, 1H), 3.47 (s, 2H), 2.75-2.58 (m, 4H), 1.49 (q, J = 7.4 Hz, 2H), 0.87 (t, J = 7.4 Hz, 3H), 0.32 (s, 9H) | null | [('dd', ['7.5Hz', '1.6Hz'], '1H', 7.61, 7.61), ('m', [], '6H', 7.4, 7.28), ('td', ['7.4Hz', '1.4Hz'], '1H', 7.2, 7.2), ('dd', ['7.7Hz', '1.0Hz'], '1H', 7.1, 7.1), ('s', [], '2H', 4.65, 4.65), ('s', [], '1H', 4.55, 4.55), ('s', [], '2H', 3.47, 3.47), ('m', [], '4H', 2.75, 2.58), ('q', ['7.4Hz'], '2H', 1.49, 1.49), ('t',... | 32 | 15 | 32 |
10.1002_anie.201005399 | O(C[C@@]1(c2ccccc2[Si](C)(C)C)C[C@](CC)(O)C1)Cc1ccccc1 | 5 | 5 | [0.11571093 0.52421878 0.2833399 0.59296879] | [0.29935717 0.52265629 0.88150191 0.60859379] | 13C NMR | 100 MHz | CDCl3 | 152.5, 137.2, 137.0, 136.1, 128.5, 128.5, 128.1 (2C), 127.9, 125.2, 78.1, 73.7, 70.2, 46.6, 42.3, 34.2, 7.8, 2.6 | null | [(152.5, None, None), (137.2, None, None), (137.0, None, None), (136.1, None, None), (128.5, None, None), (128.5, None, None), (128.1, None, None), (127.9, None, None), (125.2, None, None), (78.1, None, None), (73.7, None, None), (70.2, None, None), (46.6, None, None), (42.3, None, None), (34.2, None, None), (7.8, None... | 23 | 19 | 17 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(c2ccccc2)CC(CC)(O)C1)(C)(C)C | 6 | 6 | [0.11156854 0.3277344 0.28113062 0.40390627] | [0.3004618 0.32539063 0.88150191 0.42539065] | 1H NMR | 400 MHz | CDCl3 | 7.71 (dd, J = 7.5 Hz, 1.6 Hz, 1H), 7.59 (dd, J = 7.9 Hz, 1.2 Hz, 1H), 7.45-7.37 (m, 1H), 7.29 (dd, J = 7.4 Hz, 1.3 Hz, 1H), 7.26-7.19 (m, 2H), 7.16-7.05 (m, 3H), 3.03-2.86 (m, 4H), 1.76 (q, J = 7.4 Hz, 2H), 1.48 (s, 1H), 0.98 (t, J = 7.4 Hz, 3H),-0.02 (s, 9H) | null | [('dd', ['7.5Hz', '1.6Hz'], '1H', 7.71, 7.71), ('dd', ['7.9Hz', '1.2Hz'], '1H', 7.59, 7.59), ('m', [], '1H', 7.45, 7.37), ('dd', ['7.4Hz', '1.3Hz'], '1H', 7.29, 7.29), ('m', [], '2H', 7.26, 7.19), ('m', [], '3H', 7.16, 7.05), ('m', [], '4H', 3.03, 2.86), ('q', ['7.4Hz'], '2H', 1.76, 1.76), ('s', [], '1H', 1.48, 1.48), ... | 28 | 12 | 28 |
10.1002_anie.201005399 | [Si](c1ccccc1[C@@]1(c2ccccc2)CC(CC)(O)C1)(C)(C)C | 6 | 6 | [0.11156854 0.3277344 0.28113062 0.40390627] | [0.3004618 0.32539063 0.88150191 0.42539065] | 13C NMR | 100 MHz | CDCl3 | 152.6, 149.9, 140.3, 137.4, 128.3, 128.2, 128.0, 126.9, 125.7, 125.3, 72.7, 52.4, 46.0, 33.8, 7.5, 1.8 | null | [(152.6, None, None), (149.9, None, None), (140.3, None, None), (137.4, None, None), (128.3, None, None), (128.2, None, None), (128.0, None, None), (126.9, None, None), (125.7, None, None), (125.3, None, None), (72.7, None, None), (52.4, None, None), (46.0, None, None), (33.8, None, None), (7.5, None, None), (1.8, None... | 21 | 16 | 16 |
10.1002_anie.201005399 | [Si](C[C@@]1(C)CC(=O)c2ccccc21)(C)(C)C | 11 | 11 | [0.11681558 0.55585942 0.22672716 0.64804693] | [0.2388782 0.55703126 0.88150191 0.65859376] | 1H NMR | 400 MHz | CDCl3 | 7.78-7.65 (m, 1H), 7.61 (ddd, J = 7.8 Hz, 7.2 Hz, 1.2 Hz, 1H), 7.50 (dt, J = 7.8 Hz, 0.8 Hz, 1H), 7.41-7.32 (m, 1H), 2.69 (d, J = 18.9 Hz, 1H), 2.56 (d, J = 18.9 Hz, 1H), 1.45 (s, 3H), 1.31 (d, J = 14.7 Hz, 1H), 1.11 (d, J = 14.7 Hz, 1H),-0.11 (s, 9H) | null | [('m', [], '1H', 7.78, 7.65), ('ddd', ['7.8Hz', '7.2Hz', '1.2Hz'], '1H', 7.61, 7.61), ('dt', ['7.8Hz', '0.8Hz'], '1H', 7.5, 7.5), ('m', [], '1H', 7.41, 7.32), ('d', ['18.9Hz'], '1H', 2.69, 2.69), ('d', ['18.9Hz'], '1H', 2.56, 2.56), ('s', [], '3H', 1.45, 1.45), ('d', ['14.7Hz'], '1H', 1.31, 1.31), ('d', ['14.7Hz'], '1H... | 20 | 8 | 20 |
10.1002_anie.201005399 | [Si](C[C@@]1(C)CC(=O)c2ccccc21)(C)(C)C | 11 | 11 | [0.11681558 0.55585942 0.22672716 0.64804693] | [0.2388782 0.55703126 0.88150191 0.65859376] | 13C NMR | 100 MHz | CDCl3 | 206.3, 165.2, 135.0, 134.9, 127.3, 123.9, 123.3, 52.5, 41.0, 32.3, 32.2, 0.2 | null | [(206.3, None, None), (165.2, None, None), (135.0, None, None), (134.9, None, None), (127.3, None, None), (123.9, None, None), (123.3, None, None), (52.5, None, None), (41.0, None, None), (32.3, None, None), (32.2, None, None), (0.2, None, None)] | 14 | 12 | 12 |
10.1002_anie.202300703 | c1(C#CCOc2cccc(C=O)c2Br)ccccc1 | 5 | 5 | [0.08305505 0.27929689 0.20021582 0.34023439] | [0.07566777 0.10976563 0.92182129 0.23593752] | 1H NMR | 400 MHz | CDCl3 | 10.43 (s, 1H), 7.60-7.55 (m, 1H), 7.42-7.37 (m, 4H), 7.35-7.27 (m, 3H), 5.05 (s, 2H) | null | [('s', [], '1H', 10.43, 10.43), ('m', [], '1H', 7.6, 7.55), ('m', [], '4H', 7.42, 7.37), ('m', [], '3H', 7.35, 7.27), ('s', [], '2H', 5.05, 5.05)] | 11 | 8 | 11 |
10.1002_anie.202300703 | c1(C#CCOc2cccc(C=O)c2Br)ccccc1 | 5 | 5 | [0.08305505 0.27929689 0.20021582 0.34023439] | [0.07566777 0.10976563 0.92182129 0.23593752] | 13C NMR | 100 MHz | CDCl3 | 192.0, 154.5, 134.9, 131.7, 128.9, 128.3, 128.1, 122.3, 121.8, 119.3, 117.8, 88.3, 82.63, 58.1 | null | [(192.0, None, None), (154.5, None, None), (134.9, None, None), (131.7, None, None), (128.9, None, None), (128.3, None, None), (128.1, None, None), (122.3, None, None), (121.8, None, None), (119.3, None, None), (117.8, None, None), (88.3, None, None), (82.63, None, None), (58.1, None, None)] | 16 | 14 | 14 |
10.1002_anie.202300703 | C(c1ccc(C#CCOc2cccc(C=O)c2Br)cc1)(OC)=O | 5 | 5 | [0.07704857 0.43945316 0.26179944 0.51992189] | [0.27781671 0.43125002 0.91961193 0.53437504] | 1H NMR | 400 MHz | CDCl3 | 10.42 (s, 1H), 7.96 (d, J = 8.4 Hz, 2H), 7.56 (dd, J1 = 7.2 Hz, J2 = 1.6 Hz, 1H), 7.47 (d, J = 8.4 Hz, 2H), 7.42-7.34 (m, 2H), 5.07 (s, 2H), 3.90 (s, 3H) | null | [('s', [], '1H', 10.42, 10.42), ('d', ['8.4Hz'], '2H', 7.96, 7.96), ('dd', "['7.2Hz', '1.6Hz']", '1H', 7.56, 7.56), ('d', ['8.4Hz'], '2H', 7.47, 7.47), ('m', [], '2H', 7.42, 7.34), ('s', [], '2H', 5.07, 5.07), ('s', [], '3H', 3.9, 3.9)] | 13 | 8 | 13 |
10.1002_anie.202300703 | C(c1ccc(C#CCOc2cccc(C=O)c2Br)cc1)(OC)=O | 5 | 5 | [0.07704857 0.43945316 0.26179944 0.51992189] | [0.27781671 0.43125002 0.91961193 0.53437504] | 13C NMR | 100 MHz | CDCl3 | 191.8, 166.1, 154.3, 134.80, 131.5, 130.0, 129.3, 128.1, 126.2, 122.3, 119.0, 117.7, 87.2, 85.5, 57.8, 52.1 | null | [(191.8, None, None), (166.1, None, None), (154.3, None, None), (134.8, None, None), (131.5, None, None), (130.0, None, None), (129.3, None, None), (128.1, None, None), (126.2, None, None), (122.3, None, None), (119.0, None, None), (117.7, None, None), (87.2, None, None), (85.5, None, None), (57.8, None, None), (52.1, ... | 18 | 16 | 16 |
10.1002_anie.202300703 | [C-]#[N+]c1ccc(C#CCOc2cccc(C=O)c2Br)cc1 | 5 | 5 | [0.07718665 0.62109375 0.23846395 0.70078131] | [0.25489544 0.61328125 0.92016427 0.71640631] | 1H NMR | 400 MHz | CDCl3 | 10.42 (s, 1H), 7.58 (dd, J1 = 12.8 Hz, J2 = 4.8 Hz, 3H), 7.50 (d, J = 8.3 Hz, 2H), 7.46-7.38 (m, 1H), 7.35 (dd, J = 8.0, 1.2 Hz, 1H), 5.09 (s, 2H) | null | [('s', [], '1H', 10.42, 10.42), ('dd', "['12.8Hz', '4.8Hz']", '3H', 7.58, 7.58), ('d', ['8.3Hz'], '2H', 7.5, 7.5), ('m', [], '1H', 7.46, 7.38), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.35, 7.35), ('s', [], '2H', 5.09, 5.09)] | 10 | 7 | 10 |
10.1002_anie.202300703 | [C-]#[N+]c1ccc(C#CCOc2cccc(C=O)c2Br)cc1 | 5 | 5 | [0.07718665 0.62109375 0.23846395 0.70078131] | [0.25489544 0.61328125 0.92016427 0.71640631] | 13C NMR | 100 MHz | CDCl3 | 191.7, 154.2, 134.8, 132.1, 131.9, 128.1, 126.5, 122.4, 119.0, 118.0, 117.7, 112.16, 9.93, 86.2, 57.7 | null | [(191.7, None, None), (154.2, None, None), (134.8, None, None), (132.1, None, None), (131.9, None, None), (128.1, None, None), (126.5, None, None), (122.4, None, None), (119.0, None, None), (118.0, None, None), (117.7, None, None), (112.16, None, None), (9.93, None, None), (86.2, None, None), (57.7, None, None)] | 17 | 15 | 15 |
10.1002_anie.202300703 | O(c1ccc(C#CCOc2cccc(C=O)c2Br)cc1)C | 5 | 5 | [0.07677241 0.80625006 0.24578219 0.88437506] | [0.26290409 0.79335939 0.92126895 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 10.43 (s, 1H), 7.58-7.54 (m, 1H), 7.42-7.34 (m, 4H), 6.82 (d, J = 8.8 Hz, 2H), 5.04 (s, 2H), 3.79 (s, 3H) | null | [('s', [], '1H', 10.43, 10.43), ('m', [], '1H', 7.58, 7.54), ('m', [], '4H', 7.42, 7.34), ('d', ['8.8Hz'], '2H', 6.82, 6.82), ('s', [], '2H', 5.04, 5.04), ('s', [], '3H', 3.79, 3.79)] | 13 | 8 | 13 |
10.1002_anie.202300703 | O(c1ccc(C#CCOc2cccc(C=O)c2Br)cc1)C | 5 | 5 | [0.07677241 0.80625006 0.24578219 0.88437506] | [0.26290409 0.79335939 0.92126895 0.89687501] | 13C NMR | 100 MHz | CDCl3 | 192.1, 160.0, 154.6, 134.8, 133.3, 128.1, 122.2, 119.3, 117.8, 113.9, 113.8, 88.3, 81.3, 58.2, 55.2 | null | [(192.1, None, None), (160.0, None, None), (154.6, None, None), (134.8, None, None), (133.3, None, None), (128.1, None, None), (122.2, None, None), (119.3, None, None), (117.8, None, None), (113.9, None, None), (113.8, None, None), (88.3, None, None), (81.3, None, None), (58.2, None, None), (55.2, None, None)] | 17 | 15 | 15 |
10.1002_anie.202300703 | O=Cc1cccc(OCC#Cc2ccsc2)c1Br | 6 | 6 | [0.07704857 0.22597658 0.2134715 0.29746096] | [0.22755564 0.22226563 0.92237353 0.30351564] | 1H NMR | 400 MHz | CDCl3 | 10.43 (s, 1H), 7.56 (dd, J1 = 7.2 Hz, J2 = 2.0 Hz, 1H), 7.47 (d, J = 2.8 Hz, 1H), 7.41-7.34 (m, 2H), 7.25 (dd, J1 = 4.8 Hz, J2 = 2.8 Hz, 1H), 7.08 (d, J = 4.8 Hz, 1H), 5.03 (s, 2H) | null | [('s', [], '1H', 10.43, 10.43), ('dd', "['7.2Hz', '2.0Hz']", '1H', 7.56, 7.56), ('d', ['2.8Hz'], '1H', 7.47, 7.47), ('m', [], '2H', 7.41, 7.34), ('dd', "['4.8Hz', '2.8Hz']", '1H', 7.25, 7.25), ('d', ['4.8Hz'], '1H', 7.08, 7.08), ('s', [], '2H', 5.03, 5.03)] | 9 | 8 | 9 |
10.1002_anie.202300703 | O=Cc1cccc(OCC#Cc2ccsc2)c1Br | 6 | 6 | [0.07704857 0.22597658 0.2134715 0.29746096] | [0.22755564 0.22226563 0.92237353 0.30351564] | 13C NMR | 100 MHz | CDCl3 | 192.0, 154.5, 134.8, 129.9, 129.7, 128.1, 125.5, 122.2, 120.8, 119.2, 117.8, 83.4, 82.3, 58.0 | null | [(192.0, None, None), (154.5, None, None), (134.8, None, None), (129.9, None, None), (129.7, None, None), (128.1, None, None), (125.5, None, None), (122.2, None, None), (120.8, None, None), (119.2, None, None), (117.8, None, None), (83.4, None, None), (82.3, None, None), (58.0, None, None)] | 14 | 14 | 14 |
10.1002_anie.202300703 | [Si](C#CCOc1cccc(C=O)c1Br)(C)(C)C | 6 | 6 | [0.08353833 0.41171877 0.20808637 0.47265629] | [0.22203245 0.40234379 0.92016427 0.48359379] | 1H NMR | 400 MHz | CDCl3 | 10.27 (s, 1H), 7.41 (d, J = 7.6 Hz, 1H), 7.26-7.22 (m, 1H), 7.19 (d, J = 8.0 Hz, 1H), 4.69 (s, 2H), 0.03 (s, 9H) | null | [('s', [], '1H', 10.27, 10.27), ('d', ['7.6Hz'], '1H', 7.41, 7.41), ('m', [], '1H', 7.26, 7.22), ('d', ['8.0Hz'], '1H', 7.19, 7.19), ('s', [], '2H', 4.69, 4.69), ('s', [], '9H', 0.03, 0.03)] | 15 | 6 | 15 |
10.1002_anie.202300703 | [Si](C#CCOc1cccc(C=O)c1Br)(C)(C)C | 6 | 6 | [0.08353833 0.41171877 0.20808637 0.47265629] | [0.22203245 0.40234379 0.92016427 0.48359379] | 13C NMR | 100 MHz | CDCl3 | 191.8, 154.4, 134.7, 127.9, 122.2, 119.5, 117.7, 98.7, 94.1, 58.0,-0.5 | null | [(191.8, None, None), (154.4, None, None), (134.7, None, None), (127.9, None, None), (122.2, None, None), (119.5, None, None), (117.7, None, None), (98.7, None, None), (94.1, None, None), (58.0, None, None), (-0.5, None, None)] | 13 | 11 | 11 |
10.1002_anie.202300703 | CC#CCOc1cccc(C=O)c1Br | 6 | 6 | [0.07829129 0.56093751 0.19510687 0.62031254] | [0.07622009 0.56015627 0.92126895 0.68750007] | 1H NMR | 400 MHz | CDCl3 | 10.44 (s, 1H), 7.56 (dd, J1 = 8.0, J2 = 1.2 Hz, 1H), 7.39 (d, J = 8.0 Hz, 1H), 7.30 (dd, J1 = 8.0, J2 = 1.2 Hz, 1H), 4.80 (q, J = 2.4 Hz, 2H), 1.86 (t, J = 2.4 Hz, 3H) | null | [('s', [], '1H', 10.44, 10.44), ('dd', "['8.0Hz', '1.2Hz']", '1H', 7.56, 7.56), ('d', ['8.0Hz'], '1H', 7.39, 7.39), ('dd', "['8.0Hz', '1.2Hz']", '1H', 7.3, 7.3), ('q', ['2.4Hz'], '2H', 4.8, 4.8), ('t', ['2.4Hz'], '3H', 1.86, 1.86)] | 9 | 6 | 9 |
10.1002_anie.202300703 | CC#CCOc1cccc(C=O)c1Br | 6 | 6 | [0.07829129 0.56093751 0.19510687 0.62031254] | [0.07622009 0.56015627 0.92126895 0.68750007] | 13C NMR | 100 MHz | CDCl3 | 192.1, 154.5, 134.8, 128.1, 121.9, 119.0, 117.6, 85.0, 72.9, 57.8, 3.6 | null | [(192.1, None, None), (154.5, None, None), (134.8, None, None), (128.1, None, None), (121.9, None, None), (119.0, None, None), (117.6, None, None), (85.0, None, None), (72.9, None, None), (57.8, None, None), (3.6, None, None)] | 11 | 11 | 11 |
10.1002_anie.202300703 | c1(C#CC(C)Oc2cccc(C=O)c2Br)ccccc1 | 6 | 6 | [0.08050057 0.72109376 0.1962115 0.78203128] | [0.07456314 0.71640631 0.92126895 0.88984379] | 1H NMR | 400 MHz | CDCl3 | 10.42 (s, 1H), 7.55 (dd, J = 7.6, 1.2 Hz, 1H), 7.45 (dd, J = 8.0, 1.6 Hz, 1H), 7.38-7.34 (m, 3H), 7.32-7.24 (m, 3H), 5.11 (d, J = 6.4 Hz, 1H), 1.84 (d, J = 6.4 Hz, 3H) | null | [('s', [], '1H', 10.42, 10.42), ('dd', ['7.6Hz', '1.2Hz'], '1H', 7.55, 7.55), ('dd', ['8.0Hz', '1.6Hz'], '1H', 7.45, 7.45), ('m', [], '3H', 7.38, 7.34), ('m', [], '3H', 7.32, 7.24), ('d', ['6.4Hz'], '1H', 5.11, 5.11), ('d', ['6.4Hz'], '3H', 1.84, 1.84)] | 13 | 9 | 13 |
10.1002_anie.202300703 | c1(C#CC(C)Oc2cccc(C=O)c2Br)ccccc1 | 6 | 6 | [0.08050057 0.72109376 0.1962115 0.78203128] | [0.07456314 0.71640631 0.92126895 0.88984379] | 13C NMR | 101 MHz | CDCl3 | 192.1, 154.5, 134.7, 131.6, 128.7, 128.2, 128.0, 122.3, 121.8, 121.1, 118.4, 86.9, 86.7, 66.4, 22.2 | null | [(192.1, None, None), (154.5, None, None), (134.7, None, None), (131.6, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (122.3, None, None), (121.8, None, None), (121.1, None, None), (118.4, None, None), (86.9, None, None), (86.7, None, None), (66.4, None, None), (22.2, None, None)] | 17 | 15 | 15 |
10.1002_anie.202300703 | Cc1ccc(S(=O)(=O)N(CC#Cc2ccc(OC)cc2)c2cccc(C=O)c2Br)cc1 | 7 | 7 | [0.07649625 0.11015625 0.24357291 0.18847658] | [0.07401082 0.10917969 0.92237353 0.28164064] | 1H NMR | 500 MHz | CDCl3 | 10.41 (s, 1H), 7.92 (dd, J = 7.6, 1.9 Hz, 1H), 7.76 (d, J = 8.3 Hz, 2H), 7.42 (dd, J = 7.8, 1.9 Hz, 1H), 7.36 (t, J = 7.7 Hz, 1H), 7.30 (d, J = 8.1 Hz, 2H), 7.15-7.03 (m, 2H), 6.86-6.73 (m, 2H), 5.01 (d, J = 18.1 Hz, 1H), 4.35 (d, J = 18.1 Hz, 1H), 3.79 (s, 3H), 2.43 (s, 3H) | null | [('s', [], '1H', 10.41, 10.41), ('dd', ['7.6Hz', '1.9Hz'], '1H', 7.92, 7.92), ('d', ['8.3Hz'], '2H', 7.76, 7.76), ('dd', ['7.8Hz', '1.9Hz'], '1H', 7.42, 7.42), ('t', ['7.7Hz'], '1H', 7.36, 7.36), ('d', ['8.1Hz'], '2H', 7.3, 7.3), ('m', [], '2H', 7.15, 7.03), ('m', [], '2H', 6.86, 6.73), ('d', ['18.1Hz'], '1H', 5.01, 5.... | 20 | 11 | 20 |
10.1002_anie.202300703 | Cc1ccc(S(=O)(=O)N(CC#Cc2ccc(OC)cc2)c2cccc(C=O)c2Br)cc1 | 7 | 7 | [0.07649625 0.11015625 0.24357291 0.18847658] | [0.07401082 0.10917969 0.92237353 0.28164064] | 13C NMR | 126 MHz | CDCl3 | 191.7, 159.9, 144.2, 139.0, 137.3, 136.7, 135.5, 133.0, 131.4, 130.1, 129.7, 128.2, 127.9, 114.0, 113.9, 86.2, 81.2, 55.3, 41.4, 21.7 | null | [(191.7, None, None), (159.9, None, None), (144.2, None, None), (139.0, None, None), (137.3, None, None), (136.7, None, None), (135.5, None, None), (133.0, None, None), (131.4, None, None), (130.1, None, None), (129.7, None, None), (128.2, None, None), (127.9, None, None), (114.0, None, None), (113.9, None, None), (86.... | 24 | 20 | 20 |
10.1002_anie.202300703 | [2H]C(=O)c1cccc(OCC#Cc2ccccc2)c1Br | 7 | 7 | [0.07649625 0.31347656 0.19496879 0.37558596] | [0.07898169 0.3121094 0.92126895 0.43867188] | 1H NMR | 500 MHz | CDCl3 | 7.59 (dd, J = 6.3, 2.9 Hz, 1H), 7.41 (m, 4H), 7.32 (m, 3H), 5.07 (s, 2H) | null | [('dd', ['6.3Hz', '2.9Hz'], '1H', 7.59, 7.59), ('m', [], '4H', 7.41, 7.41), ('m', [], '3H', 7.32, 7.32), ('s', [], '2H', 5.07, 5.07)] | 11 | 8 | 10 |
10.1002_anie.202300703 | [2H]C(=O)c1cccc(OCC#Cc2ccccc2)c1Br | 7 | 7 | [0.07649625 0.31347656 0.19496879 0.37558596] | [0.07898169 0.3121094 0.92126895 0.43867188] | 13C NMR | 126 MHz | CDCl3 | 191.8, 154.6, 134.9, 131.8, 129.0, 128.4, 128.2, 122.4, 121.8, 119.4, 117.9, 88.3, 82.7, 58.2 | null | [(191.8, None, None), (154.6, None, None), (134.9, None, None), (131.8, None, None), (129.0, None, None), (128.4, None, None), (128.2, None, None), (122.4, None, None), (121.8, None, None), (119.4, None, None), (117.9, None, None), (88.3, None, None), (82.7, None, None), (58.2, None, None)] | 16 | 14 | 14 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccccc4)c32)ccccc1 | 7 | 7 | [0.07994825 0.69609378 0.16196769 0.73750004] | [0.07732473 0.69609378 0.92126895 0.84609376] | 1H NMR | 400 MHz | CDCl3 | 7.47-7.38 (m, 5H), 7.27 (t, J = 7.6 Hz, 2H), 7.23-7.19 (m, 1H), 7.16-7.12 (m, 1H), 6.90-6.88 (m, 3H), 6.78 (d, J = 7.6 Hz, 1H), 6.18 (t, J = 2.8 Hz, 1H), 5.36 (d, J = 2.8 Hz, 2H) | null | [('m', [], '5H', 7.47, 7.38), ('t', ['7.6Hz'], '2H', 7.27, 7.27), ('m', [], '1H', 7.23, 7.19), ('m', [], '1H', 7.16, 7.12), ('m', [], '3H', 6.9, 6.88), ('d', ['7.6Hz'], '1H', 6.78, 6.78), ('t', ['2.8Hz'], '1H', 6.18, 6.18), ('d', ['2.8Hz'], '2H', 5.36, 5.36)] | 16 | 11 | 16 |
10.1002_anie.202300703 | c1(/C=C2\COc3cccc(-c4ccccc4)c32)ccccc1 | 7 | 7 | [0.07994825 0.69609378 0.16196769 0.73750004] | [0.07732473 0.69609378 0.92126895 0.84609376] | 13C NMR | 100 MHz | CDCl3 | 162.9, 139.9, 138.7, 137.1, 136.4, 129.6, 128.8, 128.5, 128.4, 128.0, 127.6, 126.5, 123.3, 123.1, 120.4, 109.4, 74.3, 74.3 | null | [(162.9, None, None), (139.9, None, None), (138.7, None, None), (137.1, None, None), (136.4, None, None), (129.6, None, None), (128.8, None, None), (128.5, None, None), (128.4, None, None), (128.0, None, None), (127.6, None, None), (126.5, None, None), (123.3, None, None), (123.1, None, None), (120.4, None, None), (109... | 21 | 17 | 18 |
10.1002_anie.202300703 | COC(=O)c1ccc(/C=C2\COc3cccc(-c4ccccc4)c32)cc1 | 8 | 7 | [0.07815321 0.11269532 0.23915434 0.1654297 ] | [0.07566777 0.85390626 0.68819009 0.86796878] | 1H NMR | 400 MHz | CDCl3 | 7.94 (d, J = 8.4 Hz, 2H), 7.49-7.41 (m, 5H), 7.26 (d, J = 8.0 Hz, 1H), 6.94-6.92 (m, 3H), 6.81 (d, J = 7.6 Hz, 1H), 6.19 (t, J = 2.8 Hz, 1H), 5.38 (d, J = 2.8 Hz, 2H), 3.89 (s, 3H) | null | [('d', ['8.4Hz'], '2H', 7.94, 7.94), ('m', [], '5H', 7.49, 7.41), ('d', ['8.0Hz'], '1H', 7.26, 7.26), ('m', [], '3H', 6.94, 6.92), ('d', ['7.6Hz'], '1H', 6.81, 6.81), ('t', ['2.8Hz'], '1H', 6.19, 6.19), ('d', ['2.8Hz'], '2H', 5.38, 5.38), ('s', [], '3H', 3.89, 3.89)] | 18 | 11 | 18 |
10.1002_anie.202300703 | COC(=O)c1ccc(/C=C2\COc3cccc(-c4ccccc4)c32)cc1 | 8 | 7 | [0.07815321 0.11269532 0.23915434 0.1654297 ] | [0.07566777 0.85390626 0.68819009 0.86796878] | 13C NMR | 100 MHz | CDCl3 | 166.7, 163.3, 141.6, 139.7, 139.3, 139.1, 130.3, 129.7, 128.8, 128.6, 127.8, 127.6, 123.3, 122.9, 119.3, 109.6, 74.3, 52.0 | null | [(166.7, None, None), (163.3, None, None), (141.6, None, None), (139.7, None, None), (139.3, None, None), (139.1, None, None), (130.3, None, None), (129.7, None, None), (128.8, None, None), (128.6, None, None), (127.8, None, None), (127.6, None, None), (123.3, None, None), (122.9, None, None), (119.3, None, None), (109... | 23 | 19 | 18 |
10.1002_anie.202300703 | [C-]#[N+]c1ccc(/C=C2\COc3cccc(-c4ccccc4)c32)cc1 | 8 | 8 | [0.08250273 0.3355469 0.2167854 0.38789063] | [0.07345849 0.33515626 0.92237353 0.50546877] | 1H NMR | 400 MHz | CDCl3 | 7.55 (d, J = 8.4 Hz, 2H), 7.50-7.42 (m, 5H), 7.29 (d, J = 8.0 Hz, 1H), 6.95-6.93 (m, 3H), 6.83 (d, J = 7.6 Hz, 1H), 6.14 (t, J = 2.8 Hz, 1H), 5.36 (d, J = 2.8 Hz, 2H) | null | [('d', ['8.4Hz'], '2H', 7.55, 7.55), ('m', [], '5H', 7.5, 7.42), ('d', ['8.0Hz'], '1H', 7.29, 7.29), ('m', [], '3H', 6.95, 6.93), ('d', ['7.6Hz'], '1H', 6.83, 6.83), ('t', ['2.8Hz'], '1H', 6.14, 6.14), ('d', ['2.8Hz'], '2H', 5.36, 5.36)] | 15 | 10 | 15 |
10.1002_anie.202300703 | [C-]#[N+]c1ccc(/C=C2\COc3cccc(-c4ccccc4)c32)cc1 | 8 | 8 | [0.08250273 0.3355469 0.2167854 0.38789063] | [0.07345849 0.33515626 0.92237353 0.50546877] | 13C NMR | 100 MHz | CDCl3 | 163.5, 141.5, 140.7, 139.5, 139.3, 132.2, 130.8, 128.7, 128.6, 128.3, 127.9, 123.4, 122.6, 118.9, 118.4, 109.7, 109.3, 74.1 | null | [(163.5, None, None), (141.5, None, None), (140.7, None, None), (139.5, None, None), (139.3, None, None), (132.2, None, None), (130.8, None, None), (128.7, None, None), (128.6, None, None), (128.3, None, None), (127.9, None, None), (123.4, None, None), (122.6, None, None), (118.9, None, None), (118.4, None, None), (109... | 22 | 18 | 18 |
10.1002_anie.202300703 | c1(-c2cccc3c2/C(=C/c2ccc(OC)cc2)CO3)ccccc1 | 8 | 8 | [0.08091481 0.53828129 0.22368939 0.59140627] | [0.07622009 0.51562504 0.65946949 0.53046879] | 1H NMR | 400 MHz | CDCl3 | 7.48-7.38 (m, 5H), 7.21 (d, J = 8.0 Hz, 1H), 6.89 (d, J = 8.0 Hz, 1H), 6.86-6.81 (m, 4H), 6.78 (d, J = 7.6 Hz, 1H), 6.13 (d, J = 2.8 Hz, 1H), 5.36 (d, J = 2.8 Hz, 2H), 3.78 (s, 3H) | null | [('m', [], '5H', 7.48, 7.38), ('d', ['8.0Hz'], '1H', 7.21, 7.21), ('d', ['8.0Hz'], '1H', 6.89, 6.89), ('m', [], '4H', 6.86, 6.81), ('d', ['7.6Hz'], '1H', 6.78, 6.78), ('d', ['2.8Hz'], '1H', 6.13, 6.13), ('d', ['2.8Hz'], '2H', 5.36, 5.36), ('s', [], '3H', 3.78, 3.78)] | 18 | 11 | 18 |
10.1002_anie.202300703 | c1(-c2cccc3c2/C(=C/c2ccc(OC)cc2)CO3)ccccc1 | 8 | 8 | [0.08091481 0.53828129 0.22368939 0.59140627] | [0.07622009 0.51562504 0.65946949 0.53046879] | 13C NMR | 100 MHz | CDCl3 | 162.6, 158.2, 140.0, 138.4, 134.0, 130.0, 129.4, 129.1, 128.9, 128.5, 127.5, 123.6, 123.1, 120.0, 113.9, 109.2, 74.3, 55.2 | null | [(162.6, None, None), (158.2, None, None), (140.0, None, None), (138.4, None, None), (134.0, None, None), (130.0, None, None), (129.4, None, None), (129.1, None, None), (128.9, None, None), (128.5, None, None), (127.5, None, None), (123.6, None, None), (123.1, None, None), (120.0, None, None), (113.9, None, None), (109... | 22 | 18 | 18 |
10.1002_anie.202300703 | c1(-c2cccc3c2/C(=C/c2ccsc2)CO3)ccccc1 | 8 | 8 | [0.08036249 0.74453126 0.18198928 0.79375003] | [0.07622009 0.71875007 0.66720199 0.73281251] | 1H NMR | 400 MHz | CDCl3 | 7.46-7.39 (m, 5H), 7.26-7.20 (m, 2H), 6.92-6.90 (m, 1H), 6.80-6.77 (m, 3H), 6.21 (q, J = 3.2 Hz, 1H), 5.33 (d, J = 3.2 Hz, 2H) | null | [('m', [], '5H', 7.46, 7.39), ('m', [], '2H', 7.26, 7.2), ('m', [], '1H', 6.92, 6.9), ('m', [], '3H', 6.8, 6.77), ('q', ['3.2Hz'], '1H', 6.21, 6.21), ('d', ['3.2Hz'], '2H', 5.33, 5.33)] | 14 | 11 | 14 |
10.1002_anie.202300703 | c1(-c2cccc3c2/C(=C/c2ccsc2)CO3)ccccc1 | 8 | 8 | [0.08036249 0.74453126 0.18198928 0.79375003] | [0.07622009 0.71875007 0.66720199 0.73281251] | 13C NMR | 100 MHz | CDCl3 | 163.3, 139.9, 138.8, 138.6, 135.4, 129.4, 128.8, 128.5, 128.2, 127.6, 125.5, 123.2, 123.0, 122.0, 113.8, 109.3, 74.7 | null | [(163.3, None, None), (139.9, None, None), (138.8, None, None), (138.6, None, None), (135.4, None, None), (129.4, None, None), (128.8, None, None), (128.5, None, None), (128.2, None, None), (127.6, None, None), (125.5, None, None), (123.2, None, None), (123.0, None, None), (122.0, None, None), (113.8, None, None), (109... | 19 | 17 | 17 |
10.1002_anie.202300703 | C[Si](C)(C)C=C1c2c(cccc2-c2ccccc2)OC1 | 9 | 9 | [0.08533336 0.14414063 0.17536145 0.18593751] | [0.07566777 0.1100586 0.75943934 0.1241211 ] | 1H NMR | 400 MHz | CDCl3 | 7.41-7.35 (m, 5H), 7.20 (d, J = 7.6 Hz, 1 H), 6.86 (d, J = 8.0 Hz, 1H), 6.73 (d, J = 7.5 Hz, 1H), 5.29 (t, J = 3.2 Hz, 1H), 5.06 (d, J = 3.2 Hz, 2H),-0.00 (s, 9H) | null | [('m', [], '5H', 7.41, 7.35), ('d', ['7.6Hz'], '1H', 7.2, 7.2), ('d', ['8.0Hz'], '1H', 6.86, 6.86), ('d', ['7.5Hz'], '1H', 6.73, 6.73), ('t', ['3.2Hz'], '1H', 5.29, 5.29), ('d', ['3.2Hz'], '2H', 5.06, 5.06), ('s', [], '9H', -0.0, -0.0)] | 20 | 9 | 20 |
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