Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.5b01247 | c1(/C=C(\C)c2cc(Cl)cc(/C(C)=C/c3ccccc3)c2-c2cn(CCCCCCCC)nn2)ccccc1 | 10 | 10 | [0.15271634 0.65234375 0.33001091 0.76171882] | [0.14857395 0.78828129 0.84946742 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 7.33 (s, 1H), 7.24-7.18 (m, 6H), 7.15-7.12 (m, 6H), 6.31 (s, 2H), 4.24 (t, J = 6.8 Hz, 2H), 1.8 (s, 6H), 1.70 (t, J = 6.4 Hz, 2H), 1.18-1.07 (m, 10H), 0.78 (t, J = 6.8 Hz, 3H) | null | [('s', [], '1H', 7.33, 7.33), ('m', [], '6H', 7.24, 7.18), ('m', [], '6H', 7.15, 7.12), ('s', [], '2H', 6.31, 6.31), ('t', ['6.8Hz'], '2H', 4.24, 4.24), ('s', [], '6H', 1.8, 1.8), ('t', ['6.4Hz'], '2H', 1.7, 1.7), ('m', [], '10H', 1.18, 1.07), ('t', ['6.8Hz'], '3H', 0.78, 0.78)] | 38 | 15 | 38 |
10.1021_acs.orglett.5b01247 | c1(/C=C(\C)c2cc(Cl)cc(/C(C)=C/c3ccccc3)c2-c2cn(CCCCCCCC)nn2)ccccc1 | 10 | 10 | [0.15271634 0.65234375 0.33001091 0.76171882] | [0.14857395 0.78828129 0.84946742 0.88671882] | 13C NMR | 100 MHz | CDCl3 | 147.4, 143.5, 137.1, 136.5, 132.8, 130.4, 130.0, 129.5, 128.9, 127.7, 127.6, 127.3, 127.1, 126.2, 125.8, 125.6, 124.6, 123.0, 122.1, 89.6, 49.2, 30.6, 29.5, 27.9, 27.8, 25.3, 21.5, 18.9, 13.0 | null | [(147.4, None, None), (143.5, None, None), (137.1, None, None), (136.5, None, None), (132.8, None, None), (130.4, None, None), (130.0, None, None), (129.5, None, None), (128.9, None, None), (127.7, None, None), (127.6, None, None), (127.3, None, None), (127.1, None, None), (126.2, None, None), (125.8, None, None), (125... | 34 | 21 | 29 |
10.1021_acs.orglett.5b01247 | c1(Cn2cc(-c3c(/C(=C/c4ccccc4)c4ccccc4)cc(C)cc3/C(=C/c3ccccc3)c3ccccc3)nn2)ccccc1 | 14 | 14 | [0.15271634 0.51328127 0.34133345 0.62343751] | [0.14802163 0.67578132 0.85057205 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.22 (s, 2H), 7.07-7.01 (m, 11H), 6.98-6.92 (m, 8H), 6.87-6.85 (m, 2H), 6.80-6.78 (m, 4H), 6.56 (s, 2H), 6.18 (s, 1H), 5.04 (s, 2H), 2.41 (s, 3H) | null | [('s', [], '2H', 7.22, 7.22), ('m', [], '11H', 7.07, 7.01), ('m', [], '8H', 6.98, 6.92), ('m', [], '2H', 6.87, 6.85), ('m', [], '4H', 6.8, 6.78), ('s', [], '2H', 6.56, 6.56), ('s', [], '1H', 6.18, 6.18), ('s', [], '2H', 5.04, 5.04), ('s', [], '3H', 2.41, 2.41)] | 35 | 14 | 35 |
10.1021_acs.orglett.5b01247 | c1(Cn2cc(-c3c(/C(=C/c4ccccc4)c4ccccc4)cc(C)cc3/C(=C/c3ccccc3)c3ccccc3)nn2)ccccc1 | 14 | 14 | [0.15271634 0.51328127 0.34133345 0.62343751] | [0.14802163 0.67578132 0.85057205 0.88593754] | 13C NMR | 100 MHz | CDCl3 | 145.9, 142.2, 140.6, 137.9, 137.2, 134.5, 130.9, 130.3, 129.7, 129.6, 129.4, 129.3, 128.7, 128.2, 128.1, 128.0, 127.8, 127.7, 127.6, 127.4, 126.6, 122.9, 53.3, 21.2 | null | [(145.9, None, None), (142.2, None, None), (140.6, None, None), (137.9, None, None), (137.2, None, None), (134.5, None, None), (130.9, None, None), (130.3, None, None), (129.7, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (128.7, None, None), (128.2, None, None), (128.1, None, None), (128... | 44 | 22 | 24 |
10.1021_acs.orglett.5b01247 | C(c1ccccc1)n1cc(-c2c(C(=Cc3ccccc3)c3ccccc3)cc(Cl)cc2C(=Cc2ccccc2)c2ccccc2)nn1 | 15 | 15 | [0.15271634 0.56953129 0.34160962 0.67890629] | [0.14802163 0.72812506 0.85278131 0.88593754] | 1H NMR | 400 MHz | CDCl3 | 7.43 (s, 2H), 7.19-7.05 (m, 11H), 6.99-6.89 (m, 10H), 6.78 (d, J = 7.2 Hz, 4H), 6.59 (s, 2H), 6.19 (s, 1H), 5.04 (s, 2H) | null | [('s', [], '2H', 7.43, 7.43), ('m', [], '11H', 7.19, 7.05), ('m', [], '10H', 6.99, 6.89), ('d', ['7.2Hz'], '4H', 6.78, 6.78), ('s', [], '2H', 6.59, 6.59), ('s', [], '1H', 6.19, 6.19), ('s', [], '2H', 5.04, 5.04)] | 32 | 13 | 32 |
10.1021_acs.orglett.5b01247 | c1(CCn2n[n+]3c(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)c4ccccc4c3c2[O-])ccccc1 | 20 | 20 | [0.15313058 0.59296879 0.40705947 0.72734378] | [0.14691699 0.73203131 0.85057205 0.88671882] | 1H NMR | 400 MHz | CDCl3 | 8.91 (d, J = 8.0 Hz, 1H), 7.68 (t, J = 7.2 Hz, 1H), 7.49-7.37 (m, 5H), 7.22-7.20 (m, 6H), 7.04 (d, J = 8.0 Hz, 2H), 6.98 (d, J = 8.0 Hz, 2H), 4.48 (t, J = 7.2 Hz, 2H), 3.18 (t, J = 7.2 Hz, 2H) | null | [('d', ['8.0Hz'], '1H', 8.91, 8.91), ('t', ['7.2Hz'], '1H', 7.68, 7.68), ('m', [], '5H', 7.49, 7.37), ('m', [], '6H', 7.22, 7.2), ('d', ['8.0Hz'], '2H', 7.04, 7.04), ('d', ['8.0Hz'], '2H', 6.98, 6.98), ('t', ['7.2Hz'], '2H', 4.48, 4.48), ('t', ['7.2Hz'], '2H', 3.18, 3.18)] | 21 | 13 | 21 |
10.1021_acs.orglett.5b01247 | c1(CCn2n[n+]3c(-c4ccc(Br)cc4)c(-c4ccc(Br)cc4)c4ccccc4c3c2[O-])ccccc1 | 20 | 20 | [0.15313058 0.59296879 0.40705947 0.72734378] | [0.14691699 0.73203131 0.85057205 0.88671882] | 13C NMR | 100 MHz | CDCl3 | 139.1, 137.7, 133.4, 132.5, 132.2, 131.8, 131.7, 130.9, 129.8, 128.9, 128.6, 126.8, 126.6, 126.2 ,123.7, 122.5, 121.7, 45.8, 34.9 | null | [(139.1, None, None), (137.7, None, None), (133.4, None, None), (132.5, None, None), (132.2, None, None), (131.8, None, None), (131.7, None, None), (130.9, None, None), (129.8, None, None), (128.9, None, None), (128.6, None, None), (126.8, None, None), (126.6, None, None), (126.2, None, None), (123.7, None, None), (122... | 30 | 24 | 19 |
10.1002_chem.201701501 | CC(C)(C)C1CCC(=Cc2ccccc2I)CC1 | 2 | 2 | [0.1201295 0.4246094 0.20739597 0.53476565] | [0.29411015 0.42109376 0.90359469 0.54765628] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 1 and 7.9 Hz, 1H), 7.30 (dt, J = 1 and 7.4 Hz, 1H), 7.19 (dd, J = 1.7 and 7.7 Hz, 1H), 6.90 (dt, J = 1.7 and 7.5 Hz, 1H), 6.07 (bs, 1H), 2.64-2.59 (m, 1H), 2.51-2.43 (m, 1H), 2.24-2.18 (m, 1H), 1.98-1.92 (m, 1H), 1.85-1.76 (m, 2H), 1.27-1.19 (m, 2H), 1.12-1.02 (m, 1H), 0.88 (s, 9H) | null | [('dd', ['1Hz', '7.9Hz'], '1H', 7.85, 7.85), ('dt', ['1Hz', '7.4Hz'], '1H', 7.3, 7.3), ('dd', ['1.7Hz', '7.7Hz'], '1H', 7.19, 7.19), ('dt', ['1.7Hz', '7.5Hz'], '1H', 6.9, 6.9), ('brs', [], '1H', 6.07, 6.07), ('m', [], '1H', 2.64, 2.59), ('m', [], '1H', 2.51, 2.43), ('m', [], '1H', 2.24, 2.18), ('m', [], '1H', 1.98, 1.9... | 23 | 9 | 23 |
10.1002_chem.201701501 | CC(C)(C)C1CCC(=Cc2ccccc2I)CC1 | 2 | 2 | [0.1201295 0.4246094 0.20739597 0.53476565] | [0.29411015 0.42109376 0.90359469 0.54765628] | 13C NMR | 100 MHz | CDCl3 | 143.1(Cq), 142.2 (Cq), 138.9 (CH), 130.2 (CH), 127.8 (CH), 127.7 (CH), 125.8 (CH), 101.1(C), 48.4 (CH), 37.1 (CH2), 32.6 (Cq), 29.6 (CH2), 29.4 (CH2), 28.6 (CH2), 27.8 (3xCH3) | null | [(143.1, None, None), (142.2, None, None), (138.9, None, None), (130.2, None, None), (127.8, None, None), (127.7, None, None), (125.8, None, None), (101.1, None, None), (48.4, None, None), (37.1, None, None), (32.6, None, None), (29.6, None, None), (29.4, None, None), (28.6, None, None), (27.8, None, None)] | 17 | 13 | 15 |
10.1002_chem.201701501 | CC(C)(C)[Si](C)(C)OC1CCC(=Cc2c(I)cccc2)CC1 | 3 | 3 | [0.10300759 0.34375004 0.24909611 0.44648438] | [0.0905804 0.34257815 0.90359469 0.53632817] | 1H NMR | 400 MHz | CDCl3 | 7.85 (dd, J = 1 and 7.8 Hz, 1H), 7.28 (dt, J = 1 and 7.8 Hz,1H), 7.17 (dd, J = 1.5 Hz and 7.5 Hz, 1H), 6.89 (dt, J =1.3 and 7.5 Hz, 1H), 6.09 (s, 1H), 3.92 (m, 1H), 2.57-2.51 (m, 1H), 2.47-2.40 (m, 1H), 2.23-2.18 (m, 1H), 2.06-2.00 (m, 1H), 1.88-1.81 (m, 1H), 1.73-1.63 (m, 2H), 1.55-1.48 (m, 1H), 0.90 (s, 9H), 0.06 (s,... | null | [('dd', ['1Hz', '7.8Hz'], '1H', 7.85, 7.85), ('dt', ['1Hz', '7.8Hz'], '1H', 7.28, 7.28), ('dd', ['1.5Hz', '7.5Hz'], '1H', 7.17, 7.17), ('dt', ['1.3Hz', '7.5Hz'], '1H', 6.89, 6.89), ('s', [], '1H', 6.09, 6.09), ('m', [], '1H', 3.92, 3.92), ('m', [], '1H', 2.57, 2.51), ('m', [], '1H', 2.47, 2.4), ('m', [], '1H', 2.23, 2.... | 29 | 10 | 29 |
10.1002_chem.201701501 | CC(C)(C)[Si](C)(C)OC1CCC(=Cc2c(I)cccc2)CC1 | 3 | 3 | [0.10300759 0.34375004 0.24909611 0.44648438] | [0.0905804 0.34257815 0.90359469 0.53632817] | 13C NMR | 100 MHz | CDCl3 | 142.8 (Cq), 142.2 (Cq), 138.9 (CH), 130.2 (CH), 128.0 (CH), 127.8 (CH), 126.6 (CH), 101.0 (Cq), 69.4 (CH), 36.6 (CH2), 35.8 (CH2), 33.0 (CH2), 26.0 (3xCH3), 25.6 (CH2), 18.3 (Cq),-4.5 (2xCH3) | null | [(142.8, None, None), (142.2, None, None), (138.9, None, None), (130.2, None, None), (128.0, None, None), (127.8, None, None), (126.6, None, None), (101.0, None, None), (69.4, None, None), (36.6, None, None), (35.8, None, None), (33.0, None, None), (26.0, None, None), (25.6, None, None), (18.3, None, None), (-4.5, None... | 19 | 14 | 16 |
10.1002_chem.201701501 | N(C1CCC(=Cc2ccccc2I)CC1)C(OC(C)(C)C)=O | 3 | 3 | [0.10542399 0.58593754 0.25351465 0.68750007] | [0.28002599 0.58320317 0.90304235 0.70898445] | 1H NMR | 400 MHz | CDCl3 | 7.84 (dd, J = 1.1 and 7.9 Hz, 1H), 7.29 (dt, J = 1 and 7.6 Hz,1H), 7.17 (dd, J = 1.2 Hz and 7.6 Hz, 1H), 6.91 (dt, J = 1.3 and 7.9 Hz, 1H), 6.11 (s, 1H), 4.46 (br s, 1H), 3.67 (br s, 1H), 2.50-2.41 (m, 2H), 2.35-2.27 (m, 1H), 2.11-2.08 (m, 1H), 2.02-1.94 (m, 2H), 1.45 (s, 9H), 1.41-1.34 (m, 1H), 1.28-1.18 (m, 1H) | null | [('dd', ['1.1Hz', '7.9Hz'], '1H', 7.84, 7.84), ('dt', ['1Hz', '7.6Hz'], '1H', 7.29, 7.29), ('dd', ['1.2Hz', '7.6Hz'], '1H', 7.17, 7.17), ('dt', ['1.3Hz', '7.9Hz'], '1H', 6.91, 6.91), ('s', [], '1H', 6.11, 6.11), ('brs', [], '1H', 4.46, 4.46), ('brs', [], '1H', 3.67, 3.67), ('m', [], '2H', 2.5, 2.41), ('m', [], '1H', 2.... | 24 | 10 | 24 |
10.1002_chem.201701501 | N(C1CCC(=Cc2ccccc2I)CC1)C(OC(C)(C)C)=O | 3 | 3 | [0.10542399 0.58593754 0.25351465 0.68750007] | [0.28002599 0.58320317 0.90304235 0.70898445] | 13C NMR | 100 MHz | CDCl3 | 155.4 (Cq), 141.9 (Cq), 141.4 (Cq), 138.9 (CH), 130.1 (CH), 128.2 (CH), 127.9 (CH), 127.5 (CH), 100.9 (Cq), 34.5 (2xCH2), 33.8 (CH2), 28.6 (3xCH3), 27.3 (CH2) | null | [(155.4, None, None), (141.9, None, None), (141.4, None, None), (138.9, None, None), (130.1, None, None), (128.2, None, None), (127.9, None, None), (127.5, None, None), (100.9, None, None), (34.5, None, None), (33.8, None, None), (28.6, None, None), (27.3, None, None)] | 18 | 14 | 13 |
10.1002_chem.201701501 | C1=CCC(C2CCC(=Cc3ccccc3I)CC2)=C1 | 3 | 3 | [0.10549303 0.85312506 0.25489544 0.95312507] | [0.28278759 0.84765632 0.90359469 0.90703128] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 7.9 Hz, 1H), 7.28 (t, J = 7.5 Hz,1H), 7.15 (dd, J = 1.3 Hz and 6.5 Hz, 1H), 6.90 (t, J = 7.5 Hz, 1H), 6.12 (s, 1H), 4.14 (q, J = 7.2 Hz, 2H), 2.57-2.47 (m, 3H), 2.27 (dt, J = 4.5 Hz and 12.1 Hz, 1H), 2.13-2.06 (m, 1H), 1.99-1.89 (m, 2H), 1.78-1.54 (m, 2H), 1.26 (t, J = 7.2 Hz, 3H) | null | [('d', ['7.9Hz'], '1H', 7.85, 7.85), ('t', ['7.5Hz'], '1H', 7.28, 7.28), ('dd', ['1.3Hz', '6.5Hz'], '1H', 7.15, 7.15), ('t', ['7.5Hz'], '1H', 6.9, 6.9), ('s', [], '1H', 6.12, 6.12), ('q', ['7.2Hz'], '2H', 4.14, 4.14), ('m', [], '3H', 2.57, 2.47), ('dt', ['4.5Hz', '12.1Hz'], '1H', 2.27, 2.27), ('m', [], '1H', 2.13, 2.06... | 19 | 12 | 19 |
10.1002_chem.201701501 | C1=CCC(C2CCC(=Cc3ccccc3I)CC2)=C1 | 3 | 3 | [0.10549303 0.85312506 0.25489544 0.95312507] | [0.28278759 0.84765632 0.90359469 0.90703128] | 13C NMR | 100 MHz | CDCl3 | 175.4 (Cq), 142.8 (Cq), 141.6 (Cq), 138.9 (CH), 130.1 (CH), 128.1 (CH), 127.8 (CH), 127.3 (CH), 100.8 (Cq), 60.4 (CH2), 43.0 (CH), 35.3 (CH2), 30.4 (CH2), 29.7 (CH2), 28.0 (CH2), 14.4 (CH3) | null | [(175.4, None, None), (142.8, None, None), (141.6, None, None), (138.9, None, None), (130.1, None, None), (128.1, None, None), (127.8, None, None), (127.3, None, None), (100.8, None, None), (60.4, None, None), (43.0, None, None), (35.3, None, None), (30.4, None, None), (29.7, None, None), (28.0, None, None), (14.4, Non... | 18 | 16 | 16 |
10.1002_chem.201701501 | C#Cc1ccccc1C=C1CCC(C(C)(C)C)CC1 | 6 | 6 | [0.10535494 0.10019532 0.19289759 0.22246095] | [0.09223736 0.09882813 0.90359469 0.27070313] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 7.6 Hz, 1H), 7.31-7.22 (m, 2H), 7.15 (dt, J = 1.2 and 7.6 Hz, 1H), 6.41 (s, 1H), 3.25 (s, 1H), 2.83-2.77 (m, 1H), 2.49-2.44 (m, 1H), 2.26-2.19 (m, 1H), 1.97-1.82 (m, 3H), 1.29-1.03 (m, 3H), 0.87 (s, 9H) | null | [('d', ['7.6Hz'], '1H', 7.5, 7.5), ('m', [], '2H', 7.31, 7.22), ('dt', ['1.2Hz', '7.6Hz'], '1H', 7.15, 7.15), ('s', [], '1H', 6.41, 6.41), ('s', [], '1H', 3.25, 3.25), ('m', [], '1H', 2.83, 2.77), ('m', [], '1H', 2.49, 2.44), ('m', [], '1H', 2.26, 2.19), ('m', [], '3H', 1.97, 1.82), ('m', [], '3H', 1.29, 1.03), ('s', [... | 24 | 10 | 24 |
10.1002_chem.201701501 | C#Cc1ccccc1C=C1CCC(C(C)(C)C)CC1 | 6 | 6 | [0.10535494 0.10019532 0.19289759 0.22246095] | [0.09223736 0.09882813 0.90359469 0.27070313] | 13C NMR | 100 MHz | CDCl3 | 144.8 (Cq), 141.1 (Cq), 132.9 (CH), 129.4 (CH), 128.4 (CH), 126.0 (CH), 121.7 (Cq), 120.3 (CH), 83.00 (Cq), 81.1 (CH), 48.4 (CH), 37.6 (CH2), 32.6 (Cq), 29.8 (CH2), 29.5 (CH2), 28.7 (CH2), 27.8 (3xCH3) | null | [(144.8, None, None), (141.1, None, None), (132.9, None, None), (129.4, None, None), (128.4, None, None), (126.0, None, None), (121.7, None, None), (120.3, None, None), (83.0, None, None), (81.1, None, None), (48.4, None, None), (37.6, None, None), (32.6, None, None), (29.8, None, None), (29.5, None, None), (28.7, None... | 19 | 15 | 17 |
10.1002_chem.201701501 | C#Cc1ccccc1C=C1CCC(C)CC1 | 6 | 6 | [0.10590726 0.41562502 0.2511673 0.53281252] | [0.0905804 0.41562502 0.90304235 0.61250004] | 1H NMR | 400 MHz | CDCl3 | 7.49 (d, J = 7.70 Hz, 1H), 7.30-7.21 (m, 2H), 7.15 (dt, J = 1.3 and 7.3 Hz, 1H), 6.40 (s, 1H), 3.25 (s, 1H), 2.72-2.68 (m, 1H), 2.44-2.38 (m, 1H), 2.25 (dt, J = 4.3 and 12.9 Hz, 1H), 1.96-1.83 (m, 2H), 1.78-1.72 (m, 1H), 1.68-1.56 (m, 1H), 1.16 (dq, J = 4.0 and 11.2 Hz, 1H), 1.05 (dq, J = 3.9 and 12.8 Hz, 1H), 0.93 (d,... | null | [('d', ['7.70Hz'], '1H', 7.49, 7.49), ('m', [], '2H', 7.3, 7.21), ('dt', ['1.3Hz', '7.3Hz'], '1H', 7.15, 7.15), ('s', [], '1H', 6.4, 6.4), ('s', [], '1H', 3.25, 3.25), ('m', [], '1H', 2.72, 2.68), ('m', [], '1H', 2.44, 2.38), ('dt', ['4.3Hz', '12.9Hz'], '1H', 2.25, 2.25), ('m', [], '2H', 1.96, 1.83), ('m', [], '1H', 1.... | 18 | 10 | 18 |
10.1002_chem.201701501 | c1(C2CCC(=Cc3ccccc3C#C)CC2)ccccc1 | 6 | 6 | [0.10321471 0.75703129 0.20491053 0.87734376] | [0.27919751 0.75781257 0.90249011 0.88437506] | 1H NMR | 400 MHz | CDCl3 | 7.54 (dd, J = 1 and 7.6 Hz, 1H), 7.35-7.18 (m, 8H), 6.51 (s, 1H), 3.30 (s, 1H), 2.92-2.87 (m, 1H), 2.79 (tt, J = 3.4 and 12.2 Hz, 1H), 2.61-2.56 (m, 1H), 2.48-2.40 (m, 1H), 2.13-1.97 (m, 3H), 1.73 (dq, J = 4.0 and 12.5 Hz, 1H), 1.60 (dq, J = 4.0 and 12.5 Hz, 1H) | null | [('dd', ['1Hz', '7.6Hz'], '1H', 7.54, 7.54), ('m', [], '8H', 7.35, 7.18), ('s', [], '1H', 6.51, 6.51), ('s', [], '1H', 3.3, 3.3), ('m', [], '1H', 2.92, 2.87), ('tt', ['3.4Hz', '12.2Hz'], '1H', 2.79, 2.79), ('m', [], '1H', 2.61, 2.56), ('m', [], '1H', 2.48, 2.4), ('m', [], '3H', 2.13, 1.97), ('dq', ['4.0Hz', '12.5Hz'], ... | 20 | 12 | 20 |
10.1002_chem.201701501 | c1(C2CCC(=Cc3ccccc3C#C)CC2)ccccc1 | 6 | 6 | [0.10321471 0.75703129 0.20491053 0.87734376] | [0.27919751 0.75781257 0.90249011 0.88437506] | 13C NMR | 100 MHz | CDCl3 | 146.9 (Cq), 143.4 (Cq), 140.9 (Cq), 133.0 (CH), 129.4 (CH), 128.5 (2xCH), 128.4 (CH), 127.0 (2xCH), 126.2 (2xCH), 121.8 (Cq), 121.4 (CH), 82.9 (Cq), 81.2 (CH), 44.6 (CH), 37.4 (CH2), 36.0 (CH2), 35.1 (CH2), 29.7 (CH2) | null | [(146.9, None, None), (143.4, None, None), (140.9, None, None), (133.0, None, None), (129.4, None, None), (128.5, None, None), (128.4, None, None), (127.0, None, None), (126.2, None, None), (121.8, None, None), (121.4, None, None), (82.9, None, None), (81.2, None, None), (44.6, None, None), (37.4, None, None), (36.0, N... | 21 | 17 | 18 |
10.1002_chem.201701501 | C#CC1C(/C=C2/CCC(C(OCC)=O)CC/2)=CC=CC=1 | 8 | 8 | [0.09002808 0.28164064 0.23777355 0.39960938] | [0.09223736 0.27421876 0.90414703 0.44570314] | 1H NMR | 400 MHz | CDCl3 | 7.51 (dd, J = 1 and 7.5 Hz, 1H), 7.32-7.28 (m, 1H), 7.21-7.16 (m, 2H), 6.45 (s, 1H), 4.14 (q, J = 7.1 Hz, 2H), 3.26 (s, 1H), 2.73-2.68 (m, 1H), 2.57-2.47 (m, 2H), 2.32-2.24 (m, 1H), 2.13-1.97 (m, 3H), 1.78-1.57 (m, 2H), 1.27 (t, J = 7.1, 3H) | null | [('dd', ['1Hz', '7.5Hz'], '1H', 7.51, 7.51), ('m', [], '1H', 7.32, 7.28), ('m', [], '2H', 7.21, 7.16), ('s', [], '1H', 6.45, 6.45), ('q', ['7.1Hz'], '2H', 4.14, 4.14), ('s', [], '1H', 3.26, 3.26), ('m', [], '1H', 2.73, 2.68), ('m', [], '2H', 2.57, 2.47), ('m', [], '1H', 2.32, 2.24), ('m', [], '3H', 2.13, 1.97), ('m', [... | 20 | 11 | 20 |
10.1002_chem.201701501 | C#CC1C(/C=C2/CCC(C(OCC)=O)CC/2)=CC=CC=1 | 8 | 8 | [0.09002808 0.28164064 0.23777355 0.39960938] | [0.09223736 0.27421876 0.90414703 0.44570314] | 13C NMR | 100 MHz | CDCl3 | 175.5 (Cq), 142.2 (Cq), 140.6 (Cq), 132.9 (CH), 129.3 (CH), 128.4 (CH), 126.1 (CH), 121.8 (CH), 121.6 (Cq), 82.7 (Cq), 81.1 (CH), 60.3 (CH2), 43.0 (CH), 35.8 (CH2), 30.5 (CH2), 29.8 (CH2), 28.2 (CH2), 14.4 (CH3) | null | [(175.5, None, None), (142.2, None, None), (140.6, None, None), (132.9, None, None), (129.3, None, None), (128.4, None, None), (126.1, None, None), (121.8, None, None), (121.6, None, None), (82.7, None, None), (81.1, None, None), (60.3, None, None), (43.0, None, None), (35.8, None, None), (30.5, None, None), (29.8, Non... | 18 | 16 | 18 |
10.1021_jacs.5b05252 | Nc1ccccc1Nc1ccccn1 | 2 | 2 | [0.44351255 0.22656252 0.54237777 0.27265626] | [0.09223736 0.29843752 0.8953099 0.50468753] | 1H NMR | 400 MHz | CDCl3 | 8.16 (dd, J = 4.8, 0.8 Hz, 1H), 7.43 (td, J = 8.0, 1.6 Hz, 1H), 7.19 (d, J = 8.0 Hz, 1H), 7.09 (td, J = 8.0, 1.2 Hz, 1H), 6.83 (d, J = 8.0 Hz, 1H), 6.78 (t, J = 8.0 Hz, 1H), 6.68 (t, J = 7.2 Hz, 1H), 6.42 (d, J = 8.4 Hz, 1H), 6.20 (bs, 1H), 3.87 (bs, 2H) | null | [('dd', ['4.8Hz', '0.8Hz'], '1H', 8.16, 8.16), ('td', ['8.0Hz', '1.6Hz'], '1H', 7.43, 7.43), ('d', ['8.0Hz'], '1H', 7.19, 7.19), ('td', ['8.0Hz', '1.2Hz'], '1H', 7.09, 7.09), ('d', ['8.0Hz'], '1H', 6.83, 6.83), ('t', ['8.0Hz'], '1H', 6.78, 6.78), ('t', ['7.2Hz'], '1H', 6.68, 6.68), ('d', ['8.4Hz'], '1H', 6.42, 6.42), (... | 11 | 10 | 11 |
10.1021_jacs.5b05252 | Nc1ccccc1Nc1ccccn1 | 2 | 2 | [0.44351255 0.22656252 0.54237777 0.27265626] | [0.09223736 0.29843752 0.8953099 0.50468753] | 13C NMR | 100 MHz | CDCl3 | 157.8, 148.7, 143.2, 138.0, 127.4, 127.2, 125.9, 119.1, 116.4, 114.6, 107.4 | null | [(157.8, None, None), (148.7, None, None), (143.2, None, None), (138.0, None, None), (127.4, None, None), (127.2, None, None), (125.9, None, None), (119.1, None, None), (116.4, None, None), (114.6, None, None), (107.4, None, None)] | 11 | 11 | 11 |
10.1021_jacs.5b05252 | COc1cc(OC)cc(B2OC(C)(C)C(C)(C)O2)c1 | 5 | 5 | [0.44737878 0.60781255 0.57109837 0.66015625] | [0.09168504 0.66718754 0.89310064 0.77578126] | 1H NMR | 400 MHz | CDCl3 | 6.95 (d, J = 2.4 Hz, 2H), 6.57 (t, J = 2.4 Hz, 1H), 3.82 (s, 6H), 1.34 (s, 12H) | null | [('d', ['2.4Hz'], '2H', 6.95, 6.95), ('t', ['2.4Hz'], '1H', 6.57, 6.57), ('s', [], '6H', 3.82, 3.82), ('s', [], '12H', 1.34, 1.34)] | 21 | 4 | 21 |
10.1021_jacs.5b05252 | COc1cc(OC)cc(B2OC(C)(C)C(C)(C)O2)c1 | 5 | 5 | [0.44737878 0.60781255 0.57109837 0.66015625] | [0.09168504 0.66718754 0.89310064 0.77578126] | 13C NMR | 100 MHz | CDCl3 | 160.5, 111.7, 104.6, 84.0, 55.5, 25.0 | null | [(160.5, None, None), (111.7, None, None), (104.6, None, None), (84.0, None, None), (55.5, None, None), (25.0, None, None)] | 14 | 7 | 6 |
10.1021_jacs.5b05252 | N(c1cc(N(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1)(C)C | 5 | 5 | [0.44627415 0.82812507 0.57109837 0.88437506] | [0.09168504 0.89765629 0.89475756 0.91328129] | 1H NMR | 400 MHz | CDCl3 | 6.66 (d, J = 2.4 Hz, 2H), 6.24 (t, J = 2.4 Hz, 1H), 2.95 (s, 12H), 1.33 (s, 12H) | null | [('d', ['2.4Hz'], '2H', 6.66, 6.66), ('t', ['2.4Hz'], '1H', 6.24, 6.24), ('s', [], '12H', 2.95, 2.95), ('s', [], '12H', 1.33, 1.33)] | 27 | 4 | 27 |
10.1021_jacs.5b05252 | N(c1cc(N(C)C)cc(B2OC(C)(C)C(C)(C)O2)c1)(C)C | 5 | 5 | [0.44627415 0.82812507 0.57109837 0.88437506] | [0.09168504 0.89765629 0.89475756 0.91328129] | 13C NMR | 100 MHz | CDCl3 | 151.5, 108.9, 101.5, 83.6, 41.2, 25.0 | null | [(151.5, None, None), (108.9, None, None), (101.5, None, None), (83.6, None, None), (41.2, None, None), (25.0, None, None)] | 16 | 7 | 6 |
10.1021_jacs.5b05252 | COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1OC | 6 | 6 | [0.42528602 0.22304689 0.56336592 0.27382814] | [0.09168504 0.28242188 0.89586224 0.3902344 ] | 1H NMR | 400 MHz | CDCl3 | 7.04 (s, 2H), 3.91 (s, 6H), 3.87 (s, 3H), 1.35 (s, 12H) | null | [('s', [], '2H', 7.04, 7.04), ('s', [], '6H', 3.91, 3.91), ('s', [], '3H', 3.87, 3.87), ('s', [], '12H', 1.35, 1.35)] | 23 | 4 | 23 |
10.1021_jacs.5b05252 | COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)c1OC | 6 | 6 | [0.42528602 0.22304689 0.56336592 0.27382814] | [0.09168504 0.28242188 0.89586224 0.3902344 ] | 13C NMR | 100 MHz | CDCl3 | 153.0, 140.9, 111.3, 84.0, 60.9, 56.3, 25.0 | null | [(153.0, None, None), (140.9, None, None), (111.3, None, None), (84.0, None, None), (60.9, None, None), (56.3, None, None), (25.0, None, None)] | 15 | 8 | 7 |
10.1021_jacs.5b05252 | N(c1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1)(C)C | 6 | 6 | [0.43412313 0.43593751 0.55452879 0.48750004] | [0.09168504 0.49570315 0.89475756 0.60507815] | 1H NMR | 400 MHz | CDCl3 | 7.03 (s, 1H), 7.01 (d, J = 2.0 Hz, 1H), 6.68 (s, 1H), 2.95 (s, 6H), 2.32 (s, 3H), 1.34 (s, 12H) | null | [('s', [], '1H', 7.03, 7.03), ('d', ['2.0Hz'], '1H', 7.01, 7.01), ('s', [], '1H', 6.68, 6.68), ('s', [], '6H', 2.95, 2.95), ('s', [], '3H', 2.32, 2.32), ('s', [], '12H', 1.34, 1.34)] | 24 | 6 | 24 |
10.1021_jacs.5b05252 | N(c1cc(C)cc(B2OC(C)(C)C(C)(C)O2)c1)(C)C | 6 | 6 | [0.43412313 0.43593751 0.55452879 0.48750004] | [0.09168504 0.49570315 0.89475756 0.60507815] | 13C NMR | 100 MHz | CDCl3 | 150.5, 138.2, 124.2, 116.8, 116.1, 83.7, 41.0, 25.0, 21.8 | null | [(150.5, None, None), (138.2, None, None), (124.2, None, None), (116.8, None, None), (116.1, None, None), (83.7, None, None), (41.0, None, None), (25.0, None, None), (21.8, None, None)] | 15 | 10 | 9 |
10.1021_jacs.5b05252 | COc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1 | 6 | 6 | [0.43412313 0.64960942 0.55231953 0.69882818] | [0.09223736 0.70859381 0.89420532 0.81796881] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 1.6 Hz, 1H), 7.19 (d, J = 2.4 Hz, 1H), 6.99 (t, J = 2.4 Hz, 1H), 3.82 (s, 3H), 1.34 (s, 12H) | null | [('d', ['1.6Hz'], '1H', 7.37, 7.37), ('d', ['2.4Hz'], '1H', 7.19, 7.19), ('t', ['2.4Hz'], '1H', 6.99, 6.99), ('s', [], '3H', 3.82, 3.82), ('s', [], '12H', 1.34, 1.34)] | 18 | 5 | 18 |
10.1021_jacs.5b05252 | COc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)c1 | 6 | 6 | [0.43412313 0.64960942 0.55231953 0.69882818] | [0.09223736 0.70859381 0.89420532 0.81796881] | 13C NMR | 100 MHz | CDCl3 | 160.0, 134.7, 127.0, 117.9, 117.5, 84.3, 55.7, 25.0 | null | [(160.0, None, None), (134.7, None, None), (127.0, None, None), (117.9, None, None), (117.5, None, None), (84.3, None, None), (55.7, None, None), (25.0, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | COc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1 | 6 | 7 | [0.43357079 0.86250004 0.55397645 0.91250001] | [0.09168504 0.08862306 0.89475756 0.19843751] | 1H NMR | 400 MHz | CDCl3 | 7.52 (d, J = 1.2 Hz, 1H), 7.24 (d, J = 2.4 Hz, 1H), 7.15 (t, J = 2.0 Hz, 1H), 3.81 (s, 3H), 1.34 (s, 12H) | null | [('d', ['1.2Hz'], '1H', 7.52, 7.52), ('d', ['2.4Hz'], '1H', 7.24, 7.24), ('t', ['2.0Hz'], '1H', 7.15, 7.15), ('s', [], '3H', 3.81, 3.81), ('s', [], '12H', 1.34, 1.34)] | 18 | 5 | 18 |
10.1021_jacs.5b05252 | COc1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1 | 6 | 7 | [0.43357079 0.86250004 0.55397645 0.91250001] | [0.09168504 0.08862306 0.89475756 0.19843751] | 13C NMR | 100 MHz | CDCl3 | 160.0, 129.9, 122.8, 120.7, 118.0, 84.3, 55.7, 25.0 | null | [(160.0, None, None), (129.9, None, None), (122.8, None, None), (120.7, None, None), (118.0, None, None), (84.3, None, None), (55.7, None, None), (25.0, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | C(F)(F)(F)OC1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Br)C=1 | 7 | 7 | [0.43357079 0.24335938 0.55397645 0.29296877] | [0.09168504 0.30195315 0.89586224 0.43007814] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 1.2 Hz, 1H), 7.56 (s, 1H), 7.46 (s, 1H), 1.34 (s, 12H) | null | [('d', ['1.2Hz'], '1H', 7.86, 7.86), ('s', [], '1H', 7.56, 7.56), ('s', [], '1H', 7.46, 7.46), ('s', [], '12H', 1.34, 1.34)] | 15 | 4 | 15 |
10.1021_jacs.5b05252 | C(F)(F)(F)OC1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Br)C=1 | 7 | 7 | [0.43357079 0.24335938 0.55397645 0.29296877] | [0.09168504 0.30195315 0.89586224 0.43007814] | 13C NMR | 100 MHz | CDCl3 | 149.3, 136.1, 127.1, 125.5, 122.6, 120.5 (q, J = 257.9 Hz), 84.7, 25.0 | null | [(149.3, None, None), (136.1, None, None), (127.1, None, None), (125.5, None, None), (122.6, None, None), (120.5, 'q', 257.9), (84.7, None, None), (25.0, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | C(c1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1)(F)(F)F | 7 | 7 | [0.4385417 0.47421877 0.54900559 0.52578126] | [0.09168504 0.53359376 0.89475756 0.66171881] | 1H NMR | 400 MHz | CDCl3 | 8.1 (s, 1H), 7.97 (s, 1H), 7.83 (s, 1H), 1.36 (s, 12H) | null | [('s', [], '1H', 8.1, 8.1), ('s', [], '1H', 7.97, 7.97), ('s', [], '1H', 7.83, 7.83), ('s', [], '12H', 1.36, 1.36)] | 15 | 4 | 15 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Br)cc(Br)c2)OC1(C)C | 7 | 7 | [0.44075095 0.68906256 0.54679634 0.73828132] | [0.09113272 0.74687503 0.89586224 0.85468754] | 1H NMR | 400 MHz | CDCl3 | 7.84 (d, J = 1.6 Hz, 2H), 7.74 (t, J = 1.6 Hz, 1H), 1.34 (s, 12H) | null | [('d', ['1.6Hz'], '2H', 7.84, 7.84), ('t', ['1.6Hz'], '1H', 7.74, 7.74), ('s', [], '12H', 1.34, 1.34)] | 15 | 3 | 15 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Br)cc(Br)c2)OC1(C)C | 7 | 7 | [0.44075095 0.68906256 0.54679634 0.73828132] | [0.09113272 0.74687503 0.89586224 0.85468754] | 13C NMR | 100 MHz | CDCl3 | 136.7, 136.1, 123.0, 84.7, 25.0 | null | [(136.7, None, None), (136.1, None, None), (123.0, None, None), (84.7, None, None), (25.0, None, None)] | 12 | 6 | 5 |
10.1021_jacs.5b05252 | CC1(C)OB(c2ccc(Br)c(Br)c2)OC1(C)C | 8 | 8 | [0.43357079 0.09121094 0.55397645 0.13554689] | [0.09168504 0.14707032 0.89475756 0.25605469] | 1H NMR | 400 MHz | CDCl3 | 8.03 (s, 1H), 7.62 (d, J = 8.0 Hz, 1H), 7.55 (dd, J = 8.0, 1.2 Hz, 1H), 1.34 (s, 12H) | null | [('s', [], '1H', 8.03, 8.03), ('d', ['8.0Hz'], '1H', 7.62, 7.62), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.55, 7.55), ('s', [], '12H', 1.34, 1.34)] | 15 | 4 | 15 |
10.1021_jacs.5b05252 | CC1(C)OB(c2ccc(Br)c(Br)c2)OC1(C)C | 8 | 8 | [0.43357079 0.09121094 0.55397645 0.13554689] | [0.09168504 0.14707032 0.89475756 0.25605469] | 13C NMR | 100 MHz | CDCl3 | 139.8, 134.6,133.4, 128.3, 124.8, 84.5, 25.0 | null | [(139.8, None, None), (134.6, None, None), (133.4, None, None), (128.3, None, None), (124.8, None, None), (84.5, None, None), (25.0, None, None)] | 12 | 8 | 7 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(C(F)(F)F)cc(Br)c2F)OC1(C)C | 8 | 8 | [0.4385417 0.51328127 0.55011022 0.56484376] | [0.09223736 0.57265626 0.89475756 0.72109376] | 1H NMR | 400 MHz | CDCl3 | 7.98-7.93 (m, 1H), 7.91 (dd, J = 6.0, 2.0 Hz, 1H), 1.37 (s, 12H) | null | [('m', [], '1H', 7.98, 7.93), ('dd', ['6.0Hz', '2.0Hz'], '1H', 7.91, 7.91), ('s', [], '12H', 1.37, 1.37)] | 14 | 3 | 14 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(C(F)(F)F)cc(Br)c2F)OC1(C)C | 8 | 8 | [0.4385417 0.51328127 0.55011022 0.56484376] | [0.09223736 0.57265626 0.89475756 0.72109376] | 13C NMR | 100 MHz | CDCl3 | 164.9 (d, J = 258.5 Hz), 133.9 (m), 133.2 (m), 127.6 (dd, J = 33.8, 3.7 Hz), 123.1 (q, J = 272.5 Hz), 110.2 (d, J = 24.6 Hz), 84.9, 24.9 | null | [(164.9, 'd', 258.5), (133.9, None, None), (133.2, None, None), (127.6, 'dd', [33.8, 3.7]), (123.1, 'q', 272.5), (110.2, 'd', 24.6), (84.9, None, None), (24.9, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | CC1(C)OB(c2c(F)cc(Br)cc2F)OC1(C)C | 8 | 8 | [0.43357079 0.76640628 0.55397645 0.81640632] | [0.09113272 0.82421882 0.89475756 0.91484378] | 1H NMR | 400 MHz | CDCl3 | 7.05 (m, 2H), 1.37 (s, 12H) | null | [('m', [], '2H', 7.05, 7.05), ('s', [], '12H', 1.37, 1.37)] | 14 | 2 | 14 |
10.1021_jacs.5b05252 | CC1(C)OB(c2c(F)cc(Br)cc2F)OC1(C)C | 8 | 8 | [0.43357079 0.76640628 0.55397645 0.81640632] | [0.09113272 0.82421882 0.89475756 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 166.6 (dd, J = 254.0, 14.0 Hz), 125.7 (t, J = 12.8 Hz), 115.3 (m), 84.5, 24.8 | null | [(166.6, 'dd', [254.0, 14.0]), (125.7, 't', 12.8), (115.3, None, None), (84.5, None, None), (24.8, None, None)] | 12 | 6 | 5 |
10.1021_jacs.5b05252 | CC1(C)OB(c2c(F)c(F)c(F)c(F)c2F)OC1(C)C | 9 | 9 | [0.4385417 0.16621094 0.55011022 0.21386721] | [0.09168504 0.22421875 0.89475756 0.33203125] | 1H NMR | 400 MHz | CDCl3 | 1.38 (s, 12H) | null | [('s', [], '12H', 1.38, 1.38)] | 12 | 1 | 12 |
10.1021_jacs.5b05252 | Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Br | 9 | 9 | [0.42970459 0.37812501 0.55673805 0.42968754] | [0.09168504 0.43750004 0.89475756 0.58593754] | 1H NMR | 400 MHz | CDCl3 | 7.86 (d, J = 5.6 Hz, 1H), 6.93 (d, J = 9.6 Hz, 1H), 2.39 (s, 3H), 1.35 (s, 12H) | null | [('d', ['5.6Hz'], '1H', 7.86, 7.86), ('d', ['9.6Hz'], '1H', 6.93, 6.93), ('s', [], '3H', 2.39, 2.39), ('s', [], '12H', 1.35, 1.35)] | 17 | 4 | 17 |
10.1021_jacs.5b05252 | Cc1cc(F)c(B2OC(C)(C)C(C)(C)O2)cc1Br | 9 | 9 | [0.42970459 0.37812501 0.55673805 0.42968754] | [0.09168504 0.43750004 0.89475756 0.58593754] | 13C NMR | 100 MHz | CDCl3 | 166.2 (d, J = 250.7 Hz), 143.7 (d, J = 8.8 Hz), 139.9 (d, J = 8.8 Hz), 119.2 (d, J = 2.9 Hz), 117.9 (d, J = 25.3 Hz), 84.2, 24.9, 23.4 | null | [(166.2, 'd', 250.7), (143.7, 'd', 8.8), (139.9, 'd', 8.8), (119.2, 'd', 2.9), (117.9, 'd', 25.3), (84.2, None, None), (24.9, None, None), (23.4, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Cl)cc3c2OCO3)OC1(C)C | 9 | 9 | [0.44516952 0.63046881 0.54237777 0.68046878] | [0.09113272 0.68906256 0.89475756 0.81796881] | 1H NMR | 400 MHz | CDCl3 | 7.17 (d, J = 2.0 Hz, 1H), 6.86 (d, J = 2.4 Hz, 1H), 6.04 (s, 2H), 1.36 (s, 12H) | null | [('d', ['2.0Hz'], '1H', 7.17, 7.17), ('d', ['2.4Hz'], '1H', 6.86, 6.86), ('s', [], '2H', 6.04, 6.04), ('s', [], '12H', 1.36, 1.36)] | 16 | 4 | 16 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Cl)cc3c2OCO3)OC1(C)C | 9 | 9 | [0.44516952 0.63046881 0.54237777 0.68046878] | [0.09113272 0.68906256 0.89475756 0.81796881] | 13C NMR | 100 MHz | CDCl3 | 151.6, 148.1, 127.0, 126.0, 112.0, 102.0, 84.4, 24.9 | null | [(151.6, None, None), (148.1, None, None), (127.0, None, None), (126.0, None, None), (112.0, None, None), (102.0, None, None), (84.4, None, None), (24.9, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | C(c1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1)(C)=O | 9 | 10 | [0.43080919 0.86250004 0.55673805 0.91250001] | [0.09168504 0.08847657 0.89475756 0.21679689] | 1H NMR | 400 MHz | CDCl3 | 8.25 (s, 1H), 8.17 (s, 1H), 8.11 (s, 1H), 2.62 (s, 3H), 1.36 (s, 12H) | null | [('s', [], '1H', 8.25, 8.25), ('s', [], '1H', 8.17, 8.17), ('s', [], '1H', 8.11, 8.11), ('s', [], '3H', 2.62, 2.62), ('s', [], '12H', 1.36, 1.36)] | 18 | 5 | 18 |
10.1021_jacs.5b05252 | C(c1cc(Br)cc(B2OC(C)(C)C(C)(C)O2)c1)(C)=O | 9 | 10 | [0.43080919 0.86250004 0.55673805 0.91250001] | [0.09168504 0.08847657 0.89475756 0.21679689] | 13C NMR | 100 MHz | CDCl3 | 197.1, 142.0, 138.4, 133.7, 133.2, 123.2, 84.7, 26.9, 25.0 | null | [(197.1, None, None), (142.0, None, None), (138.4, None, None), (133.7, None, None), (133.2, None, None), (123.2, None, None), (84.7, None, None), (26.9, None, None), (25.0, None, None)] | 14 | 10 | 9 |
10.1021_jacs.5b05252 | C(#N)C1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Br)C=1 | 10 | 10 | [0.44075095 0.26308595 0.54679634 0.31347656] | [0.09168504 0.32070314 0.89641458 0.43007814] | 1H NMR | 400 MHz | CDCl3 | 8.13 (d, J = 1.2 Hz, 1H), 8.01 (s, 1H), 7.85 (t, J = 2.0 Hz, 1H), 1.35 (s, 12H) | null | [('d', ['1.2Hz'], '1H', 8.13, 8.13), ('s', [], '1H', 8.01, 8.01), ('t', ['2.0Hz'], '1H', 7.85, 7.85), ('s', [], '12H', 1.35, 1.35)] | 15 | 4 | 15 |
10.1021_jacs.5b05252 | C(#N)C1C=C(B2OC(C)(C)C(C)(C)O2)C=C(Br)C=1 | 10 | 10 | [0.44075095 0.26308595 0.54679634 0.31347656] | [0.09168504 0.32070314 0.89641458 0.43007814] | 13C NMR | 100 MHz | CDCl3 | 141.9, 136.89, 136.86, 122.8,117.5, 113.9, 85.0, 25.0 | null | [(141.9, None, None), (136.89, None, None), (136.86, None, None), (122.8, None, None), (117.5, None, None), (113.9, None, None), (85.0, None, None), (25.0, None, None)] | 13 | 9 | 8 |
10.1021_jacs.5b05252 | CC1(C)OB(c2ccc(Br)s2)OC1(C)C | 10 | 10 | [0.43743707 0.69531257 0.54900559 0.73125003] | [0.09168504 0.74687503 0.89586224 0.83750006] | 1H NMR | 400 MHz | CDCl3 | 7.37 (d, J = 3.6 Hz, 1H), 7.11 (d, J = 3.6 Hz, 1H), 1.33 (s, 12H) | null | [('d', ['3.6Hz'], '1H', 7.37, 7.37), ('d', ['3.6Hz'], '1H', 7.11, 7.11), ('s', [], '12H', 1.33, 1.33)] | 14 | 3 | 14 |
10.1021_jacs.5b05252 | CC1(C)OB(c2ccc(Br)s2)OC1(C)C | 10 | 10 | [0.43743707 0.69531257 0.54900559 0.73125003] | [0.09168504 0.74687503 0.89586224 0.83750006] | 13C NMR | 100 MHz | CDCl3 | 137.7, 131.5, 119.6, 84.5, 24.9 | null | [(137.7, None, None), (131.5, None, None), (119.6, None, None), (84.5, None, None), (24.9, None, None)] | 10 | 6 | 5 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc3ccccc3o2)OC1(C)C | 11 | 11 | [0.43633239 0.34550784 0.55121485 0.38222658] | [0.09168504 0.39863282 0.89420532 0.52500002] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.61 (m, 1H), 7.57 (dd, J = 8.4, 0.8 Hz, 1 H), 7.40 (d, J = 0.8 Hz, 1 H), 7.35 (td, J = 8.4, 1.2 Hz, 1H), 7.26-7.20 (m, 1H), 1.40 (s, 12H) | null | [('m', [], '1H', 7.67, 7.61), ('dd', ['8.4Hz', '0.8Hz'], '1H', 7.57, 7.57), ('d', ['0.8Hz'], '1H', 7.4, 7.4), ('td', ['8.4Hz', '1.2Hz'], '1H', 7.35, 7.35), ('m', [], '1H', 7.26, 7.2), ('s', [], '12H', 1.4, 1.4)] | 17 | 6 | 17 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc3ccccc3o2)OC1(C)C | 11 | 11 | [0.43633239 0.34550784 0.55121485 0.38222658] | [0.09168504 0.39863282 0.89420532 0.52500002] | 13C NMR | 100 MHz | CDCl3 | 157.6, 127.6, 126.1, 122.9, 122.0, 119.7, 112.1, 84.8, 24.9 | null | [(157.6, None, None), (127.6, None, None), (126.1, None, None), (122.9, None, None), (122.0, None, None), (119.7, None, None), (112.1, None, None), (84.8, None, None), (24.9, None, None)] | 14 | 10 | 9 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Cl)nc(Cl)c2)OC1(C)C | 11 | 11 | [0.44572186 0.57421879 0.54293006 0.62109375] | [0.09168504 0.63046881 0.89475756 0.72109376] | 1H NMR | 400 MHz | CDCl3 | 7.59 (s, 2H), 1.35 (s, 12H) | null | [('s', [], '2H', 7.59, 7.59), ('s', [], '12H', 1.35, 1.35)] | 14 | 2 | 14 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Cl)nc(Cl)c2)OC1(C)C | 11 | 11 | [0.44572186 0.57421879 0.54293006 0.62109375] | [0.09168504 0.63046881 0.89475756 0.72109376] | 13C NMR | 100 MHz | CDCl3 | 150.5, 127.9, 85.4, 25.0 | null | [(150.5, None, None), (127.9, None, None), (85.4, None, None), (25.0, None, None)] | 11 | 5 | 4 |
10.1021_jacs.5b05252 | COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)n1 | 11 | 11 | [0.44019867 0.76796876 0.54734862 0.81484376] | [0.09168504 0.82421882 0.89475756 0.91484378] | 1H NMR | 400 MHz | CDCl3 | 6.66 (s, 2H), 3.91 (s, 6H), 1.34 (s, 12H) | null | [('s', [], '2H', 6.66, 6.66), ('s', [], '6H', 3.91, 3.91), ('s', [], '12H', 1.34, 1.34)] | 20 | 3 | 20 |
10.1021_jacs.5b05252 | COc1cc(B2OC(C)(C)C(C)(C)O2)cc(OC)n1 | 11 | 11 | [0.44019867 0.76796876 0.54734862 0.81484376] | [0.09168504 0.82421882 0.89475756 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 163.2, 105.9, 84.4, 53.8, 25.0 | null | [(163.2, None, None), (105.9, None, None), (84.4, None, None), (53.8, None, None), (25.0, None, None)] | 13 | 6 | 5 |
10.1021_jacs.5b05252 | Cc1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1 | 12 | 12 | [0.44793112 0.15019532 0.5407208 0.21093752] | [0.09168504 0.22382813 0.89475756 0.35156254] | 1H NMR | 400 MHz | CDCl3 | 8.86 (bs, 1H), 7.62 (d, J = 7.6 Hz, 1 H), 7.56 (d, J = 6.8 Hz, 1 H), 7.07 (dd, J = 7.6, 6.8 Hz, 1 H), 6.20 (d, J = 1.2 Hz, 1 H), 2.48 (s, 3 H), 1.39 (s, 12 H) | null | [('brs', [], '1H', 8.86, 8.86), ('d', ['7.6Hz'], '1H', 7.62, 7.62), ('d', ['6.8Hz'], '1H', 7.56, 7.56), ('dd', ['7.6Hz', '6.8Hz'], '1H', 7.07, 7.07), ('d', ['1.2Hz'], '1H', 6.2, 6.2), ('s', [], '3H', 2.48, 2.48), ('s', [], '12H', 1.39, 1.39)] | 20 | 7 | 20 |
10.1021_jacs.5b05252 | Cc1cc2cccc(B3OC(C)(C)C(C)(C)O3)c2[nH]1 | 12 | 12 | [0.44793112 0.15019532 0.5407208 0.21093752] | [0.09168504 0.22382813 0.89475756 0.35156254] | 13C NMR | 100 MHz | CDCl3 | 141.5, 135.2, 128.2, 128.1, 123.2, 119.2, 99.9, 83.9, 25.1, 14.0 | null | [(141.5, None, None), (135.2, None, None), (128.2, None, None), (128.1, None, None), (123.2, None, None), (119.2, None, None), (99.9, None, None), (83.9, None, None), (25.1, None, None), (14.0, None, None)] | 15 | 11 | 10 |
10.1021_jacs.5b05252 | CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc12 | 12 | 12 | [0.43191387 0.40234379 0.55452879 0.46328126] | [0.09168504 0.47578129 0.89365298 0.58515629] | 1H NMR | 400 MHz | CDCl3 | 8.16 (d, J = 8.0 Hz, 1H), 8.00-7.97 (m, 2H), 7.32-7.24 (m, 2H), 1.66 (s, 9H), 1.37 (s, 12H) | null | [('d', ['8.0Hz'], '1H', 8.16, 8.16), ('m', [], '2H', 8.0, 7.97), ('m', [], '2H', 7.32, 7.24), ('s', [], '9H', 1.66, 1.66), ('s', [], '12H', 1.37, 1.37)] | 26 | 7 | 26 |
10.1021_jacs.5b05252 | CC(C)(C)OC(=O)n1cc(B2OC(C)(C)C(C)(C)O2)c2ccccc12 | 12 | 12 | [0.43191387 0.40234379 0.55452879 0.46328126] | [0.09168504 0.47578129 0.89365298 0.58515629] | 13C NMR | 100 MHz | CDCl3 | 149.6, 136.3, 135.3, 133.6, 124.3, 123.1, 122.7, 115.0, 84.0, 83.5, 28.3, 25.0 | null | [(149.6, None, None), (136.3, None, None), (135.3, None, None), (133.6, None, None), (124.3, None, None), (123.1, None, None), (122.7, None, None), (115.0, None, None), (84.0, None, None), (83.5, None, None), (28.3, None, None), (25.0, None, None)] | 19 | 13 | 12 |
10.1021_jacs.5b05252 | CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 | 13 | 13 | [0.43246616 0.08710938 0.55618576 0.15996095] | [0.09113272 0.16601562 0.8953099 0.31289064] | 1H NMR | 400 MHz | CDCl3 | 7.62 (s, 2H), 1.36 (s, 24H), 1.33 (s, 9H) | null | [('s', [], '2H', 7.62, 7.62), ('s', [], '24H', 1.36, 1.36), ('s', [], '9H', 1.33, 1.33)] | 35 | 3 | 35 |
10.1021_jacs.5b05252 | CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)c(Cl)c(B2OC(C)(C)C(C)(C)O2)c1 | 13 | 13 | [0.43246616 0.08710938 0.55618576 0.15996095] | [0.09113272 0.16601562 0.8953099 0.31289064] | 13C NMR | 100 MHz | CDCl3 | 147.6, 141.2, 134.8, 84.1, 34.5, 31.4, 24.9 | null | [(147.6, None, None), (141.2, None, None), (134.8, None, None), (84.1, None, None), (34.5, None, None), (31.4, None, None), (24.9, None, None)] | 22 | 8 | 7 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Br)ccc2Br)OC1(C)C | 13 | 13 | [0.44351255 0.36015628 0.54513937 0.40859376] | [0.09168504 0.41718751 0.89475756 0.56562504] | 13C NMR | 100 MHz | CDCl3 | 139.1, 134.9, 134.4, 126.7, 121.0, 84.8, 24.9 | null | [(139.1, None, None), (134.9, None, None), (134.4, None, None), (126.7, None, None), (121.0, None, None), (84.8, None, None), (24.9, None, None)] | 12 | 8 | 7 |
10.1021_jacs.5b05252 | CC(C)(C)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 | 13 | 13 | [0.43909399 0.61093756 0.54900559 0.66171881] | [0.09113272 0.66953131 0.89475756 0.81796881] | 1H NMR | 400 MHz | CDCl3 | 7.77 (d, J = 2.4 Hz, 1H), 7.35 (dd, J = 8.0, 2.4 Hz, 1H), 7.11 (d, J = 8.0 Hz, 1H), 2.50 (s, 3H), 1.34 (s, 12H), 1.32 (s, 9H) | null | [('d', ['2.4Hz'], '1H', 7.77, 7.77), ('dd', ['8.0Hz', '2.4Hz'], '1H', 7.35, 7.35), ('d', ['8.0Hz'], '1H', 7.11, 7.11), ('s', [], '3H', 2.5, 2.5), ('s', [], '12H', 1.34, 1.34), ('s', [], '9H', 1.32, 1.32)] | 27 | 6 | 27 |
10.1021_jacs.5b05252 | CC(C)(C)c1ccc(C)c(B2OC(C)(C)C(C)(C)O2)c1 | 13 | 13 | [0.43909399 0.61093756 0.54900559 0.66171881] | [0.09113272 0.66953131 0.89475756 0.81796881] | 13C NMR | 100 MHz | CDCl3 | 147.3, 142.0, 132.5, 129.8, 128.0, 83.4, 34.1, 31.6, 25.0, 21.8 | null | [(147.3, None, None), (142.0, None, None), (132.5, None, None), (129.8, None, None), (128.0, None, None), (83.4, None, None), (34.1, None, None), (31.6, None, None), (25.0, None, None), (21.8, None, None)] | 17 | 11 | 10 |
10.1021_jacs.5b05252 | CC1(C)OB(c2c(Cl)cc(Cl)cc2Cl)OC1(C)C | 13 | 14 | [0.43357079 0.86328132 0.55397645 0.91171881] | [0.09168504 0.08862306 0.89475756 0.21679689] | 1H NMR | 400 MHz | CDCl3 | 7.25 (s, 2H), 1.41 (s, 12H) | null | [('s', [], '2H', 7.25, 7.25), ('s', [], '12H', 1.41, 1.41)] | 14 | 2 | 14 |
10.1021_jacs.5b05252 | CC1(C)OB(c2c(Cl)cc(Cl)cc2Cl)OC1(C)C | 13 | 14 | [0.43357079 0.86328132 0.55397645 0.91171881] | [0.09168504 0.08862306 0.89475756 0.21679689] | 13C NMR | 100 MHz | CDCl3 | 138.7, 136.4, 127.2, 85.3, 24.9 | null | [(138.7, None, None), (136.4, None, None), (127.2, None, None), (85.3, None, None), (24.9, None, None)] | 12 | 6 | 5 |
10.1021_jacs.5b05252 | O(c1cc(OC)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1)C | 14 | 14 | [0.42804762 0.24296876 0.55949964 0.29218751] | [0.09168504 0.30195315 0.89475756 0.41132813] | 1H NMR | 400 MHz | CDCl3 | 6.04 (s, 2H), 3.79 (s, 3H), 3.75 (s, 6H), 1.36 (s, 12H) | null | [('s', [], '2H', 6.04, 6.04), ('s', [], '3H', 3.79, 3.79), ('s', [], '6H', 3.75, 3.75), ('s', [], '12H', 1.36, 1.36)] | 23 | 4 | 23 |
10.1021_jacs.5b05252 | O(c1cc(OC)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1)C | 14 | 14 | [0.42804762 0.24296876 0.55949964 0.29218751] | [0.09168504 0.30195315 0.89475756 0.41132813] | 13C NMR | 100 MHz | CDCl3 | 164.7, 163.3, 90.4, 83.6, 55.8, 55.4, 24.8 | null | [(164.7, None, None), (163.3, None, None), (90.4, None, None), (83.6, None, None), (55.8, None, None), (55.4, None, None), (24.8, None, None)] | 15 | 8 | 7 |
10.1021_jacs.5b05252 | Cc1[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc2c1B1OC(C)(C)C(C)(C)O1 | 14 | 14 | [0.41423964 0.43632815 0.57109837 0.48867189] | [0.09168504 0.49570315 0.89475756 0.64257812] | 1H NMR | 400 MHz | CDCl3 | 9.09 (bs, 1H), 8.07 (d, J = 8.0 Hz, 1H), 7.55 (d, J = 7.2 Hz, 1H), 7.15-7.08 (m, 1H), 2.68 (d, J = 1.2 Hz, 3H), 1.39 (s, 12H), 1.35 (s, 12H) | null | [('brs', [], '1H', 9.09, 9.09), ('d', ['8.0Hz'], '1H', 8.07, 8.07), ('d', ['7.2Hz'], '1H', 7.55, 7.55), ('m', [], '1H', 7.15, 7.08), ('d', ['1.2Hz'], '3H', 2.68, 2.68), ('s', [], '12H', 1.39, 1.39), ('s', [], '12H', 1.35, 1.35)] | 31 | 7 | 31 |
10.1021_jacs.5b05252 | Cc1[nH]c2c(B3OC(C)(C)C(C)(C)O3)cccc2c1B1OC(C)(C)C(C)(C)O1 | 14 | 14 | [0.41423964 0.43632815 0.57109837 0.48867189] | [0.09168504 0.49570315 0.89475756 0.64257812] | 13C NMR | 100 MHz | CDCl3 | 146.3, 141.9, 132.4, 128.5, 125.5, 119.9, 83.9, 82.4, 25.14, 25.13, 14.4 | null | [(146.3, None, None), (141.9, None, None), (132.4, None, None), (128.5, None, None), (125.5, None, None), (119.9, None, None), (83.9, None, None), (82.4, None, None), (25.14, None, None), (25.13, None, None), (14.4, None, None)] | 21 | 13 | 11 |
10.1021_jacs.5b05252 | CC1(C)OB(c2cc(Cl)c(B3OC(C)(C)C(C)(C)O3)c3c2OCO3)OC1(C)C | 14 | 14 | [0.41700123 0.68671879 0.56888912 0.74140629] | [0.09168504 0.74687503 0.89475756 0.87500007] | 1H NMR | 400 MHz | CDCl3 | 7.16 (s, 1H), 6.06 (s, 2H), 1.39 (s, 12H), 1.35 (s, 12H) | null | [('s', [], '1H', 7.16, 7.16), ('s', [], '2H', 6.06, 6.06), ('s', [], '12H', 1.39, 1.39), ('s', [], '12H', 1.35, 1.35)] | 27 | 4 | 27 |
10.1002_ajoc.202200048 | CC(=O)ONC(=O)C/C=C/c1ccc(C)cc1 | 2 | 2 | [0.14593488 0.44609378 0.39634587 0.50859378] | [0.41320578 0.44375001 0.8557091 0.54375003] | 1H NMR | 400 MHz | CDCl3 | 9.17 (brs, 1H), 7.26 (d, J = 8.1 Hz, 2H), 7.12 (d, J = 7.9 Hz, 2H), 6.54 (d, J = 15.8 Hz, 1H), 6.17-6.25 (m, 1H), 3.22 (d, J = 6.9 Hz, 2H), 2.33 (s, 3H), 2.21 (s, 3H) | null | [('brs', [], '1H', 9.17, 9.17), ('d', ['8.1Hz'], '2H', 7.26, 7.26), ('d', ['7.9Hz'], '2H', 7.12, 7.12), ('d', ['15.8Hz'], '1H', 6.54, 6.54), ('m', [], '1H', 6.25, 6.17), ('d', ['6.9Hz'], '2H', 3.22, 3.22), ('s', [], '3H', 2.33, 2.33), ('s', [], '3H', 2.21, 2.21)] | 15 | 8 | 15 |
10.1002_ajoc.202200048 | CC(=O)ONC(=O)C/C=C/c1ccc(C)cc1 | 2 | 2 | [0.14593488 0.44609378 0.39634587 0.50859378] | [0.41320578 0.44375001 0.8557091 0.54375003] | 13C NMR | 100 MHz | CDCl3 | 168.8, 138.0, 135.3, 133.7, 129.4, 126.4, 119.3, 37.8, 21.3, 18.4 | null | [(168.8, None, None), (138.0, None, None), (135.3, None, None), (133.7, None, None), (129.4, None, None), (126.4, None, None), (119.3, None, None), (37.8, None, None), (21.3, None, None), (18.4, None, None)] | 13 | 11 | 10 |
10.1002_ajoc.202200048 | CC(=O)ONC(=O)C/C=C/c1ccc(Br)cc1 | 2 | 2 | [0.14496751 0.65507815 0.39137081 0.71679695] | [0.40988908 0.65781256 0.85681465 0.73593756] | 13C NMR | 100 MHz | CDCl3 | 168.9, 135.4, 134.1, 131.9, 128.0, 121.9, 121.3, 37.6, 18.4 | null | [(168.9, None, None), (135.4, None, None), (134.1, None, None), (131.9, None, None), (128.0, None, None), (121.9, None, None), (121.3, None, None), (37.6, None, None), (18.4, None, None)] | 12 | 10 | 9 |
10.1002_ajoc.202200048 | [C-]#[N+]C=CC(=O)c1ccc(Br)cc1 | 3 | 3 | [0.14565849 0.68515631 0.30430739 0.74765631] | [0.32227286 0.67890629 0.85736746 0.77890631] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.86 (m, 2H), 7.67-7.70 (m, 2H), 7.55 (d, J = 11.5 Hz, 1H), 6.00 (d, J = 11.5 Hz, 1H) | null | [('m', [], '2H', 7.86, 7.82), ('m', [], '2H', 7.7, 7.67), ('d', ['11.5Hz'], '1H', 7.55, 7.55), ('d', ['11.5Hz'], '1H', 6.0, 6.0)] | 6 | 4 | 6 |
10.1002_ajoc.202200048 | [C-]#[N+]C=CC(=O)c1ccc(Br)cc1 | 3 | 3 | [0.14565849 0.68515631 0.30430739 0.74765631] | [0.32227286 0.67890629 0.85736746 0.77890631] | 13C NMR | 100 MHz | CDCl3 | 185.9, 141.2, 134.5, 132.6, 130.3, 130.1, 115.2, 109.6 | null | [(185.9, None, None), (141.2, None, None), (134.5, None, None), (132.6, None, None), (130.3, None, None), (130.1, None, None), (115.2, None, None), (109.6, None, None)] | 10 | 8 | 8 |
10.1002_anie.201411701 | CCCCc1ccc(-c2cc(OC)cc(OC)c2)s1 | 2 | 2 | [0.14995474 0.36875002 0.33387714 0.45078127] | [0.14802163 0.46015626 0.84946742 0.58203129] | 1H NMR | 400 MHz | CDCl3 | 7.11 (d, J=3.6 Hz, 1H), 6.74-6.72 (m, 3H), 6.38 (t, J=2.1 Hz, 1H), 3.83 (s, 6H), 2.82 (t, J=7.6 Hz, 2H), 1.69 (dt, J=15.2 Hz, 7.6 Hz, 2H), 1.47-1.38 (m, 2H), 0.96 (t, J=7.4 Hz, 3H) | null | [('d', ['3.6Hz'], '1H', 7.11, 7.11), ('m', [], '3H', 6.74, 6.72), ('t', ['2.1Hz'], '1H', 6.38, 6.38), ('s', [], '6H', 3.83, 3.83), ('t', ['7.6Hz'], '2H', 2.82, 2.82), ('dt', ['15.2Hz', '7.6Hz'], '2H', 1.69, 1.69), ('m', [], '2H', 1.47, 1.38), ('t', ['7.4Hz'], '3H', 0.96, 0.96)] | 20 | 9 | 20 |
10.1002_anie.201411701 | CCCCc1ccc(-c2cc(OC)cc(OC)c2)s1 | 2 | 2 | [0.14995474 0.36875002 0.33387714 0.45078127] | [0.14802163 0.46015626 0.84946742 0.58203129] | 13C NMR | 100 MHz | CDCl3 | 161.02, 145.79, 141.47, 136.63, 124.85, 123.01, 103.88, 99.19, 55.35, 33.71, 29.91, 22.16, 13.79 | null | [(161.02, None, None), (145.79, None, None), (141.47, None, None), (136.63, None, None), (124.85, None, None), (123.01, None, None), (103.88, None, None), (99.19, None, None), (55.35, None, None), (33.71, None, None), (29.91, None, None), (22.16, None, None), (13.79, None, None)] | 16 | 13 | 13 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C)s2)c1 | 2 | 2 | [0.14967859 0.59140627 0.32144995 0.67265628] | [0.14802163 0.68281254 0.85057205 0.78593753] | 1H NMR | 400 MHz | CDCl3 | 7.10 (d, J=3.5 Hz, 1H), 6.72 (d, J=2.1 Hz, 3H), 6.39 (t, J=2.1 Hz, 1H), 3.83 (s, 6H), 2.51 (s, 3H) | null | [('d', ['3.5Hz'], '1H', 7.1, 7.1), ('d', ['2.1Hz'], '3H', 6.72, 6.72), ('t', ['2.1Hz'], '1H', 6.39, 6.39), ('s', [], '6H', 3.83, 3.83), ('s', [], '3H', 2.51, 2.51)] | 14 | 6 | 14 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C)s2)c1 | 2 | 2 | [0.14967859 0.59140627 0.32144995 0.67265628] | [0.14802163 0.68281254 0.85057205 0.78593753] | 13C NMR | 100 MHz | CDCl3 | 161.02, 141.80, 139.61, 136.55, 126.04, 123.24, 103.89, 99.13, 55.35, 15.40 | null | [(161.02, None, None), (141.8, None, None), (139.61, None, None), (136.55, None, None), (126.04, None, None), (123.24, None, None), (103.89, None, None), (99.13, None, None), (55.35, None, None), (15.4, None, None)] | 13 | 10 | 10 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2ccc(-c3ccccc3)s2)c1 | 2 | 2 | [0.15105939 0.79531251 0.36922559 0.87656256] | [0.14802163 0.88750003 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 7.66-7.64 (m, 2H), 7.42-7.38 (m, 2H), 7.32-7.28 (m, 3H), 6.81 (d, J=2.2 Hz, 2H), 6.44 (t, J=2.2 Hz, 1H), 3.86 (s, 6H) | null | [('m', [], '2H', 7.66, 7.64), ('m', [], '2H', 7.42, 7.38), ('m', [], '3H', 7.32, 7.28), ('d', ['2.2Hz'], '2H', 6.81, 6.81), ('t', ['2.2Hz'], '1H', 6.44, 6.44), ('s', [], '6H', 3.86, 3.86)] | 16 | 8 | 16 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2ccc(-c3ccccc3)s2)c1 | 2 | 2 | [0.15105939 0.79531251 0.36922559 0.87656256] | [0.14802163 0.88750003 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 161.10, 143.67, 143.43, 136.10, 134.21, 128.88, 127.51, 125.59, 124.31, 123.82, 103.98, 99.64, 55.38 | null | [(161.1, None, None), (143.67, None, None), (143.43, None, None), (136.1, None, None), (134.21, None, None), (128.88, None, None), (127.51, None, None), (125.59, None, None), (124.31, None, None), (123.82, None, None), (103.98, None, None), (99.64, None, None), (55.38, None, None)] | 18 | 13 | 13 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C(C)=O)s2)c1 | 3 | 3 | [0.14995474 0.18349611 0.33663874 0.26562502] | [0.14802163 0.27460938 0.84946742 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 7.63 (d, J=4.0 Hz, 1H), 7.28 (d, J=4.0 Hz, 1H), 6.78 (d, J=2.2 Hz, 2H), 6.47 (t, J=2.2 Hz, 1H), 3.83 (s, 6H), 2.55 (s, 3H) | null | [('d', ['4.0Hz'], '1H', 7.63, 7.63), ('d', ['4.0Hz'], '1H', 7.28, 7.28), ('d', ['2.2Hz'], '2H', 6.78, 6.78), ('t', ['2.2Hz'], '1H', 6.47, 6.47), ('s', [], '6H', 3.83, 3.83), ('s', [], '3H', 2.55, 2.55)] | 14 | 6 | 14 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C(C)=O)s2)c1 | 3 | 3 | [0.14995474 0.18349611 0.33663874 0.26562502] | [0.14802163 0.27460938 0.84946742 0.38007813] | 13C NMR | 100 MHz | CDCl3 | 190.51, 161.18, 152.56, 143.04, 135.04, 133.20, 124.15, 104.54, 100.98, 55.42, 26.47 | null | [(190.51, None, None), (161.18, None, None), (152.56, None, None), (143.04, None, None), (135.04, None, None), (133.2, None, None), (124.15, None, None), (104.54, None, None), (100.98, None, None), (55.42, None, None), (26.47, None, None)] | 14 | 11 | 11 |
10.1002_anie.201411701 | COc1cc(OC)c([H])c(-c2ccc(C(=O)c3ccccc3)s2)c1 | 3 | 3 | [0.1502309 0.38359378 0.37336799 0.49140629] | [0.14857395 0.49765627 0.85001971 0.62031254] | 13C NMR | 100 MHz | CDCl3 | 187.89, 161.17, 152.98, 142.15, 137.96, 135.66, 134.97, 132.13, 129.00, 128.36, 124.09, 104.56, 101.02, 55.40 | null | [(187.89, None, None), (161.17, None, None), (152.98, None, None), (142.15, None, None), (137.96, None, None), (135.66, None, None), (134.97, None, None), (132.13, None, None), (129.0, None, None), (128.36, None, None), (124.09, None, None), (104.56, None, None), (101.02, None, None), (55.4, None, None)] | 19 | 14 | 14 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C=O)s2)c1 | 3 | 3 | [0.14995474 0.62734376 0.33553411 0.71015629] | [0.14691699 0.71953128 0.84946742 0.82500003] | 1H NMR | 400 MHz | CDCl3 | 9.88 (s, 1H), 7.71 (d, J=3.9 Hz, 1H), 7.37 (d, J=3.9 Hz, 1H), 6.79 (d, J=2.2 Hz, 2H), 6.49 (t, J=2.1 Hz, 1H), 3.84 (s, 6H) | null | [('s', [], '1H', 9.88, 9.88), ('d', ['3.9Hz'], '1H', 7.71, 7.71), ('d', ['3.9Hz'], '1H', 7.37, 7.37), ('d', ['2.2Hz'], '2H', 6.79, 6.79), ('t', ['2.1Hz'], '1H', 6.49, 6.49), ('s', [], '6H', 3.84, 3.84)] | 12 | 6 | 12 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(C=O)s2)c1 | 3 | 3 | [0.14995474 0.62734376 0.33553411 0.71015629] | [0.14691699 0.71953128 0.84946742 0.82500003] | 13C NMR | 100 MHz | CDCl3 | 182.75, 161.24, 154.10, 142.42, 137.12, 134.77, 124.38, 104.75, 101.27, 55.46 | null | [(182.75, None, None), (161.24, None, None), (154.1, None, None), (142.42, None, None), (137.12, None, None), (134.77, None, None), (124.38, None, None), (104.75, None, None), (101.27, None, None), (55.46, None, None)] | 13 | 10 | 10 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(Cl)s2)c1 | 4 | 4 | [0.14967859 0.09023438 0.32752546 0.17265626] | [0.14802163 0.18222657 0.84836274 0.28574221] | 1H NMR | 400 MHz | CDCl3 | 7.05 (d, J=3.9 Hz, 1H), 6.88 (d, J=3.6 Hz, 1H), 6.65 (d, J=2.2 Hz, 2H), 6.42 (t, J=2.2 Hz, 1H), 3.82 (s, 6H) | null | [('d', ['3.9Hz'], '1H', 7.05, 7.05), ('d', ['3.6Hz'], '1H', 6.88, 6.88), ('d', ['2.2Hz'], '2H', 6.65, 6.65), ('t', ['2.2Hz'], '1H', 6.42, 6.42), ('s', [], '6H', 3.82, 3.82)] | 11 | 5 | 11 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(Cl)s2)c1 | 4 | 4 | [0.14967859 0.09023438 0.32752546 0.17265626] | [0.14802163 0.18222657 0.84836274 0.28574221] | 13C NMR | 100 MHz | CDCl3 | 161.15, 142.75, 135.43, 129.17, 126.94, 122.53, 103.93, 99.78, 55.37 | null | [(161.15, None, None), (142.75, None, None), (135.43, None, None), (129.17, None, None), (126.94, None, None), (122.53, None, None), (103.93, None, None), (99.78, None, None), (55.37, None, None)] | 12 | 9 | 9 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(Br)s2)c1 | 4 | 4 | [0.15078323 0.29453127 0.33139171 0.37656252] | [0.1474693 0.38593751 0.84781045 0.47343753] | 1H NMR | 400 MHz | CDCl3 | 7.02 (dd, J=7.8 Hz, 2.9 Hz, 2H), 6.66 (s, 2H), 6.42 (d, J=1.5 Hz, 1H), 3.83 (s, 6H) | null | [('dd', ['7.8Hz', '2.9Hz'], '2H', 7.02, 7.02), ('s', [], '2H', 6.66, 6.66), ('d', ['1.5Hz'], '1H', 6.42, 6.42), ('s', [], '6H', 3.83, 3.83)] | 11 | 5 | 11 |
10.1002_anie.201411701 | COc1cc(OC)cc(-c2ccc(Br)s2)c1 | 4 | 4 | [0.15078323 0.29453127 0.33139171 0.37656252] | [0.1474693 0.38593751 0.84781045 0.47343753] | 13C NMR | 100 MHz | CDCl3 | 161.15, 145.70, 135.39, 130.67, 123.53, 111.47, 104.00, 99.85, 55.39 | null | [(161.15, None, None), (145.7, None, None), (135.39, None, None), (130.67, None, None), (123.53, None, None), (111.47, None, None), (104.0, None, None), (99.85, None, None), (55.39, None, None)] | 12 | 9 | 9 |
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