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_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccc3ccccc3c2)cc1 | 34 | 34 | [0.43061847 0.12714844 0.57047273 0.16933595] | [0.11719013 0.17285158 0.88555939 0.23261719] | 13C NMR | 126 MHz | CDCl3 | 145.89, 143.57, 143.04, 136.53, 133.17, 132.17, 129.84, 128.73, 128.45, 128.20, 127.56, 127.35, 127.20, 126.90, 126.49, 126.29, 126.08, 125.44, 52.52, 46.90, 26.63, 21.69 | null | [(145.89, None, None), (143.57, None, None), (143.04, None, None), (136.53, None, None), (133.17, None, None), (132.17, None, None), (129.84, None, None), (128.73, None, None), (128.45, None, None), (128.2, None, None), (127.56, None, None), (127.35, None, None), (127.2, None, None), (126.9, None, None), (126.49, None,... | 26 | 22 | 22 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2cc(C)cc(C)c2)cc1 | 34 | 34 | [0.43227683 0.3841797 0.56660326 0.44218753] | [0.114979 0.44531254 0.88445378 0.49062501] | 1H NMR | 500 MHz | CDCl3 | 7.62 (d, J = 8.2 Hz, 2H), 7.30-7.23 (m, 4H), 7.22-7.18 (m, 1H), 7.09-7.04 (m, 2H), 6.85 (s, 1H), 6.65 (s, 2H), 3.99 (t, J = 5.5 Hz, 1H), 3.55-3.45 (m, 2H), 2.43 (s, 3H), 2.23 (s, 6H), 1.65 (s, 3H) | null | [('d', ['8.2Hz'], '2H', 7.62, 7.62), ('m', [], '4H', 7.3, 7.23), ('m', [], '1H', 7.22, 7.18), ('m', [], '2H', 7.09, 7.04), ('s', [], '1H', 6.85, 6.85), ('s', [], '2H', 6.65, 6.65), ('t', ['5.5Hz'], '1H', 3.99, 3.99), ('m', [], '2H', 3.55, 3.45), ('s', [], '3H', 2.43, 2.43), ('s', [], '6H', 2.23, 2.23), ('s', [], '3H', ... | 27 | 12 | 27 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2cc(C)cc(C)c2)cc1 | 34 | 34 | [0.43227683 0.3841797 0.56660326 0.44218753] | [0.114979 0.44531254 0.88445378 0.49062501] | 13C NMR | 126 MHz | CDCl3 | 146.36, 145.46, 143.53, 138.13, 136.51, 129.83, 128.60, 128.55, 127.24, 127.21, 126.68, 125.14, 52.70, 46.51, 26.76, 21.69, 21.62 | null | [(146.36, None, None), (145.46, None, None), (143.53, None, None), (138.13, None, None), (136.51, None, None), (129.83, None, None), (128.6, None, None), (128.55, None, None), (127.24, None, None), (127.21, None, None), (126.68, None, None), (125.14, None, None), (52.7, None, None), (46.51, None, None), (26.76, None, N... | 24 | 17 | 17 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccccc2C)cc1 | 34 | 34 | [0.44609642 0.63359378 0.55444197 0.67890629] | [0.11663735 0.6824219 0.88500659 0.72617193] | 1H NMR | 500 MHz | CDCl3 | 7.60 (d, J = 8.3 Hz, 2H), 7.39-7.35 (m, 1H), 7.30-7.16 (m, 7H), 7.04-6.98 (m, 3H), 3.85 (t, J = 6.1 Hz, 1H), 3.61-3.51 (m, 2H), 2.42 (s, 3H), 1.67 (s, 3H), 1.59 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.6, 7.6), ('m', [], '1H', 7.39, 7.35), ('m', [], '7H', 7.3, 7.16), ('m', [], '3H', 7.04, 6.98), ('t', ['6.1Hz'], '1H', 3.85, 3.85), ('m', [], '2H', 3.61, 3.51), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 1.67, 1.67), ('s', [], '3H', 1.59, 1.59)] | 25 | 14 | 25 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccccc2C)cc1 | 34 | 34 | [0.44609642 0.63359378 0.55444197 0.67890629] | [0.11663735 0.6824219 0.88500659 0.72617193] | 13C NMR | 126 MHz | CDCl3 | 146.46, 143.55, 142.64, 137.10, 136.55, 133.16, 129.84, 128.88, 127.38, 127.20, 127.02, 126.56, 126.33, 126.20, 52.07, 46.91, 26.67, 21.69, 21.65 | null | [(146.46, None, None), (143.55, None, None), (142.64, None, None), (137.1, None, None), (136.55, None, None), (133.16, None, None), (129.84, None, None), (128.88, None, None), (127.38, None, None), (127.2, None, None), (127.02, None, None), (126.56, None, None), (126.33, None, None), (126.2, None, None), (52.07, None, ... | 23 | 19 | 19 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1ccc2ccccc2c1 | 35 | 35 | [0.43117122 0.12753907 0.56881437 0.16894533] | [0.11608456 0.17226564 0.88555939 0.21718751] | 1H NMR | 501 MHz | CDCl3 | 7.83-7.72 (m, 3H), 7.61-7.55 (m, 3H), 7.52-7.44 (m, 2H), 7.29-7.25 (m, 1H), 7.22 (d, J = 8.0 Hz, 2H), 3.92 (dd, J = 7.6, 4.9 Hz, 1H), 3.19-3.09 (m, 2H), 2.42 (s, 3H), 1.81-1.72 (m, 1H), 1.55 (td, J = 13.1, 4.2 Hz, 1H), 1.44 (s, 3H), 1.33-1.09 (m, 3H), 0.93-0.82 (m, 1H), 0.78 (t, J = 7.2 Hz, 3H) | null | [('m', [], '3H', 7.83, 7.72), ('m', [], '3H', 7.61, 7.55), ('m', [], '2H', 7.52, 7.44), ('m', [], '1H', 7.29, 7.25), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('dd', ['7.6Hz', '4.9Hz'], '1H', 3.92, 3.92), ('m', [], '2H', 3.19, 3.09), ('s', [], '3H', 2.42, 2.42), ('m', [], '1H', 1.81, 1.72), ('td', ['13.1Hz', '4.2Hz'], '1H', ... | 29 | 17 | 29 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 | 35 | 35 | [0.43061847 0.29726564 0.56881437 0.35625003] | [0.11663735 0.35976564 0.88500659 0.40468751] | 1H NMR | 500 MHz | CDCl3 | 7.72 (s, 1H), 7.64-7.57 (m, 4H), 7.26 (d, J = 7.9 Hz, 2H), 4.20-4.12 (m, 1H), 3.19-3.03 (m, 2H), 2.42 (s, 3H), 1.74-1.48 (m, 2H), 1.38 (s, 3H), 1.30-1.03 (m, 3H), 0.89-0.72 (m, 1H), 0.80 (t, J = 7.2 Hz, 3H) | null | [('s', [], '1H', 7.72, 7.72), ('m', [], '4H', 7.64, 7.57), ('d', ['7.9Hz'], '2H', 7.26, 7.26), ('m', [], '1H', 4.2, 4.12), ('m', [], '2H', 3.19, 3.03), ('s', [], '3H', 2.42, 2.42), ('m', [], '2H', 1.74, 1.48), ('s', [], '3H', 1.38, 1.38), ('m', [], '3H', 1.3, 1.03), ('m', [], '1H', 0.89, 0.72), ('t', ['7.2Hz'], '3H', 0... | 25 | 12 | 25 |
10.1021_jacs.5b02503 | CCCCC(C)(CNS(=O)(=O)c1ccc(C)cc1)c1cc2c(cc1)CCCC2 | 35 | 35 | [0.43117122 0.46875004 0.56936717 0.50937502] | [0.11608456 0.51406251 0.886665 0.55781254] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.2 Hz, 2H), 7.31-7.25 (m, 2H), 6.96 (d, J = 7.9 Hz, 1H), 6.88-6.19 (m, 2H), 3.94 (t, J = 6.2 Hz, 1H), 3.04-2.93 (m, 2H), 2.79-2.62 (m, 4H), 2.43 (s, 3H), 1.79 (t, J = 2.9 Hz, 4H), 1.61 (td, J = 13.2, 12.8, 4.5 Hz, 1H), 1.44 (td, J = 12.7, 4.1 Hz, 1H), 1.32-1.03 (m, 6H), 1.00-0.85 (m, 1H), 0.80 (t, J = 7.1... | null | [('d', ['8.2Hz'], '2H', 7.63, 7.63), ('m', [], '2H', 7.31, 7.25), ('d', ['7.9Hz'], '1H', 6.96, 6.96), ('m', [], '2H', 6.88, 6.19), ('t', ['6.2Hz'], '1H', 3.94, 3.94), ('m', [], '2H', 3.04, 2.93), ('m', [], '4H', 2.79, 2.62), ('s', [], '3H', 2.43, 2.43), ('t', ['2.9Hz'], '4H', 1.79, 1.79), ('td', ['13.2Hz', '12.8Hz', '4... | 33 | 17 | 33 |
10.1021_jacs.5b02503 | Cc1ccc(S(=O)(=O)NCC(C)(c2ccccc2)c2ccc(OC)cc2)cc1 | 35 | 35 | [0.42840733 0.63828131 0.57157829 0.68359382] | [0.11719013 0.68671879 0.88445378 0.73203131] | 1H NMR | 500 MHz | CDCl3 | 7.63 (d, J = 8.3 Hz, 2H), 7.33-7.16 (m, 5H), 7.12-7.03 (m, 2H), 7.03-6.94 (m, 2H), 6.82-6.75 (m, 2H), 4.03-3.95 (m, 1H), 3.79 (s, 3H), 3.56-3.43 (m, 2H), 2.43 (s, 3H), 1.65 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.63, 7.63), ('m', [], '5H', 7.33, 7.16), ('m', [], '2H', 7.12, 7.03), ('m', [], '2H', 7.03, 6.94), ('m', [], '2H', 6.82, 6.75), ('m', [], '1H', 4.03, 3.95), ('s', [], '3H', 3.79, 3.79), ('m', [], '2H', 3.56, 3.43), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 1.65, 1.65)] | 25 | 12 | 25 |
10.1021_jacs.5b02503 | CCCCC(CNS(=O)(=O)c1ccc(C)cc1)c1c(C)cccc1 | 36 | 36 | [0.44830753 0.12753907 0.55333642 0.17402344] | [0.11719013 0.17734375 0.88445378 0.23632814] | 1H NMR | 500 MHz | CDCl3 | 7.67 (d, J = 8.2 Hz, 2H), 7.32 (d, J = 8.1 Hz, 2H), 7.19-7.11 (m, 3H), 6.99-6.94 (m, 1H), 4.12 (dd, J = 8.7, 3.7 Hz, 1H), 3.29 (m, 1H), 3.11 (m, 1H), 3.03-2.94 (m, 1H), 2.46 (s, 3H), 2.28 (s, 3H), 1.62 (m, 1H), 1.54-1.44 (m, 1H), 1.33-1.03 (m, 4H), 0.83 (t, J = 7.2 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.67, 7.67), ('d', ['8.1Hz'], '2H', 7.32, 7.32), ('m', [], '3H', 7.19, 7.11), ('m', [], '1H', 6.99, 6.94), ('dd', ['8.7Hz', '3.7Hz'], '1H', 4.12, 4.12), ('m', [], '1H', 3.29, 3.29), ('m', [], '1H', 3.11, 3.11), ('m', [], '1H', 3.03, 2.94), ('s', [], '3H', 2.46, 2.46), ('s', [], '3H', 2.28, 2.28)... | 27 | 15 | 27 |
10.1039_c4cc06522k | c1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2ccccc2)C4=O)cc1 | 2 | 2 | [0.56888912 0.08657227 0.65615555 0.2185547 ] | [0.11709173 0.25351565 0.87929265 0.3464844 ] | 1H NMR | 300 MHz | CDCl3 | 8.77 (4H, s, Naphthyl-H), 7.57-7.54 (4H, m, Ph-H), 7.35-7.28 (6H, m, Ph-H), 5.39 (4H, s, CH2) | 1H NMR values correspond to literature values, except for the aliphatic methylene resonance which was previously reported at 3.7. | [('s', [], '4H', 8.77, 8.77), ('m', [], '4H', 7.57, 7.54), ('m', [], '6H', 7.35, 7.28), ('s', [], '4H', 5.39, 5.39)] | 18 | 5 | 18 |
10.1039_c4cc06522k | c1ccc(CN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(Cc2ccccc2)C4=O)cc1 | 2 | 2 | [0.56888912 0.08657227 0.65615555 0.2185547 ] | [0.11709173 0.25351565 0.87929265 0.3464844 ] | 13C NMR | 75 MHz | CDCl3 | 162.8, 136.5, 131.1, 129.1, 128.5, 127.8, 126.7, 126.6, 44.0 | none | [(162.8, None, None), (136.5, None, None), (131.1, None, None), (129.1, None, None), (128.5, None, None), (127.8, None, None), (126.7, None, None), (126.6, None, None), (44.0, None, None)] | 28 | 9 | 9 |
10.1039_c4cc06522k | CCCCN1C(=O)c2cc(-c3ccccc3)c3c4c(cc(-c5ccccc5)c(c24)C1=O)C(=O)N(C(c1ccccc1)c1ccccc1)C3=O | 11 | 11 | [0.59760972 0.1350586 0.77877052 0.28281252] | [0.11764406 0.31796877 0.87874031 0.41132813] | 13C NMR | 75 MHz | CDCl3 | 162.7, 162.5, 162.4, 162.2, 147.7, 147.6, 140.4, 139.9, 138.0, 136.3, 135.7, 130.1, 128.9, 128.8, 128.4, 128.3, 128.3, 128.1, 127.9, 127.8, 127.4, 127.3, 127.0, 125.7, 125.7, 123.5, 59.7, 40.8, 30.0, 20.3, 13.8 | none | [(162.7, None, None), (162.5, None, None), (162.4, None, None), (162.2, None, None), (147.7, None, None), (147.6, None, None), (140.4, None, None), (139.9, None, None), (138.0, None, None), (136.3, None, None), (135.7, None, None), (130.1, None, None), (128.9, None, None), (128.8, None, None), (128.4, None, None), (128... | 43 | 31 | 31 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13338516 0.11718751 0.28361607 0.19101563] | [0.12592885 0.11601563 0.86935094 0.3681641 ] | 1H NMR | 300 MHz | CDCl3 | 7.31-7.29 (m, 1H), 7.20-7.09 (m, 5H), 6.91 (d, 2H, J = 8.1 Hz), 6.72 (t, 1H, J = 7.3 Hz), 5.11 (d, 1H, J = 20.1 Hz), 4.05-3.78 (m, 5H), 3.60-3.52 (m, 1H), 3.05-2.89 (m, 2H), 1.17 (t, 3H, J = 7.1 Hz), 1.06 (t, 3H, J = 7.1 Hz) | null | [('m', [], '1H', 7.31, 7.29), ('m', [], '5H', 7.2, 7.09), ('d', ['8.1Hz'], '2H', 6.91, 6.91), ('t', ['7.3Hz'], '1H', 6.72, 6.72), ('d', ['20.1Hz'], '1H', 5.11, 5.11), ('m', [], '5H', 4.05, 3.78), ('m', [], '1H', 3.6, 3.52), ('m', [], '2H', 3.05, 2.89), ('t', ['7.1Hz'], '3H', 1.17, 1.17), ('t', ['7.1Hz'], '3H', 1.06, 1.... | 24 | 12 | 24 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13338516 0.11718751 0.28361607 0.19101563] | [0.12592885 0.11601563 0.86935094 0.3681641 ] | 13C NMR | 75 MHz | CDCl3 | 149.3 (d, J = 5.6 Hz), 136.4 (d, J = 5.4 Hz), 130.6, 129.1 (2C), 128.7 (d, J = 2.3 Hz), 128.1 (d, J = 4.6 Hz), 127.4 (d, J = 3.4 Hz), 125.8 (d, J = 2.6 Hz), 118.5, 114.8 (2C), 63.3 (d, J = 7.2 Hz), 62.3 (d, J = 7.7 Hz), 58.8 (d, J = 159.3 Hz), 43.5, 26.7, 16.4 (d, J = 5.6 Hz), 16.3 (d, J = 6.0 Hz) | null | [(149.3, 'd', 5.6), (136.4, 'd', 5.4), (130.6, None, None), (129.1, None, None), (128.7, 'd', 2.3), (128.1, 'd', 4.6), (127.4, 'd', 3.4), (125.8, 'd', 2.6), (118.5, None, None), (114.8, None, None), (63.3, 'd', 7.2), (62.3, 'd', 7.7), (58.8, 'd', 159.3), (43.5, None, None), (26.7, None, None), (16.4, 'd', 5.6), (16.3, ... | 19 | 15 | 17 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13366132 0.42578129 0.30791814 0.49921879] | [0.12703349 0.42500001 0.86990318 0.70156251] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.29 (m, 1H), 7.19-7.07 (m, 3H), 6.90-6.82 (m, 4H), 4.98 (d, 1H, J = 20.3 Hz), 4.02-3.81 (m, 5H), 3.49-3.44 (m, 1H), 3.01-2.84 (m, 2H), 1.17 (t, 3H, J = 7.1 Hz), 1.08 (t, 3H, J = 7.1 Hz) | null | [('m', [], '1H', 7.31, 7.29), ('m', [], '3H', 7.19, 7.07), ('m', [], '4H', 6.9, 6.82), ('d', ['20.3Hz'], '1H', 4.98, 4.98), ('m', [], '5H', 4.02, 3.81), ('m', [], '1H', 3.49, 3.44), ('m', [], '2H', 3.01, 2.84), ('t', ['7.1Hz'], '3H', 1.17, 1.17), ('t', ['7.1Hz'], '3H', 1.08, 1.08)] | 23 | 11 | 23 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13366132 0.42578129 0.30791814 0.49921879] | [0.12703349 0.42500001 0.86990318 0.70156251] | 13C NMR | 100 MHz | CDCl3 | 156.4 (d, J = 238.0 Hz), 146.1 (dd, J = 1.9, 6.6 Hz), 136.3 (d, J = 5.6 Hz), 130.4, 128.8 (d, J = 2.5 Hz), 128.1 (d, J = 4.5 Hz), 127.4 (d, J = 3.4 Hz), 125.9 (d, J = 2.9 Hz), 116.5 (d, J = 7.4 Hz), 115.4 (d, J =22.1 Hz), 63.2 (d, J = 7.2 Hz), 62.3 (d, J = 7.6 Hz), 59.3 (d, J = 159.0 Hz), 44.3, 26.5, 16.4 (d, J = 5.6 H... | null | [(156.4, 'd', 238.0), (146.1, 'dd', [1.9, 6.6]), (136.3, 'd', 5.6), (130.4, None, None), (128.8, 'd', 2.5), (128.1, 'd', 4.5), (127.4, 'd', 3.4), (125.9, 'd', 2.9), (116.5, 'd', 7.4), (115.4, 'd', 22.1), (63.2, 'd', 7.2), (62.3, 'd', 7.6), (59.3, 'd', 159.0), (44.3, None, None), (26.5, None, None), (16.4, 'd', 5.6), (1... | 19 | 15 | 17 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13366132 0.42578129 0.30791814 0.49921879] | [0.12703349 0.42500001 0.86990318 0.70156251] | 31P NMR | 121 MHz | CDCl3 | 22.0 | null | [(22.0, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13366132 0.42578129 0.30791814 0.49921879] | [0.12703349 0.42500001 0.86990318 0.70156251] | 19F NMR | 376 MHz | CDCl3 | -126.3 | null | [(-126.3, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(Br)=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13366132 0.75625001 0.31592676 0.82890628] | [0.33332483 0.77851567 0.86603701 0.84375007] | 1H NMR | 300 MHz | CDCl3 | 7.29-7.23 (m, 3H), 7.15-7.11 (m, 3H), 6.79-6.76 (m, 2H), 5.03 (d, 1H, J = 19.2 Hz), 4.06-3.74 (m, 5H), 3.50-3.42 (m, 1H), 3.17-3.04 (m, 1H), 2.95-2.87 (m, 1H), 1.16 (t, 3H, J = 7.1 Hz), 1.07 (t, 3H, J = 7.1 Hz) | null | [('m', [], '3H', 7.29, 7.23), ('m', [], '3H', 7.15, 7.11), ('m', [], '2H', 6.79, 6.76), ('d', ['19.2Hz'], '1H', 5.03, 5.03), ('m', [], '5H', 4.06, 3.74), ('m', [], '1H', 3.5, 3.42), ('m', [], '1H', 3.17, 3.04), ('m', [], '1H', 2.95, 2.87), ('t', ['7.1Hz'], '3H', 1.16, 1.16), ('t', ['7.1Hz'], '3H', 1.07, 1.07)] | 23 | 11 | 23 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(Br)=CC=2)CCC2C1=CC=CC=2)(OCC)OCC | 1 | 1 | [0.13366132 0.75625001 0.31592676 0.82890628] | [0.33332483 0.77851567 0.86603701 0.84375007] | 31P NMR | 121 MHz | CDCl3 | 21.8 | null | [(21.8, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O(P(=O)(OCC)C1c2ccccc2CCN1c1ccc(CC)cc1)CC | 2 | 2 | [0.13366132 0.23710939 0.31288899 0.31054688] | [0.12813812 0.23789065 0.87045552 0.5105469 ] | 1H NMR | 300 MHz | CDCl3 | 7.32-7.28 (m, 1H), 7.12-7.06 (m, 3H), 7.02-6.99 (m, 2H), 6.85-6.82 (m, 2H), 5.06 (d, 1H, J = 20.7 Hz), 4.07-3.80 (m, 5H), 3.57-3.50 (m, 1H), 2.94-2.90 (m, 2H), 2.48 (q, J = 7.6 Hz, 2H), 1.18 (t, 3H, J = 7.1 Hz), 1.11 (t, 3H, J = 7.6 Hz), 1.07 (t, 3H, J = 7.1 Hz) | null | [('m', [], '1H', 7.32, 7.28), ('m', [], '3H', 7.12, 7.06), ('m', [], '2H', 7.02, 6.99), ('m', [], '2H', 6.85, 6.82), ('d', ['20.7Hz'], '1H', 5.06, 5.06), ('m', [], '5H', 4.07, 3.8), ('m', [], '1H', 3.57, 3.5), ('m', [], '2H', 2.94, 2.9), ('q', ['7.6Hz'], '2H', 2.48, 2.48), ('t', ['7.1Hz'], '3H', 1.18, 1.18), ('t', ['7.... | 28 | 13 | 28 |
10.1039_c1cc12907d | O(P(=O)(OCC)C1c2ccccc2CCN1c1ccc(CC)cc1)CC | 2 | 2 | [0.13366132 0.23710939 0.31288899 0.31054688] | [0.12813812 0.23789065 0.87045552 0.5105469 ] | 13C NMR | 75 MHz | CDCl3 | 147.6 (d, J = 6.9 Hz), 136.4 (d, J = 5.6 Hz), 134.5, 130.6, 128.8 (d, J = 2.5 Hz), 128.4 (2C), 128.1 (d, J = 4.5 Hz), 127.3 (d, J = 3.5 Hz), 125.8 (d, J = 2.9 Hz), 115.3 (2C), 63.3 (d, J = 7.2 Hz), 62.2 (d, J = 7.6 Hz), 59.1 (d, J = 159.3 Hz), 43.7, 27.8, 26.5, 16.5 (d, J = 5.6 Hz), 16.4 (d, J = 6.0 Hz), 15.8 | null | [(147.6, 'd', 6.9), (136.4, 'd', 5.6), (134.5, None, None), (130.6, None, None), (128.8, 'd', 2.5), (128.4, None, None), (128.1, 'd', 4.5), (127.3, 'd', 3.5), (125.8, 'd', 2.9), (115.3, None, None), (63.3, 'd', 7.2), (62.2, 'd', 7.6), (59.1, 'd', 159.3), (43.7, None, None), (27.8, None, None), (26.5, None, None), (16.5... | 21 | 17 | 19 |
10.1039_c1cc12907d | O(P(=O)(OCC)C1c2ccccc2CCN1c1ccc(CC)cc1)CC | 2 | 2 | [0.13366132 0.23710939 0.31288899 0.31054688] | [0.12813812 0.23789065 0.87045552 0.5105469 ] | 31P NMR | 121 MHz | CDCl3 | 22.2 | null | [(22.2, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | CC(C)OP(=O)(C1N(c2ccccc2)CCc2c1cccc2)OC(C)C | 2 | 2 | [0.13338516 0.56953129 0.28085448 0.64140628] | [0.29493861 0.56757817 0.86161839 0.65351567] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.31 (m, 1H), 7.18-7.04 (m, 5H), 6.88 (d, 2H, J = 8.3 Hz), 6.69 (t, 1H, J = 7.3 Hz), 5.06 (d, 1H, J = 21.2 Hz), 4.59-4.51 (m, 2H), 4.02-3.95 (m, 1H), 3.61-3.55 (m, 1H), 2.96-2.90 (m, 2H), 1.22 (t, 6H, J = 6.4 Hz), 1.08 (d, 3H, J = 6.2 Hz), 0.87 (d, 3H, J = 6.2 Hz) | null | [('m', [], '1H', 7.34, 7.31), ('m', [], '5H', 7.18, 7.04), ('d', ['8.3Hz'], '2H', 6.88, 6.88), ('t', ['7.3Hz'], '1H', 6.69, 6.69), ('d', ['21.2Hz'], '1H', 5.06, 5.06), ('m', [], '2H', 4.59, 4.51), ('m', [], '1H', 4.02, 3.95), ('m', [], '1H', 3.61, 3.55), ('m', [], '2H', 2.96, 2.9), ('t', ['6.4Hz'], '6H', 1.22, 1.22), (... | 28 | 12 | 28 |
10.1039_c1cc12907d | CC(C)OP(=O)(C1N(c2ccccc2)CCc2c1cccc2)OC(C)C | 2 | 2 | [0.13338516 0.56953129 0.28085448 0.64140628] | [0.29493861 0.56757817 0.86161839 0.65351567] | 13C NMR | 100 MHz | CDCl3 | 149.5 (d, J = 6.6 Hz), 136.4 (d, J = 5.6 Hz), 130.9 (d, J = 1.4 Hz), 129.0 (2C), 128.7 (d, J = 2.6 Hz), 128.4 (d, J = 4.6 Hz), 127.2 (d, J = 4.6 Hz), 125.6 (d, J = 2.8 Hz), 118.3, 115.1 (2C), 72.2 (d, J = 7.8 Hz), 70.8 (d, J = 8.2 Hz), 58.8 (d, J = 164.9 Hz), 43.5, 26.6, 24.6 (d, J = 2.9 Hz), 24.1 (d, J = 3.2 Hz), 23.7... | null | [(149.5, 'd', 6.6), (136.4, 'd', 5.6), (130.9, 'd', 1.4), (129.0, None, None), (128.7, 'd', 2.6), (128.4, 'd', 4.6), (127.2, 'd', 4.6), (125.6, 'd', 2.8), (118.3, None, None), (115.1, None, None), (72.2, 'd', 7.8), (70.8, 'd', 8.2), (58.8, 'd', 164.9), (43.5, None, None), (26.6, None, None), (24.6, 'd', 2.9), (24.1, 'd... | 21 | 15 | 19 |
10.1039_c1cc12907d | CC(C)OP(=O)(C1N(c2ccccc2)CCc2c1cccc2)OC(C)C | 2 | 2 | [0.13338516 0.56953129 0.28085448 0.64140628] | [0.29493861 0.56757817 0.86161839 0.65351567] | 31P NMR | 121 MHz | CDCl3 | 22.0 | null | [(22.0, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OCCCC)OCCCC | 3 | 3 | [0.133109 0.11621095 0.28168296 0.18808594] | [0.2977002 0.11640626 0.86548467 0.20156251] | 1H NMR | 400 MHz | CDCl3 | 7.31-7.29 (m, 1H), 7.19-7.06 (m, 5H), 6.90 (d, 2H, J = 8.3 Hz), 6.71 (t, 1H, J = 7.3 Hz), 5.12 (d, 1H, J = 19.9 Hz), 3.98-3.86 (m, 3H), 3.84-3.78 (m, 1H), 3.76-3.68 (m, 1H), 3.59-3.53 (m, 1H), 3.02-2.89 (m, 2H), 1.52-1.45 (m, 2H), 1.41-1.34 (m, 2H), 1.30-1.13 (m, 4H), 0.81 (t, 3H, J = 7.4 Hz), 0.74 (t, 3H, J = 7.4 Hz) | null | [('m', [], '1H', 7.31, 7.29), ('m', [], '5H', 7.19, 7.06), ('d', ['8.3Hz'], '2H', 6.9, 6.9), ('t', ['7.3Hz'], '1H', 6.71, 6.71), ('d', ['19.9Hz'], '1H', 5.12, 5.12), ('m', [], '3H', 3.98, 3.86), ('m', [], '1H', 3.84, 3.78), ('m', [], '1H', 3.76, 3.68), ('m', [], '1H', 3.59, 3.53), ('m', [], '2H', 3.02, 2.89), ('m', [],... | 32 | 14 | 32 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OCCCC)OCCCC | 3 | 3 | [0.133109 0.11621095 0.28168296 0.18808594] | [0.2977002 0.11640626 0.86548467 0.20156251] | 13C NMR | 100 MHz | CDCl3 | 149.3 (d, J = 5.6 Hz), 136.3 (d, J = 5.6 Hz), 130.7, 129.1 (2C), 128.7 (d, J = 2.6 Hz), 128.1 (d, J = 4.6 Hz), 127.4 (d, J = 3.4 Hz), 125.8 (d, J = 2.7 Hz), 118.4, 114.8 (2C), 66.9 (d, J = 7.6 Hz), 65.9 (d, J = 8.0 Hz), 58.7 (d, J = 158.6 Hz), 43.4, 32.6 (d, J = 5.9 Hz), 32.5 (d, J = 6.1 Hz, 2C), 26.8, 18.6 (d, J = 6.2... | null | [(149.3, 'd', 5.6), (136.3, 'd', 5.6), (130.7, None, None), (129.1, None, None), (128.7, 'd', 2.6), (128.1, 'd', 4.6), (127.4, 'd', 3.4), (125.8, 'd', 2.7), (118.4, None, None), (114.8, None, None), (66.9, 'd', 7.6), (65.9, 'd', 8.0), (58.7, 'd', 158.6), (43.4, None, None), (32.6, 'd', 5.9), (32.5, 'd', 6.1), (26.8, No... | 23 | 17 | 19 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OCCCC)OCCCC | 3 | 3 | [0.133109 0.11621095 0.28168296 0.18808594] | [0.2977002 0.11640626 0.86548467 0.20156251] | 31P NMR | 121 MHz | CDCl3 | 23.3 | null | [(23.3, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13338516 0.44453126 0.28361607 0.51718752] | [0.3004618 0.44843751 0.86382775 0.53437504] | 1H NMR | 300 MHz | CDCl3 | 7.46-7.42 (m, 1H), 7.22-6.93 (m, 16H), 6.80-6.74 (m, 2H), 5.52 (d, 1H, J = 19.9 Hz), 4.03-3.94 (m, 1H), 3.62-3.55 (m, 1H), 2.97-2.95 (m, 2H) | null | [('m', [], '1H', 7.46, 7.42), ('m', [], '16H', 7.22, 6.93), ('m', [], '2H', 6.8, 6.74), ('d', ['19.9Hz'], '1H', 5.52, 5.52), ('m', [], '1H', 4.03, 3.94), ('m', [], '1H', 3.62, 3.55), ('m', [], '2H', 2.97, 2.95)] | 24 | 13 | 24 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13338516 0.44453126 0.28361607 0.51718752] | [0.3004618 0.44843751 0.86382775 0.53437504] | 13C NMR | 75 MHz | CDCl3 | 150.7 (d, J = 10.4 Hz), 150.3 (d, J = 11.4 Hz), 149.2 (d, J = 6.9 Hz), 136.7 (d, J = 5.9 Hz), 129.6 (2C), 129.4 (2C), 129.3, 129.2 (2C), 129.0 (d, J = 2.6 Hz), 128.4 (d, J = 4.9 Hz), 127.9 (d, J = 3.7 Hz), 126.2 (d, J = 2.8 Hz), 125.0, 124.8, 120.6 (d, J = 4.1 Hz, 2C), 120.3 (d, J = 4.1 Hz, 2C), 119.1, 115.4 (2C), 59.1... | null | [(150.7, 'd', 10.4), (150.3, 'd', 11.4), (149.2, 'd', 6.9), (136.7, 'd', 5.9), (129.6, None, None), (129.4, None, None), (129.3, None, None), (129.2, None, None), (129.0, 'd', 2.6), (128.4, 'd', 4.9), (127.9, 'd', 3.7), (126.2, 'd', 2.8), (125.0, None, None), (124.8, None, None), (120.6, 'd', 4.1), (120.3, 'd', 4.1), (... | 27 | 17 | 21 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13338516 0.44453126 0.28361607 0.51718752] | [0.3004618 0.44843751 0.86382775 0.53437504] | 31P NMR | 121 MHz | CDCl3 | 14.7 | null | [(14.7, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13393749 0.76250003 0.30819428 0.83593757] | [0.32559235 0.76328131 0.86935094 0.84296879] | 1H NMR | 300 MHz | CDCl3 | 7.46-7.43 (m, 1H), 7.20-6.80 (m, 17H), 5.37 (d, 1H, J = 20.5 Hz), 4.03-3.94 (m, 1H), 3.52-3.44 (m, 1H), 2.92-2.87 (m, 2H) | null | [('m', [], '1H', 7.46, 7.43), ('m', [], '17H', 7.2, 6.8), ('d', ['20.5Hz'], '1H', 5.37, 5.37), ('m', [], '1H', 4.03, 3.94), ('m', [], '1H', 3.52, 3.44), ('m', [], '2H', 2.92, 2.87)] | 23 | 12 | 23 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13393749 0.76250003 0.30819428 0.83593757] | [0.32559235 0.76328131 0.86935094 0.84296879] | 13C NMR | 75 MHz | CDCl3 | 156.8 (d, J = 238.6 Hz), 150.8 (d, J = 10.5 Hz), 150.2 (d, J = 11.0 Hz), 146.0 (dd, J = 2.0, 8.0 Hz), 136.8 (d, J = 6.2 Hz), 129.6 (2C), 129.5 (2C), 129.2, 129.1 (d, J = 2.6 Hz), 128.4 (d, J = 4.9 Hz), 128.0 (d, J = 3.7 Hz), 126.3 (d, J = 2.9 Hz), 125.0, 124.8, 120.6 | null | [(156.8, 'd', 238.6), (150.8, 'd', 10.5), (150.2, 'd', 11.0), (146.0, 'dd', [2.0, 8.0]), (136.8, 'd', 6.2), (129.6, None, None), (129.5, None, None), (129.2, None, None), (129.1, 'd', 2.6), (128.4, 'd', 4.9), (128.0, 'd', 3.7), (126.3, 'd', 2.9), (125.0, None, None), (124.8, None, None), (120.6, None, None)] | 27 | 17 | 15 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13393749 0.76250003 0.30819428 0.83593757] | [0.32559235 0.76328131 0.86935094 0.84296879] | 31P NMR | 121 MHz | CDCl3 | 14.4 | null | [(14.4, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(F)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 3 | 3 | [0.13393749 0.76250003 0.30819428 0.83593757] | [0.32559235 0.76328131 0.86935094 0.84296879] | 19F NMR | 376 MHz | CDCl3 | -125.1 | null | [(-125.1, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(Br)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | 4 | [0.13421364 0.24492189 0.31426979 0.31835938] | [0.12813812 0.24414064 0.87045552 0.48750004] | 1H NMR | 300 MHz | CDCl3 | 7.44-7.41 (m, 1H), 7.28-6.90 (m, 13H), 6.83-6.76 (m, 4H), 5.43 (d, 1H, J = 19.1 Hz), 3.98-3.89 (m, 1H), 3.54-3.46 (m, 1H), 3.08-3.02 (m, 1H), 2.96-2.87 (m, 1H) | null | [('m', [], '1H', 7.44, 7.41), ('m', [], '13H', 7.28, 6.9), ('m', [], '4H', 6.83, 6.76), ('d', ['19.1Hz'], '1H', 5.43, 5.43), ('m', [], '1H', 3.98, 3.89), ('m', [], '1H', 3.54, 3.46), ('m', [], '1H', 3.08, 3.02), ('m', [], '1H', 2.96, 2.87)] | 23 | 12 | 23 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(Br)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | 4 | [0.13421364 0.24492189 0.31426979 0.31835938] | [0.12813812 0.24414064 0.87045552 0.48750004] | 13C NMR | 75 MHz | CDCl3 | 150.6 (d, J = 10.5 Hz), 150.2 (d, J = 11.3 Hz), 148.2 (d, J = 5.8 Hz), 136.5 (d, J = 5.6 Hz), 132.0 (2C), 129.6 (2C), 129.5 (2C), 129.3, 129.0 (d, J = 2.6 Hz), 128.4 (d, J = 5.0 Hz), 128.1 (d, J = 3.6 Hz), 126.4 (d, J = 2.6 Hz), 125.1, 124.9, 120.5 (d, J = 4.1 Hz, 2C), 120.2 (d, J = 4.1 Hz, 2C), 116.8 (2C), 111.1, 59.1... | null | [(150.6, 'd', 10.5), (150.2, 'd', 11.3), (148.2, 'd', 5.8), (136.5, 'd', 5.6), (132.0, None, None), (129.6, None, None), (129.5, None, None), (129.3, None, None), (129.0, 'd', 2.6), (128.4, 'd', 5.0), (128.1, 'd', 3.6), (126.4, 'd', 2.6), (125.1, None, None), (124.9, None, None), (120.5, 'd', 4.1), (120.2, 'd', 4.1), (... | 27 | 17 | 21 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(Br)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | 4 | [0.13421364 0.24492189 0.31426979 0.31835938] | [0.12813812 0.24414064 0.87045552 0.48750004] | 31P NMR | 121 MHz | CDCl3 | 14.2 | null | [(14.2, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(CC)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | 4 | [0.13338516 0.54804692 0.31316516 0.62226567] | [0.13089972 0.54335939 0.86658935 0.79570315] | 1H NMR | 300 MHz | CDCl3 | 7.46-7.43 (m, 1H), 7.20-6.93 (m, 13H), 6.90-6.79 (m, 4H), 5.46 (d, 1H, J = 20.6 Hz), 4.03-3.94 (m, 1H), 3.60-3.52 (m, 1H), 2.94-2.89 (m, 2H), 2.49 (q, 2H, J = 7.6 Hz), 1.12 (t, 3H, J = 7.6 Hz) | null | [('m', [], '1H', 7.46, 7.43), ('m', [], '13H', 7.2, 6.93), ('m', [], '4H', 6.9, 6.79), ('d', ['20.6Hz'], '1H', 5.46, 5.46), ('m', [], '1H', 4.03, 3.94), ('m', [], '1H', 3.6, 3.52), ('m', [], '2H', 2.94, 2.89), ('q', ['7.6Hz'], '2H', 2.49, 2.49), ('t', ['7.6Hz'], '3H', 1.12, 1.12)] | 28 | 14 | 28 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(CC)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | 4 | [0.13338516 0.54804692 0.31316516 0.62226567] | [0.13089972 0.54335939 0.86658935 0.79570315] | 13C NMR | 75 MHz | CDCl3 | 150.8 (d, J = 10.6 Hz), 150.3 (d, J = 10.9 Hz), 147.4 (d, J = 7.6 Hz), 136.8 (d, J = 5.8 Hz), 135.3, 129.6 (2C), 129.4 (2C), 129.1 (d, J = 2.5 Hz), 128.6 (2C), 128.4 (d, J = 4.9 Hz), 127.8 (d, J = 3.7 Hz), 126.1 (d, J = 2.8 Hz), 125.0, 124.8, 120.7 (d, J = 4.1 Hz, 2C), 120.4 (d, J = 4.1 Hz, 2C), 116.0 (2C), 115.3, 59.4... | null | [(150.8, 'd', 10.6), (150.3, 'd', 10.9), (147.4, 'd', 7.6), (136.8, 'd', 5.8), (135.3, None, None), (129.6, None, None), (129.4, None, None), (129.1, 'd', 2.5), (128.6, None, None), (128.4, 'd', 4.9), (127.8, 'd', 3.7), (126.1, 'd', 2.8), (125.0, None, None), (124.8, None, None), (120.7, 'd', 4.1), (120.4, 'd', 4.1), (... | 29 | 19 | 23 |
10.1039_c1cc12907d | O=P(C1N(C2C=CC(CC)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 4 | 4 | [0.13338516 0.54804692 0.31316516 0.62226567] | [0.13089972 0.54335939 0.86658935 0.79570315] | 31P NMR | 121 MHz | CDCl3 | 14.8 | null | [(14.8, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O(C)C1C(N2C(P(OC3C=CC=CC=3)(OC3C=CC=CC=3)=O)C3C(=CC=CC=3)CC2)=CC=CC=1 | 6 | 6 | [0.13338516 0.11816407 0.30570885 0.19101563] | [0.12813812 0.11679688 0.86603701 0.3685547 ] | 1H NMR | 300 MHz | CDCl3 | 7.53-7.49 (m, 1H), 7.18-7.07 (m, 7H), 7.03-6.77 (m, 10H), 5.49 (d, 1H, J = 21.0 Hz), 4.11-4.01 (m, 1H), 3.72 (s, 3H), 3.65-3.57 (m, 1H), 2.91-2.83 (m, 1H), 2.77-2.68 (m, 1H) | null | [('m', [], '1H', 7.53, 7.49), ('m', [], '7H', 7.18, 7.07), ('m', [], '10H', 7.03, 6.77), ('d', ['21.0Hz'], '1H', 5.49, 5.49), ('m', [], '1H', 4.11, 4.01), ('s', [], '3H', 3.72, 3.72), ('m', [], '1H', 3.65, 3.57), ('m', [], '1H', 2.91, 2.83), ('m', [], '1H', 2.77, 2.68)] | 26 | 15 | 26 |
10.1039_c1cc12907d | O(C)C1C(N2C(P(OC3C=CC=CC=3)(OC3C=CC=CC=3)=O)C3C(=CC=CC=3)CC2)=CC=CC=1 | 6 | 6 | [0.13338516 0.11816407 0.30570885 0.19101563] | [0.12813812 0.11679688 0.86603701 0.3685547 ] | 13C NMR | 75 MHz | CDCl3 | 152.6, 150.7 (d, J = 10.5 Hz), 150.4 (d, J = 10.9 Hz), 139.6 (d, J = 8.4 Hz), 136.2 (d, J = 6.4 Hz), 130.1, 129.6, 129.4 (2C), 129.3 (2C), 128.5 (d, J = 4.2 Hz), 127.5 (d, J = 3.7 Hz), 125.8 (d, J = 3.3 Hz), 124.7, 124.6, 123.5, 122.1, 120.9, 120.6 (d, J = 4.1 Hz, 4C), 111.7, 59.1 (d, J = 147.7 Hz), 55.4, 44.8, 26.7 | null | [(152.6, None, None), (150.7, 'd', 10.5), (150.4, 'd', 10.9), (139.6, 'd', 8.4), (136.2, 'd', 6.4), (130.1, None, None), (129.6, None, None), (129.4, None, None), (129.3, None, None), (128.5, 'd', 4.2), (127.5, 'd', 3.7), (125.8, 'd', 3.3), (124.7, None, None), (124.6, None, None), (123.5, None, None), (122.1, None, No... | 28 | 20 | 23 |
10.1039_c1cc12907d | O(C)C1C(N2C(P(OC3C=CC=CC=3)(OC3C=CC=CC=3)=O)C3C(=CC=CC=3)CC2)=CC=CC=1 | 6 | 6 | [0.13338516 0.11816407 0.30570885 0.19101563] | [0.12813812 0.11679688 0.86603701 0.3685547 ] | 31P NMR | 121 MHz | CDCl3 | 16.1 | null | [(16.1, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2=C(C)C=CC=C2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 6 | 6 | [0.13338516 0.42812501 0.28278759 0.50312504] | [0.12758581 0.42500001 0.86935094 0.65390631] | 1H NMR | 300 MHz | CDCl3 | 7.57-7.53 (m, 1H), 7.18-7.10 (m, 8H), 7.03-6.78 (m, 9H), 5.10 (d, 1H, J = 25.1 Hz), 4.07-3.98 (m, 1H), 3.22-3.15 (m, 1H), 2.82-2.59 (m, 2H), 2.22 (s, 3H) | null | [('m', [], '1H', 7.57, 7.53), ('m', [], '8H', 7.18, 7.1), ('m', [], '9H', 7.03, 6.78), ('d', ['25.1Hz'], '1H', 5.1, 5.1), ('m', [], '1H', 4.07, 3.98), ('m', [], '1H', 3.22, 3.15), ('m', [], '2H', 2.82, 2.59), ('s', [], '3H', 2.22, 2.22)] | 26 | 15 | 26 |
10.1039_c1cc12907d | O=P(C1N(C2=C(C)C=CC=C2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 6 | 6 | [0.13338516 0.42812501 0.28278759 0.50312504] | [0.12758581 0.42500001 0.86935094 0.65390631] | 13C NMR | 75 MHz | CDCl3 | 150.9 (d, J = 10.7 Hz), 150.5 (d, J = 10.6 Hz), 150.1 (d, J = 12.3 Hz), 137.0 (d, J = 6.8 Hz), 133.7, 131.3, 129.5 (5C), 129.3 (d, J = 1.5 Hz), 128.5 (d, J = 4.0 Hz), 127.5 (d, J = 3.7 Hz), 126.6, 126.1 (d, J = 3.2 Hz), 124.8, 124.7, 124.1, 122.7, 120.6 (d, J = 4.1 Hz, 2C), 120.4 (d, J = 4.2 Hz, 2C), 60.3 (d, J = 160.4... | null | [(150.9, 'd', 10.7), (150.5, 'd', 10.6), (150.1, 'd', 12.3), (137.0, 'd', 6.8), (133.7, None, None), (131.3, None, None), (129.5, None, None), (129.3, 'd', 1.5), (128.5, 'd', 4.0), (127.5, 'd', 3.7), (126.6, None, None), (126.1, 'd', 3.2), (124.8, None, None), (124.7, None, None), (124.1, None, None), (122.7, None, Non... | 28 | 20 | 22 |
10.1039_c1cc12907d | O=P(C1N(C2=C(C)C=CC=C2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 6 | 6 | [0.13338516 0.42812501 0.28278759 0.50312504] | [0.12758581 0.42500001 0.86935094 0.65390631] | 31P NMR | 121 MHz | CDCl3 | 14.8 | null | [(14.8, None, None)] | 1 | 1 | 1 |
10.1039_c1cc12907d | O=P(C1N(C2C=C3C(C=CC=C3)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 6 | 6 | [0.13338516 0.71015629 0.31979298 0.78359376] | [0.33581025 0.73125003 0.86714158 0.79531251] | 1H NMR | 300 MHz | CDCl3 | 7.70-6.50 (m, 5H), 7.20-6.94 (m, 14 H), 6.82-6.78 (m, 2H), 5.66 (d, 1H, J = 20.7 Hz), 4.15-4.07 (m, 1H), 3.79-3.71 (m, 1H), 3.01-2.96 (m, 2H) | null | [('m', [], '5H', 7.7, 6.5), ('m', [], '14H', 7.2, 6.94), ('m', [], '2H', 6.82, 6.78), ('d', ['20.7Hz'], '1H', 5.66, 5.66), ('m', [], '1H', 4.15, 4.07), ('m', [], '1H', 3.79, 3.71), ('m', [], '2H', 3.01, 2.96)] | 26 | 17 | 26 |
10.1039_c1cc12907d | O=P(C1N(C2C=C3C(C=CC=C3)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 6 | 6 | [0.13338516 0.71015629 0.31979298 0.78359376] | [0.33581025 0.73125003 0.86714158 0.79531251] | 13C NMR | 75 MHz | CDCl3 | 150.8 (d, J = 10.6 Hz), 150.3 (d, J = 11.1 Hz), 147.0 (d, J = 7.3 Hz), 136.6 (d, J = 5.7 Hz), 134.6, 132.1, 129.6 (2C), 129.4 (2C), 129.2 (d, J = 2.4 Hz), 129.1, 128.5 (d, J = 4.9 Hz), 128.1, 128.0 (d, J = 3.7 Hz), 127.4, 126.6, 126.4, 126.3, 125.1, 124.9, 123.2, 120.6 (d, J = 4.1 Hz, 2C), 120.3 (d, J = 4.1 Hz, 2C), 11... | null | [(150.8, 'd', 10.6), (150.3, 'd', 11.1), (147.0, 'd', 7.3), (136.6, 'd', 5.7), (134.6, None, None), (132.1, None, None), (129.6, None, None), (129.4, None, None), (129.2, 'd', 2.4), (129.1, None, None), (128.5, 'd', 4.9), (128.1, None, None), (128.0, 'd', 3.7), (127.4, None, None), (126.6, None, None), (126.4, None, No... | 31 | 23 | 27 |
10.1039_c1cc12907d | O=P(C1N(C2C=C3C(C=CC=C3)=CC=2)CCC2C1=CC=CC=2)(OC1C=CC=CC=1)OC1C=CC=CC=1 | 6 | 6 | [0.13338516 0.71015629 0.31979298 0.78359376] | [0.33581025 0.73125003 0.86714158 0.79531251] | 31P NMR | 121 MHz | CDCl3 | 14.6 | null | [(14.6, None, None)] | 1 | 1 | 1 |
10.1002_adsc.201200654 | Cc1ccc(S(=O)(=O)/N=c2/c(C3CC3)c(-c3ccc(Cl)cc3)nc3ccccn23)cc1 | 3 | 3 | [0.13653756 0.4402344 0.27915575 0.5542969 ] | [0.36732473 0.45859377 0.88445378 0.54921876] | 13C NMR | 75 MHz | CDCl3 | 12.6, 13.9, 21.4, 117.8, 119.9, 125.7, 126.9, 128.4, 128.6, 129.1, 131.5, 135.9, 136.5, 137.2, 141.1, 144.1, 147.7, 153.1, 165.4 | null | [(12.6, None, None), (13.9, None, None), (21.4, None, None), (117.8, None, None), (119.9, None, None), (125.7, None, None), (126.9, None, None), (128.4, None, None), (128.6, None, None), (129.1, None, None), (131.5, None, None), (135.9, None, None), (136.5, None, None), (137.2, None, None), (141.1, None, None), (144.1,... | 24 | 19 | 19 |
10.1002_adsc.201200654 | Cc1ccc(S(=O)(=O)N=c2c(-c3ccccc3)c(-c3cccc(Cl)c3)nc3ccccn23)cc1 | 3 | 3 | [0.15312106 0.6171875 0.27362791 0.74843751] | [0.36760113 0.64453125 0.88390108 0.74921879] | 13C NMR | 75 MHz | CDCl3 | 21.5, 118.6, 120.8, 125.5, 126.4, 127.1, 128.1, 128.5, 128.8, 128.9, 129.1, 129.7, 130.7, 131.6, 131.9, 132.3, 133.7, 133.8, 137.3, 138.0, 139.1, 141.0, 142.8, 143.6, 149.1, 150.2, 162.0 | null | [(21.5, None, None), (118.6, None, None), (120.8, None, None), (125.5, None, None), (126.4, None, None), (127.1, None, None), (128.1, None, None), (128.5, None, None), (128.8, None, None), (128.9, None, None), (129.1, None, None), (129.7, None, None), (130.7, None, None), (131.6, None, None), (131.9, None, None), (132.... | 27 | 23 | 27 |
10.1002_adsc.201200654 | COc1ccc(-c2nc3ccccn3c(=NS(=O)(=O)c3ccc(C)cc3)c2-c2ccccc2)cc1 | 4 | 4 | [0.1517391 0.67929693 0.28136686 0.77460942] | [0.36704835 0.67187507 0.84244226 0.70937501] | 13C NMR | 75 MHz | CDCl3 | 21.3, 55.2, 113.3, 117.9, 121.5, 125.5, 126.9, 127.9, 127.9, 128.7, 130.3, 131.2, 131.6, 131.8, 134.8, 136.8, 140.5, 143.1, 149.1, 150.8, 160.7, 164.4 | null | [(21.3, None, None), (55.2, None, None), (113.3, None, None), (117.9, None, None), (121.5, None, None), (125.5, None, None), (126.9, None, None), (127.9, None, None), (127.9, None, None), (128.7, None, None), (130.3, None, None), (131.2, None, None), (131.6, None, None), (131.8, None, None), (134.8, None, None), (136.8... | 28 | 22 | 22 |
10.1021_acs.orglett.2c02927 | O(CCc1c(C(CCC=C)(C(=O)OC)C(=O)OC)[nH]c2ccccc12)[Si](C)(C)C(C)(C)C | 1 | 1 | [0.18309391 0.56796877 0.31813604 0.64296876] | [0.1474693 0.21718751 0.84891508 0.39960938] | 1H NMR | 600 MHz | CDCl3 | 10.18 (s, 1H), 7.61 (d, J = 7.8 Hz, 1H), 7.39 (d, J = 7.8 Hz, 1H), 7.20 (t, J = 7.2 Hz, 1H), 7.12 (t, J = 7.2 Hz, 1H), 5.73-5.66 (m, 1H), 4.96 (dd, J = 17.4, 10.8 Hz, 2H), 3.80 (s, 6H), 3.74 (t, J = 7.8 Hz, 2H), 2.93 (t, J = 7.8 Hz, 2H), 2.51-2.49 (m, 2H), 1.88-1.84 (m, 2H), 0.93 (s, 9H), 0.08 (s, 6H) | null | [('s', [], '1H', 10.18, 10.18), ('d', ['7.8Hz'], '1H', 7.61, 7.61), ('d', ['7.8Hz'], '1H', 7.39, 7.39), ('t', ['7.2Hz'], '1H', 7.2, 7.2), ('t', ['7.2Hz'], '1H', 7.12, 7.12), ('m', [], '1H', 5.73, 5.66), ('dd', ['17.4Hz', '10.8Hz'], '2H', 4.96, 4.96), ('s', [], '6H', 3.8, 3.8), ('t', ['7.8Hz'], '2H', 3.74, 3.74), ('t', ... | 37 | 14 | 37 |
10.1021_acs.orglett.2c02927 | O(CCc1c(C(CCC=C)(C(=O)OC)C(=O)OC)[nH]c2ccccc12)[Si](C)(C)C(C)(C)C | 1 | 1 | [0.18309391 0.56796877 0.31813604 0.64296876] | [0.1474693 0.21718751 0.84891508 0.39960938] | 13C NMR | 151 MHz | CDCl3 | 170.5, 136.6, 134.4, 129.1, 128.6, 122.0, 119.3, 119.0, 115.4, 111.2, 109.1, 63.1, 57.4, 53.1, 36.3, 28.6, 28.2, 26.0, 18.4,-5.2 | null | [(170.5, None, None), (136.6, None, None), (134.4, None, None), (129.1, None, None), (128.6, None, None), (122.0, None, None), (119.3, None, None), (119.0, None, None), (115.4, None, None), (111.2, None, None), (109.1, None, None), (63.1, None, None), (57.4, None, None), (53.1, None, None), (36.3, None, None), (28.6, N... | 25 | 20 | 20 |
10.1002_adsc.201600670 | c1(-c2cc(O)c(C)c(OC)c2O)ccccc1 | 7 | 7 | [0.17191571 0.25703126 0.2639542 0.31484376] | [0.30513657 0.23828127 0.85128682 0.34296876] | 1H NMR | 400 MHz | CDCl3 | 7.54 (d, J=7.5, 2H), 7.40 (d, J=7.4, 2H), 7.31 (d, J=7.2, 1H), 6.57 (s, 1H), 5.59 (s, 1H), 5.46 (m, 1H), 3.80 (s, 3H), 2.23 (s, 3H) | null | [('d', "['7.5Hz']", '2H', 7.54, 7.54), ('d', "['7.4Hz']", '2H', 7.4, 7.4), ('d', "['7.2Hz']", '1H', 7.31, 7.31), ('s', [], '1H', 6.57, 6.57), ('s', [], '1H', 5.59, 5.59), ('m', [], '1H', 5.46, 5.46), ('s', [], '3H', 3.8, 3.8), ('s', [], '3H', 2.23, 2.23)] | 14 | 8 | 14 |
10.1002_adsc.201600670 | c1(-c2cc(O)c(C)c(OC)c2O)ccccc1 | 7 | 7 | [0.17191571 0.25703126 0.2639542 0.31484376] | [0.30513657 0.23828127 0.85128682 0.34296876] | 13C NMR | 101 MHz | CDCl3 | 147.47, 146.17, 139.97, 137.43, 129.01, 128.36, 127.17, 125.63, 117.25, 111.82, 60.94, 9.83 | null | [(147.47, None, None), (146.17, None, None), (139.97, None, None), (137.43, None, None), (129.01, None, None), (128.36, None, None), (127.17, None, None), (125.63, None, None), (117.25, None, None), (111.82, None, None), (60.94, None, None), (9.83, None, None)] | 14 | 12 | 12 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(C)C1=O | 7 | 7 | [0.16749345 0.40664064 0.26423058 0.45429688] | [0.297674 0.3837891 0.85018126 0.47109376] | 1H NMR | 400 MHz | CDCl3 | 4.64 (s, 1H), 4.07 (s, 3H), 1.85-1.77 (m, 1H), 1.73-1.65 (m, 1H), 1.61 (s, 3H), 1.25-1.15 (m, 4H), 0.80 (t, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 4.64, 4.64), ('s', [], '3H', 4.07, 4.07), ('m', [], '1H', 1.85, 1.77), ('m', [], '1H', 1.73, 1.65), ('s', [], '3H', 1.61, 1.61), ('m', [], '4H', 1.25, 1.15), ('t', ['7.0Hz'], '3H', 0.8, 0.8)] | 16 | 7 | 16 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(C)C1=O | 7 | 7 | [0.16749345 0.40664064 0.26423058 0.45429688] | [0.297674 0.3837891 0.85018126 0.47109376] | 13C NMR | 101 MHz | CDCl3 | 195.01, 184.44, 122.24, 91.16, 59.35, 32.40, 27.19, 22.78, 13.88, 6.29 | null | [(195.01, None, None), (184.44, None, None), (122.24, None, None), (91.16, None, None), (59.35, None, None), (32.4, None, None), (27.19, None, None), (22.78, None, None), (13.88, None, None), (6.29, None, None)] | 10 | 10 | 10 |
10.1002_adsc.201600670 | CCC1(O)C(OC)=C(C)C1=O | 7 | 7 | [0.17744355 0.52890627 0.26865286 0.57265626] | [0.31232277 0.51367191 0.85183962 0.58398441] | 1H NMR | 400 MHz | CDCl3 | 4.48 (s, 1H), 4.08 (s, 3H), 1.91-1.84 (m, 1H), 1.80-1.73 (m, 1H), 1.64 (s, 3H), 0.83 (t, J = 7.4 Hz, 3H) | null | [('s', [], '1H', 4.48, 4.48), ('s', [], '3H', 4.08, 4.08), ('m', [], '1H', 1.91, 1.84), ('m', [], '1H', 1.8, 1.73), ('s', [], '3H', 1.64, 1.64), ('t', ['7.4Hz'], '3H', 0.83, 0.83)] | 12 | 5 | 12 |
10.1002_adsc.201600670 | CCC1(O)C(OC)=C(C)C1=O | 7 | 7 | [0.17744355 0.52890627 0.26865286 0.57265626] | [0.31232277 0.51367191 0.85183962 0.58398441] | 13C NMR | 101 MHz | CDCl3 | 194.99, 184.21, 122.58, 92.01, 59.44, 25.67, 9.46, 6.39 | null | [(194.99, None, None), (184.21, None, None), (122.58, None, None), (92.01, None, None), (59.44, None, None), (25.67, None, None), (9.46, None, None), (6.39, None, None)] | 8 | 8 | 8 |
10.1002_adsc.201600670 | COC1=C(C(C)(C)C)C(=O)C1(C)O | 7 | 7 | [0.18020747 0.66562506 0.2669945 0.70937501] | [0.30403101 0.6433594 0.85018126 0.71210942] | 1H NMR | 400 MHz | CDCl3 | 5.11 (s, 1H), 4.13 (s, 3H), 1.60 (s, 3H), 1.12 (s, 9H) | null | [('s', [], '1H', 5.11, 5.11), ('s', [], '3H', 4.13, 4.13), ('s', [], '3H', 1.6, 1.6), ('s', [], '9H', 1.12, 1.12)] | 16 | 4 | 16 |
10.1002_adsc.201600670 | COC1=C(C(C)(C)C)C(=O)C1(C)O | 7 | 7 | [0.18020747 0.66562506 0.2669945 0.70937501] | [0.30403101 0.6433594 0.85018126 0.71210942] | 13C NMR | 101 MHz | CDCl3 | 194.50, 183.64, 133.41, 87.79, 58.94, 30.78, 28.09, 20.61 | null | [(194.5, None, None), (183.64, None, None), (133.41, None, None), (87.79, None, None), (58.94, None, None), (30.78, None, None), (28.09, None, None), (20.61, None, None)] | 10 | 8 | 8 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(C(C)C)C1=O | 7 | 7 | [0.1721921 0.79375003 0.26561254 0.83750006] | [0.30099069 0.77226565 0.84907565 0.87812504] | 1H NMR | 400 MHz | CDCl3 | 4.98 (s, 1H), 4.04 (s, 3H), 2.45-2.38 (m, 1H), 1.96-1.88 (m, 1H), 1.75-1.67 (m, 1H), 1.28-1.22 (m, 2H), 1.19-1.14 (m, 2H), 1.05 (d, J = 6.6 Hz, 6H), 0.81 (t, J = 6.8 Hz, 3H) | null | [('s', [], '1H', 4.98, 4.98), ('s', [], '3H', 4.04, 4.04), ('m', [], '1H', 2.45, 2.38), ('m', [], '1H', 1.96, 1.88), ('m', [], '1H', 1.75, 1.67), ('m', [], '2H', 1.28, 1.22), ('m', [], '2H', 1.19, 1.14), ('d', ['6.6Hz'], '6H', 1.05, 1.05), ('t', ['6.8Hz'], '3H', 0.81, 0.81)] | 20 | 8 | 20 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(C(C)C)C1=O | 7 | 7 | [0.1721921 0.79375003 0.26561254 0.83750006] | [0.30099069 0.77226565 0.84907565 0.87812504] | 13C NMR | 101 MHz | CDCl3 | 194.05, 182.86, 132.47, 91.52, 58.99, 32.78, 27.59, 23.73, 22.71, 20.47, 20.42, 13.89 | null | [(194.05, None, None), (182.86, None, None), (132.47, None, None), (91.52, None, None), (58.99, None, None), (32.78, None, None), (27.59, None, None), (23.73, None, None), (22.71, None, None), (20.47, None, None), (20.42, None, None), (13.89, None, None)] | 12 | 11 | 12 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(CC)C1=O | 8 | 8 | [0.1721921 0.25546877 0.25925552 0.29609376] | [0.30486017 0.23554688 0.85128682 0.32421875] | 1H NMR | 400 MHz | CDCl3 | 4.35 (s, 1H), 4.10 (s, 3H), 2.09 (q, J = 7.3 Hz, 2H), 1.95-1.87 (m, 1H), 1.79-1.72 (m, 1H), 1.31-1.22 (m, 4H), 1.06 (t, J = 7.4 Hz, 3H), 0.86 (t, J = 6.7 Hz, 3H) | null | [('s', [], '1H', 4.35, 4.35), ('s', [], '3H', 4.1, 4.1), ('q', ['7.3Hz'], '2H', 2.09, 2.09), ('m', [], '1H', 1.95, 1.87), ('m', [], '1H', 1.79, 1.72), ('m', [], '4H', 1.31, 1.22), ('t', ['7.4Hz'], '3H', 1.06, 1.06), ('t', ['6.7Hz'], '3H', 0.86, 0.86)] | 18 | 8 | 18 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(CC)C1=O | 8 | 8 | [0.1721921 0.25546877 0.25925552 0.29609376] | [0.30486017 0.23554688 0.85128682 0.32421875] | 13C NMR | 101 MHz | CDCl3 | 194.77, 183.72, 128.21, 91.25, 59.17, 32.45, 27.35, 22.73, 15.26, 13.87, 12.22 | null | [(194.77, None, None), (183.72, None, None), (128.21, None, None), (91.25, None, None), (59.17, None, None), (32.45, None, None), (27.35, None, None), (22.73, None, None), (15.26, None, None), (13.87, None, None), (12.22, None, None)] | 11 | 11 | 11 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC(C)C)=C(c2ccccc2)C1=O | 8 | 8 | [0.16998097 0.38730471 0.26450698 0.43437503] | [0.31066441 0.36562501 0.84907565 0.45390628] | 1H NMR | 400 MHz | CDCl3 | 7.75 (d, J = 7.5 Hz,2H), 7.35 (t, J = 7.4 Hz,2H), 7.28 (d, J = 7.3 Hz,1H), 5.38 (s, 1H), 5.23-5.17 (m, 1H), 2.22 (t, J = 11.6 Hz, 1H), 1.97 (t, J = 11.4 Hz, 1H), 1.59 (d, J = 6.0 Hz, 3H), 1.53 (d, J = 6.2 Hz, 3H), 1.40-1.37 (m, 4H), 0.93 (t, J = 6.8 Hz, 3H) | null | [('d', ['7.5Hz'], '2H', 7.75, 7.75), ('t', ['7.4Hz'], '2H', 7.35, 7.35), ('d', ['7.3Hz'], '1H', 7.28, 7.28), ('s', [], '1H', 5.38, 5.38), ('m', [], '1H', 5.23, 5.17), ('t', ['11.6Hz'], '1H', 2.22, 2.22), ('t', ['11.4Hz'], '1H', 1.97, 1.97), ('d', ['6.0Hz'], '3H', 1.59, 1.59), ('d', ['6.2Hz'], '3H', 1.53, 1.53), ('m', [... | 22 | 10 | 22 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC(C)C)=C(c2ccccc2)C1=O | 8 | 8 | [0.16998097 0.38730471 0.26450698 0.43437503] | [0.31066441 0.36562501 0.84907565 0.45390628] | 13C NMR | 101 MHz | CDCl3 | 192.18, 182.32, 128.83, 128.32, 127.66, 126.80, 123.17, 93.11, 78.70, 33.67, 27.54, 23.17, 23.07, 22.79, 13.93 | null | [(192.18, None, None), (182.32, None, None), (128.83, None, None), (128.32, None, None), (127.66, None, None), (126.8, None, None), (123.17, None, None), (93.11, None, None), (78.7, None, None), (33.67, None, None), (27.54, None, None), (23.17, None, None), (23.07, None, None), (22.79, None, None), (13.93, None, None)] | 17 | 14 | 15 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC(C)C)=C(C)C1=O | 8 | 8 | [0.17495602 0.55039065 0.27114037 0.59492192] | [0.31176996 0.53281252 0.84907565 0.62109375] | 1H NMR | 400 MHz | CDCl3 | 4.80-4.74 (m, 1H), 4.38 (s, 1H),1.84-1.76 (m, 1H), 1.73-1.66 (m, 1H), 1.61 (s, 3H), 1.37 (d, J = 2.5 Hz, 3H), 1.35 (d, J = 2.6 Hz, 3H), 1.26-1.17 (m, 4H), 0.81 (t, J = 6.9 Hz, 3H) | null | [('m', [], '1H', 4.8, 4.74), ('s', [], '1H', 4.38, 4.38), ('m', [], '1H', 1.84, 1.76), ('m', [], '1H', 1.73, 1.66), ('s', [], '3H', 1.61, 1.61), ('d', ['2.5Hz'], '3H', 1.37, 1.37), ('d', ['2.6Hz'], '3H', 1.35, 1.35), ('m', [], '4H', 1.26, 1.17), ('t', ['6.9Hz'], '3H', 0.81, 0.81)] | 20 | 8 | 20 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC(C)C)=C(C)C1=O | 8 | 8 | [0.17495602 0.55039065 0.27114037 0.59492192] | [0.31176996 0.53281252 0.84907565 0.62109375] | 13C NMR | 101 MHz | CDCl3 | 195.12, 183.13, 120.80, 91.24, 76.51, 32.31, 27.10, 22.82, 22.69, 22.49, 13.93, 6.71 | null | [(195.12, None, None), (183.13, None, None), (120.8, None, None), (91.24, None, None), (76.51, None, None), (32.31, None, None), (27.1, None, None), (22.82, None, None), (22.69, None, None), (22.49, None, None), (13.93, None, None), (6.71, None, None)] | 12 | 11 | 12 |
10.1002_adsc.201600670 | CC1=C(C)C(C)(O)C1=O | 8 | 8 | [0.18214222 0.69843754 0.26174306 0.74218757] | [0.30513657 0.68046878 0.84907565 0.74921879] | 1H NMR | 400 MHz | CDCl3 | 3.21 (s, 1H), 2.15 (s, 3H), 1.71 (s, 3H), 1.46 (s, 3H) | null | [('s', [], '1H', 3.21, 3.21), ('s', [], '3H', 2.15, 2.15), ('s', [], '3H', 1.71, 1.71), ('s', [], '3H', 1.46, 1.46)] | 10 | 4 | 10 |
10.1002_adsc.201600670 | CC1=C(C)C(C)(O)C1=O | 8 | 8 | [0.18214222 0.69843754 0.26174306 0.74218757] | [0.30513657 0.68046878 0.84907565 0.74921879] | 13C NMR | 101 MHz | CDCl3 | 197.47, 180.59, 146.97, 90.81, 18.96, 10.20, 7.49 | null | [(197.47, None, None), (180.59, None, None), (146.97, None, None), (90.81, None, None), (18.96, None, None), (10.2, None, None), (7.49, None, None)] | 7 | 7 | 7 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(OC)C1=O | 8 | 8 | [0.17302128 0.82656251 0.2600847 0.87031254] | [0.29905596 0.81015631 0.84962845 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 4.10 (s, 3H), 3.90 (s, 3H), 3.64 (s, 1H), 1.86-1.75 (m, 2H), 1.35-1.24 (m, 4H), 0.86 (t, J = 6.8 Hz, 3H) | null | [('s', [], '3H', 4.1, 4.1), ('s', [], '3H', 3.9, 3.9), ('s', [], '1H', 3.64, 3.64), ('m', [], '2H', 1.86, 1.75), ('m', [], '4H', 1.35, 1.24), ('t', ['6.8Hz'], '3H', 0.86, 0.86)] | 16 | 7 | 16 |
10.1002_adsc.201600670 | CCCCC1(O)C(OC)=C(OC)C1=O | 8 | 8 | [0.17302128 0.82656251 0.2600847 0.87031254] | [0.29905596 0.81015631 0.84962845 0.88046881] | 13C NMR | 101 MHz | CDCl3 | 187.75, 168.45, 133.66, 86.70, 60.13, 58.50, 32.57, 27.30, 22.88, 14.00 | null | [(187.75, None, None), (168.45, None, None), (133.66, None, None), (86.7, None, None), (60.13, None, None), (58.5, None, None), (32.57, None, None), (27.3, None, None), (22.88, None, None), (14.0, None, None)] | 10 | 10 | 10 |
10.1002_adsc.201600670 | COC1=C(C)C(=O)C1(c1ccccc1)O | 9 | 9 | [0.1757852 0.25078126 0.26450698 0.29765626] | [0.30430739 0.23476564 0.85018126 0.3230469 ] | 1H NMR | 400 MHz | CDCl3 | 7.50 (d, J = 7.3 Hz,2H), 7.39 (t, J = 7.4 Hz, 2H), 7.33 (t, J = 7.4 Hz, 1H), 5.26 (s, 1H), 3.99 (s, 3H), 1.79 (s, 3H) | null | [('d', ['7.3Hz'], '2H', 7.5, 7.5), ('t', ['7.4Hz'], '2H', 7.39, 7.39), ('t', ['7.4Hz'], '1H', 7.33, 7.33), ('s', [], '1H', 5.26, 5.26), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 1.79, 1.79)] | 12 | 6 | 12 |
10.1002_adsc.201600670 | COC1=C(C)C(=O)C1(c1ccccc1)O | 9 | 9 | [0.1757852 0.25078126 0.26450698 0.29765626] | [0.30430739 0.23476564 0.85018126 0.3230469 ] | 13C NMR | 101 MHz | CDCl3 | 191.93, 182.94, 136.93, 128.56, 128.13, 125.67, 124.92, 92.10, 59.78, 6.38 | null | [(191.93, None, None), (182.94, None, None), (136.93, None, None), (128.56, None, None), (128.13, None, None), (125.67, None, None), (124.92, None, None), (92.1, None, None), (59.78, None, None), (6.38, None, None)] | 12 | 10 | 10 |
10.1002_adsc.201600670 | COC1=C(C)C(=O)C1(O)c1ccc(C)cc1 | 9 | 9 | [0.17771994 0.67421876 0.2639542 0.75546881] | [0.30900605 0.66171881 0.84962845 0.74921879] | 1H NMR | 400 MHz | CDCl3 | 7.39 (d, J = 7.4 Hz, 2H), 7.20 (d, J = 7.0 Hz, 2H), 5.22 (s, 1H), 3.99 (s, 3H), 2.38 (s, 3H), 1.78 (s, 3H) | null | [('d', ['7.4Hz'], '2H', 7.39, 7.39), ('d', ['7.0Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 5.22, 5.22), ('s', [], '3H', 3.99, 3.99), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 1.78, 1.78)] | 14 | 6 | 14 |
10.1002_adsc.201600670 | COC1=C(C)C(=O)C1(O)c1ccc(C)cc1 | 9 | 9 | [0.17771994 0.67421876 0.2639542 0.75546881] | [0.30900605 0.66171881 0.84962845 0.74921879] | 13C NMR | 101 MHz | CDCl3 | 192.07, 183.08, 137.75, 134.04, 129.18, 125.57, 124.67, 92.02, 59.66, 21.14, 6.29 | null | [(192.07, None, None), (183.08, None, None), (137.75, None, None), (134.04, None, None), (129.18, None, None), (125.57, None, None), (124.67, None, None), (92.02, None, None), (59.66, None, None), (21.14, None, None), (6.29, None, None)] | 13 | 11 | 11 |
10.1002_adsc.201600670 | CC(C)OC1=C(C)C(=O)C1(C#Cc1ccccc1)O | 9 | 9 | [0.16362396 0.82109378 0.25317491 0.89296876] | [0.28302523 0.81093751 0.84907565 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 7.44 (d, J = 6.4 Hz, 2H), 7.31 (d, J = 6.7 Hz, 3H), 5.25-5.14 (m, 1H), 1.71 (s, 3H), 1.54 (d, J = 5.5 Hz, 3H), 1.50 (d, J = 5.6 Hz, 3H) | null | [('d', ['6.4Hz'], '2H', 7.44, 7.44), ('d', ['6.7Hz'], '3H', 7.31, 7.31), ('m', [], '1H', 5.25, 5.14), ('s', [], '3H', 1.71, 1.71), ('d', ['5.5Hz'], '3H', 1.54, 1.54), ('d', ['5.6Hz'], '3H', 1.5, 1.5)] | 16 | 7 | 15 |
10.1002_adsc.201600670 | CC(C)OC1=C(C)C(=O)C1(C#Cc1ccccc1)O | 9 | 9 | [0.16362396 0.82109378 0.25317491 0.89296876] | [0.28302523 0.81093751 0.84907565 0.89843757] | 13C NMR | 101 MHz | CDCl3 | 188.11, 180.64, 131.84, 128.87, 128.29, 124.38, 121.92, 89.35, 83.53, 83.32, 78.61, 23.05, 22.75, 6.58 | null | [(188.11, None, None), (180.64, None, None), (131.84, None, None), (128.87, None, None), (128.29, None, None), (124.38, None, None), (121.92, None, None), (89.35, None, None), (83.53, None, None), (83.32, None, None), (78.61, None, None), (23.05, None, None), (22.75, None, None), (6.58, None, None)] | 16 | 13 | 14 |
10.1002_adsc.201600670 | O(C1=C(C)C(=O)C1(O)C#Cc1ccc(OC)cc1)C(C)C | 10 | 10 | [0.17412685 0.13925782 0.26257224 0.24062501] | [0.30043791 0.12500001 0.84907565 0.23007813] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 8.2 Hz, 2H), 6.79 (d, J = 8.3 Hz, 2H), 5.20-5.14 (m, 1H), 5.07 (s, 1H), 3.78 (s, 3H), 1.67 (s, 3H), 1.50 (d, J = 6 Hz, 3H), 1.47 (d, J = 6 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.35, 7.35), ('d', ['8.3Hz'], '2H', 6.79, 6.79), ('m', [], '1H', 5.2, 5.14), ('s', [], '1H', 5.07, 5.07), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 1.67, 1.67), ('d', ['6Hz'], '3H', 1.5, 1.5), ('d', ['6Hz'], '3H', 1.47, 1.47)] | 18 | 7 | 18 |
10.1002_adsc.201600670 | O(C1=C(C)C(=O)C1(O)C#Cc1ccc(OC)cc1)C(C)C | 10 | 10 | [0.17412685 0.13925782 0.26257224 0.24062501] | [0.30043791 0.12500001 0.84907565 0.23007813] | 13C NMR | 101 MHz | CDCl3 | 188.35, 180.89, 159.85, 133.29, 124.08, 114.00, 113.83, 89.25, 83.34, 82.23, 78.39, 55.26, 22.97, 22.67, 6.47 | null | [(188.35, None, None), (180.89, None, None), (159.85, None, None), (133.29, None, None), (124.08, None, None), (114.0, None, None), (113.83, None, None), (89.25, None, None), (83.34, None, None), (82.23, None, None), (78.39, None, None), (55.26, None, None), (22.97, None, None), (22.67, None, None), (6.47, None, None)] | 17 | 14 | 15 |
10.1002_adsc.201600670 | CCCCC#CC1(O)C(=O)C(C)=C1OC(C)C | 10 | 10 | [0.17191571 0.30078127 0.26423058 0.37500004] | [0.30320183 0.29257815 0.84907565 0.39726565] | 1H NMR | 400 MHz | CDCl3 | 5.05-4.99 (m, 1H), 4.84 (s, 1H), 2.14 (t, J = 6.7 Hz, 2H), 1.52 (s, 3H), 1.37 (m, 2H), 1.36 (d, J = 6.6 Hz, 3H), 1.34 (d, J = 7.4 Hz, 3H),1.30-1.25 (m, 2H), 0.78 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 5.05, 4.99), ('s', [], '1H', 4.84, 4.84), ('t', ['6.7Hz'], '2H', 2.14, 2.14), ('s', [], '3H', 1.52, 1.52), ('m', [], '2H', 1.37, 1.37), ('d', ['6.6Hz'], '3H', 1.36, 1.36), ('d', ['7.4Hz'], '3H', 1.34, 1.34), ('m', [], '2H', 1.3, 1.25), ('t', ['7.2Hz'], '3H', 0.78, 0.78)] | 20 | 8 | 20 |
10.1002_adsc.201600670 | CCCCC#CC1(O)C(=O)C(C)=C1OC(C)C | 10 | 10 | [0.17191571 0.30078127 0.26423058 0.37500004] | [0.30320183 0.29257815 0.84907565 0.39726565] | 13C NMR | 101 MHz | CDCl3 | 189.02, 181.32, 123.57, 90.47, 82.84, 78.03, 74.78, 30.23, 22.82, 22.59, 21.81, 18.56, 13.48, 6.24 | null | [(189.02, None, None), (181.32, None, None), (123.57, None, None), (90.47, None, None), (82.84, None, None), (78.03, None, None), (74.78, None, None), (30.23, None, None), (22.82, None, None), (22.59, None, None), (21.81, None, None), (18.56, None, None), (13.48, None, None), (6.24, None, None)] | 14 | 13 | 14 |
10.1002_adsc.201600670 | CC1=C(OC)C(O)(c2ccc(C)c(Cl)c2)C1=O | 10 | 10 | [0.17302128 0.45195315 0.2636778 0.52929691] | [0.30043791 0.4402344 0.84907565 0.5261719 ] | 1H NMR | 400 MHz | CDCl3 | 7.48 (s, 1H), 7.25 (d, J = 2.0 Hz, 2H), 5.09 (s, 1H), 4.01 (s, 3H), 2.40 (s, 3H), 1.81 (s, 3H) | null | [('s', [], '1H', 7.48, 7.48), ('d', ['2.0Hz'], '2H', 7.25, 7.25), ('s', [], '1H', 5.09, 5.09), ('s', [], '3H', 4.01, 4.01), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 1.81, 1.81)] | 13 | 7 | 13 |
10.1002_adsc.201600670 | CC1=C(OC)C(O)(c2ccc(C)c(Cl)c2)C1=O | 10 | 10 | [0.17302128 0.45195315 0.2636778 0.52929691] | [0.30043791 0.4402344 0.84907565 0.5261719 ] | 13C NMR | 101 MHz | CDCl3 | 191.31, 182.70, 136.38, 136.02, 134.77, 131.17, 126.41, 125.36, 124.00, 91.67, 59.88, 19.91, 6.49 | null | [(191.31, None, None), (182.7, None, None), (136.38, None, None), (136.02, None, None), (134.77, None, None), (131.17, None, None), (126.41, None, None), (125.36, None, None), (124.0, None, None), (91.67, None, None), (59.88, None, None), (19.91, None, None), (6.49, None, None)] | 13 | 13 | 13 |
10.1002_adsc.201600670 | CC(C)OC1=C(C)C(=O)C1(C#CC)O | 10 | 10 | [0.1721921 0.60273442 0.25538604 0.67070315] | [0.29186976 0.58789066 0.85128682 0.65820312] | 1H NMR | 400 MHz | CDCl3 | 5.06-5.00 (m, 1H), 1.87 (s, 3H), 1.62 (s, 3H), 1.44 (d, J = 6.6 Hz, 3H), 1.42 (d, J = 7.4 Hz, 3H) | null | [('m', [], '1H', 5.06, 5.0), ('s', [], '3H', 1.87, 1.87), ('s', [], '3H', 1.62, 1.62), ('d', ['6.6Hz'], '3H', 1.44, 1.44), ('d', ['7.4Hz'], '3H', 1.42, 1.42)] | 14 | 5 | 13 |
10.1002_adsc.201600670 | CC(C)OC1=C(C)C(=O)C1(C#CC)O | 10 | 10 | [0.1721921 0.60273442 0.25538604 0.67070315] | [0.29186976 0.58789066 0.85128682 0.65820312] | 13C NMR | 101 MHz | CDCl3 | 180.76, 124.08, 86.60, 83.15, 78.13, 74.03, 60.55, 22.95, 22.75, 6.56, 4.05 | null | [(180.76, None, None), (124.08, None, None), (86.6, None, None), (83.15, None, None), (78.13, None, None), (74.03, None, None), (60.55, None, None), (22.95, None, None), (22.75, None, None), (6.56, None, None), (4.05, None, None)] | 11 | 10 | 11 |
10.1002_adsc.201600670 | CC(C)OC1=C(C(C)(C)C)C(=O)C1(O)C=C(C)c1ccccc1 | 10 | 10 | [0.17191571 0.75390632 0.26284862 0.81796881] | [0.30513657 0.73593756 0.85128682 0.84296879] | 1H NMR | 400 MHz | CDCl3 | 7.35 (d, J = 6.8 Hz, 2H), 7.28 (t, J = 7.3 Hz, 2H), 7.24 (d, J = 6.8 Hz, 1H), 5.85 (s, 1H), 4.92 (dt, J = 12.3, 6.1 Hz, 1H), 4.73 (s, 1H), 2.19 (s, 3H), 1.43 (d, J = 6.1 Hz, 3H), 1.34 (d, J = 6.2 Hz, 3H), 1.21 (s, 9H) | null | [('d', ['6.8Hz'], '2H', 7.35, 7.35), ('t', ['7.3Hz'], '2H', 7.28, 7.28), ('d', ['6.8Hz'], '1H', 7.24, 7.24), ('s', [], '1H', 5.85, 5.85), ('dt', ['12.3Hz', '6.1Hz'], '1H', 4.92, 4.92), ('s', [], '1H', 4.73, 4.73), ('s', [], '3H', 2.19, 2.19), ('d', ['6.1Hz'], '3H', 1.43, 1.43), ('d', ['6.2Hz'], '3H', 1.34, 1.34), ('s',... | 26 | 9 | 26 |
10.1002_adsc.201600670 | CC(C)OC1=C(C(C)(C)C)C(=O)C1(O)C=C(C)c1ccccc1 | 10 | 10 | [0.17191571 0.75390632 0.26284862 0.81796881] | [0.30513657 0.73593756 0.85128682 0.84296879] | 13C NMR | 101 MHz | CDCl3 | 190.94, 181.77, 144.06, 140.38, 136.42, 128.27, 127.39, 126.13, 124.87, 91.41, 78.49, 31.15, 28.07, 23.07, 23.01, 16.92 | null | [(190.94, None, None), (181.77, None, None), (144.06, None, None), (140.38, None, None), (136.42, None, None), (128.27, None, None), (127.39, None, None), (126.13, None, None), (124.87, None, None), (91.41, None, None), (78.49, None, None), (31.15, None, None), (28.07, None, None), (23.07, None, None), (23.01, None, No... | 20 | 15 | 16 |
10.1039_c8ob00083b | n1(S(C)(=O)=O)cc(-c2ccccc2)nn1 | 2 | 2 | [0.14995474 0.09072266 0.27091271 0.1428711 ] | [0.14912627 0.16289064 0.84725811 0.21445313] | 1H NMR | 400 MHz | CDCl3 | 8.31 (s, 1H), 7.86-7.84 (m, 2H), 7.54-7.32 (m, 3H), 3.56 (s, 3H) | null | [('s', [], '1H', 8.31, 8.31), ('m', [], '2H', 7.86, 7.84), ('m', [], '3H', 7.54, 7.32), ('s', [], '3H', 3.56, 3.56)] | 9 | 5 | 9 |
10.1039_c8ob00083b | n1(S(=O)(=O)c2ccc(C)cc2)cc(-c2ccccc2)nn1 | 2 | 2 | [0.15050707 0.23945313 0.2745028 0.29101564] | [0.14802163 0.31113283 0.84836274 0.36308597] | 1H NMR | 400 MHz | CDCl3 | 8.32 (s, 1H), 8.02 (d, J = 8.1 Hz, 2H), 7.82 (d, J = 7.7 Hz, 2H), 7.46-7.31 (m, 5H), 2.44 (s, 3H) | null | [('s', [], '1H', 8.32, 8.32), ('d', ['8.1Hz'], '2H', 8.02, 8.02), ('d', ['7.7Hz'], '2H', 7.82, 7.82), ('m', [], '5H', 7.46, 7.31), ('s', [], '3H', 2.44, 2.44)] | 13 | 7 | 13 |
10.1039_c8ob00083b | n1(S(=O)(=O)c2ccc(Br)cc2)cc(-c2ccccc2)nn1 | 2 | 2 | [0.15050707 0.38867191 0.27422663 0.44101565] | [0.14857395 0.45976565 0.84781045 0.51132815] | 1H NMR | 400 MHz | CDCl3 | 8.31 (s, 1H), 8.01 (d, J = 8.7 Hz, 2H), 7.82 (d, J = 7.0 Hz, 2H), 7.75 (d, J = 8.8 Hz, 2H), 7.46-7.38 (m, 3H) | null | [('s', [], '1H', 8.31, 8.31), ('d', ['8.7Hz'], '2H', 8.01, 8.01), ('d', ['7.0Hz'], '2H', 7.82, 7.82), ('d', ['8.8Hz'], '2H', 7.75, 7.75), ('m', [], '3H', 7.46, 7.38)] | 10 | 6 | 10 |
10.1039_c8ob00083b | O=S(=O)(c1ccc2ccccc2c1)n1cc(-c2ccccc2)nn1 | 2 | 2 | [0.1502309 0.53242192 0.35845537 0.59492192] | [0.14912627 0.60781255 0.84836274 0.67734381] | 1H NMR | 400 MHz | CDCl3 | 8.78 (s, 1H), 8.38 (s, 1H), 8.05-8.00 (m, 3H), 7.92 (d, J = 8.0 Hz, 1H), 7.82 (d, J = 7.6 Hz, 2H), 7.74-7.64 (m, 2H), 7.50-7.29 (m, 3H) | null | [('s', [], '1H', 8.78, 8.78), ('s', [], '1H', 8.38, 8.38), ('m', [], '3H', 8.05, 8.0), ('d', ['8.0Hz'], '1H', 7.92, 7.92), ('d', ['7.6Hz'], '2H', 7.82, 7.82), ('m', [], '2H', 7.74, 7.64), ('m', [], '3H', 7.5, 7.29)] | 13 | 11 | 13 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)cc1 | 2 | 2 | [0.15133554 0.70312507 0.3822051 0.76406251] | [0.1474693 0.7753907 0.84836274 0.90000006] | 1H NMR | 400 MHz | CDCl3 | 8.76 (s, 1H), 8.33 (s, 1H), 8.07-7.96 (m, 3H), 7.91 (d, J = 8.1 Hz, 1H), 7.72-7.63 (m, 4H), 7.22 (d, J = 8.0 Hz, 2H), 2.36 (s, 3H) | null | [('s', [], '1H', 8.76, 8.76), ('s', [], '1H', 8.33, 8.33), ('m', [], '3H', 8.07, 7.96), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('m', [], '4H', 7.72, 7.63), ('d', ['8.0Hz'], '2H', 7.22, 7.22), ('s', [], '3H', 2.36, 2.36)] | 15 | 11 | 15 |
10.1039_c8ob00083b | Cc1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)cc1 | 2 | 2 | [0.15133554 0.70312507 0.3822051 0.76406251] | [0.1474693 0.7753907 0.84836274 0.90000006] | 13C NMR | 100 MHz | CDCl3 | 147.51, 139.11, 135.96, 132.80, 131.85, 131.18, 130.44, 130.26, 129.74, 129.62, 128.25, 128.06, 125.95, 125.90, 122.16, 118.61, 21.30 | null | [(147.51, None, None), (139.11, None, None), (135.96, None, None), (132.8, None, None), (131.85, None, None), (131.18, None, None), (130.44, None, None), (130.26, None, None), (129.74, None, None), (129.62, None, None), (128.25, None, None), (128.06, None, None), (125.95, None, None), (125.9, None, None), (122.16, None... | 19 | 17 | 17 |
10.1039_c8ob00083b | CC(C)(C)c1ccc(-c2cn(S(=O)(=O)c3ccc4ccccc4c3)nn2)cc1 | 3 | 3 | [0.1502309 0.09404297 0.40705947 0.1709961 ] | [0.14691699 0.18164064 0.84836274 0.30664062] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 8.36 (s, 1H), 8.03-7.92 (m, 3H), 7.91 (d, J = 7.4 Hz, 1H), 7.75 (d, J = 9.5 Hz, 2H), 7.72-7.65 (m, 2H), 7.54-7.36 (m, 2H), 1.33 (s, 9H) | null | [('s', [], '1H', 8.77, 8.77), ('s', [], '1H', 8.36, 8.36), ('m', [], '3H', 8.03, 7.92), ('d', ['7.4Hz'], '1H', 7.91, 7.91), ('d', ['9.5Hz'], '2H', 7.75, 7.75), ('m', [], '2H', 7.72, 7.65), ('m', [], '2H', 7.54, 7.36), ('s', [], '9H', 1.33, 1.33)] | 21 | 11 | 21 |
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