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 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1039_c6qo00020g | Fc1cccc2c(-c3ccccc3)cc3ccccc3c12 | 7 | 7 | [0.27395048 0.34765629 0.38717598 0.41601566] | [0.09113272 0.42265628 0.90359469 0.51015626] | 1H NMR | 500 MHz | CDCl3 | 9.32-9.15 (m, 1H), 7.97-7.90 (m, 1H), 7.79-7.70 (m, 3H), 7.68 (t, J = 7.2 Hz, 1H), 7.55 (d, J = 4.4 Hz, 4H), 7.49 (ddd, J = 16.0, 8.3, 4.8 Hz, 2H), 7.41 (dd, J = 14.2, 7.4 Hz, 1H) | null | [('m', [], '1H', 9.32, 9.15), ('m', [], '1H', 7.97, 7.9), ('m', [], '3H', 7.79, 7.7), ('t', ['7.2Hz'], '1H', 7.68, 7.68), ('d', ['4.4Hz'], '4H', 7.55, 7.55), ('ddd', ['16.0Hz', '8.3Hz', '4.8Hz'], '2H', 7.49, 7.49), ('dd', ['14.2Hz', '7.4Hz'], '1H', 7.41, 7.41)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Fc1cccc2c(-c3ccccc3)cc3ccccc3c12 | 7 | 7 | [0.27395048 0.34765629 0.38717598 0.41601566] | [0.09113272 0.42265628 0.90359469 0.51015626] | 19F NMR | 470 MHz | CDCl3 | -109.0 | null | [(-109.0, None, None)] | 1 | 1 | 1 |
10.1039_c6qo00020g | Clc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 7 | 7 | [0.2675988 0.51484379 0.3808243 0.58359377] | [0.46256756 0.54804692 0.72906176 0.58242189] | 1H NMR | 500 MHz | CDCl3 | 8.69 (d, J = 8.9 Hz, 1H), 8.66 (d, J = 8.2 Hz, 1H), 7.95-7.85 (m, 2H), 7.72 (s, 1H), 7.71-7.67 (m, 1H), 7.66-7.59 (m, 2H), 7.56-7.51 (m, 4H), 7.51-7.46 (m, 1H) | null | [('d', ['8.9Hz'], '1H', 8.69, 8.69), ('d', ['8.2Hz'], '1H', 8.66, 8.66), ('m', [], '2H', 7.95, 7.85), ('s', [], '1H', 7.72, 7.72), ('m', [], '1H', 7.71, 7.67), ('m', [], '2H', 7.66, 7.59), ('m', [], '4H', 7.56, 7.51), ('m', [], '1H', 7.51, 7.46)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Clc1ccc2c(c1)c(-c1ccccc1)cc1ccccc12 | 7 | 7 | [0.2675988 0.51484379 0.3808243 0.58359377] | [0.46256756 0.54804692 0.72906176 0.58242189] | 13C NMR | 125 MHz | CDCl3 | 140.2, 138.0, 132.8, 132.5, 131.6, 130.1, 129.6, 129.1, 128.9, 128.8, 128.7, 127.8, 127.3, 127.1, 127.1, 126.2, 124.7, 122.6 | null | [(140.2, None, None), (138.0, None, None), (132.8, None, None), (132.5, None, None), (131.6, None, None), (130.1, None, None), (129.6, None, None), (129.1, None, None), (128.9, None, None), (128.8, None, None), (128.7, None, None), (127.8, None, None), (127.3, None, None), (127.1, None, None), (127.1, None, None), (126... | 20 | 18 | 18 |
10.1039_c6qo00020g | Cc1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 7 | 7 | [0.26842729 0.6824219 0.41092572 0.74804695] | [0.09168504 0.75625001 0.90469937 0.84375007] | 1H NMR | 500 MHz | CDCl3 | 8.82 (d, J = 8.2 Hz, 1H), 8.57 (s, 1H), 8.02-7.94 (m, 1H), 7.84 (d, J = 8.0 Hz, 1H), 7.74-7.66 (m, 2H), 7.61 (dd, J = 8.1, 1.3 Hz, 2H), 7.57 (dtd, J = 7.7, 4.1, 1.9 Hz, 3H), 7.53-7.47 (m, 2H), 2.70 (s, 3H) | null | [('d', ['8.2Hz'], '1H', 8.82, 8.82), ('s', [], '1H', 8.57, 8.57), ('m', [], '1H', 8.02, 7.94), ('d', ['8.0Hz'], '1H', 7.84, 7.84), ('m', [], '2H', 7.74, 7.66), ('dd', ['8.1Hz', '1.3Hz'], '2H', 7.61, 7.61), ('dtd', ['7.7Hz', '4.1Hz', '1.9Hz'], '3H', 7.57, 7.57), ('m', [], '2H', 7.53, 7.47), ('s', [], '3H', 2.7, 2.7)] | 16 | 12 | 16 |
10.1039_c6qo00020g | Cc1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 7 | 7 | [0.26842729 0.6824219 0.41092572 0.74804695] | [0.09168504 0.75625001 0.90469937 0.84375007] | 13C NMR | 125 MHz | CDCl3 | 141.2, 138.0, 136.5, 131.4, 130.6, 130.3, 130.2, 129.7, 128.8, 128.7, 128.5, 127.6, 127.4, 127.0, 126.5, 126.4, 123.1, 122.5, 22.4 | null | [(141.2, None, None), (138.0, None, None), (136.5, None, None), (131.4, None, None), (130.6, None, None), (130.3, None, None), (130.2, None, None), (129.7, None, None), (128.8, None, None), (128.7, None, None), (128.5, None, None), (127.6, None, None), (127.4, None, None), (127.0, None, None), (126.5, None, None), (126... | 21 | 19 | 19 |
10.1039_c6qo00020g | [N+](=O)([O-])c1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.23100764 0.09003907 0.37889118 0.15507814] | [0.09223736 0.16308594 0.90469937 0.24941408] | 1H NMR | 500 MHz | CDCl3 | 9.40 (d, J = 2.0 Hz, 1H), 8.63 (d, J = 8.2 Hz, 1H), 8.24 (dd, J = 8.7, 2.2 Hz, 1H), 8.00-7.90 (m, 1H), 7.81 (d, J = 8.7 Hz, 1H), 7.70 (ddd, J = 8.2, 7.1, 1.2 Hz, 1H), 7.64-7.49 (m, 7H) | null | [('d', ['2.0Hz'], '1H', 9.4, 9.4), ('d', ['8.2Hz'], '1H', 8.63, 8.63), ('dd', ['8.7Hz', '2.2Hz'], '1H', 8.24, 8.24), ('m', [], '1H', 8.0, 7.9), ('d', ['8.7Hz'], '1H', 7.81, 7.81), ('ddd', ['8.2Hz', '7.1Hz', '1.2Hz'], '1H', 7.7, 7.7), ('m', [], '7H', 7.64, 7.49)] | 13 | 11 | 13 |
10.1039_c6qo00020g | [N+](=O)([O-])c1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.23100764 0.09003907 0.37889118 0.15507814] | [0.09223736 0.16308594 0.90469937 0.24941408] | 13C NMR | 125 MHz | CDCl3 | 145.8, 143.1, 139.8, 135.2, 131.4, 130.7, 129.9, 129.7, 129.4, 128.7, 128.2, 128.0, 127.8, 127.5, 126.4, 123.2, 120.6, 119.0 | null | [(145.8, None, None), (143.1, None, None), (139.8, None, None), (135.2, None, None), (131.4, None, None), (130.7, None, None), (129.9, None, None), (129.7, None, None), (129.4, None, None), (128.7, None, None), (128.2, None, None), (128.0, None, None), (127.8, None, None), (127.5, None, None), (126.4, None, None), (123... | 20 | 18 | 18 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.25848553 0.25683596 0.40429787 0.32285158] | [0.09168504 0.32968752 0.90469937 0.41718751] | 1H NMR | 500 MHz | CDCl3 | 9.02 (s, 1H), 8.80 (d, J = 8.3 Hz, 1H), 7.98 (d, J = 8.4 Hz, 2H), 7.82 (d, J = 8.2 Hz, 1H), 7.78-7.70 (m, 2H), 7.62 (t, J = 7.6 Hz, 1H), 7.59-7.50 (m, 5H) | null | [('s', [], '1H', 9.02, 9.02), ('d', ['8.3Hz'], '1H', 8.8, 8.8), ('d', ['8.4Hz'], '2H', 7.98, 7.98), ('d', ['8.2Hz'], '1H', 7.82, 7.82), ('m', [], '2H', 7.78, 7.7), ('t', ['7.6Hz'], '1H', 7.62, 7.62), ('m', [], '5H', 7.59, 7.5)] | 13 | 11 | 13 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.25848553 0.25683596 0.40429787 0.32285158] | [0.09168504 0.32968752 0.90469937 0.41718751] | 13C NMR | 125 MHz | CDCl3 | 141.3, 140.3, 133.5, 131.6, 130.6, 130.1, 129.5, 128.6, 128.5, 128.2, 127.9, 127.5, 127.4, 127.3, 126.8, 125.9, 123.8, 123.1, 122.9, 120.3 | null | [(141.3, None, None), (140.3, None, None), (133.5, None, None), (131.6, None, None), (130.6, None, None), (130.1, None, None), (129.5, None, None), (128.6, None, None), (128.5, None, None), (128.2, None, None), (127.9, None, None), (127.5, None, None), (127.4, None, None), (127.3, None, None), (126.8, None, None), (125... | 21 | 19 | 20 |
10.1039_c6qo00020g | C(F)(F)(F)c1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.25848553 0.25683596 0.40429787 0.32285158] | [0.09168504 0.32968752 0.90469937 0.41718751] | 19F NMR | 470 MHz | CDCl3 | -61.6 | null | [(-61.6, None, None)] | 3 | 1 | 1 |
10.1039_c6qo00020g | Fc1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.26842729 0.42304688 0.39932699 0.48867189] | [0.47195704 0.45312504 0.72906176 0.48671876] | 1H NMR | 500 MHz | CDCl3 | 8.64 (d, J = 8.3 Hz, 1H), 8.35 (dd, J = 11.2, 2.3 Hz, 1H), 7.97 (d, J = 8.2 Hz, 1H), 7.87 (dd, J = 8.7, 5.9 Hz, 1H), 7.73-7.66 (m, 2H), 7.64-7.53 (m, 5H), 7.53-7.47 (m, 1H), 7.39 (td, J = 8.4, 2.5 Hz, 1H) | null | [('d', ['8.3Hz'], '1H', 8.64, 8.64), ('dd', ['11.2Hz', '2.3Hz'], '1H', 8.35, 8.35), ('d', ['8.2Hz'], '1H', 7.97, 7.97), ('dd', ['8.7Hz', '5.9Hz'], '1H', 7.87, 7.87), ('m', [], '2H', 7.73, 7.66), ('m', [], '5H', 7.64, 7.53), ('m', [], '1H', 7.53, 7.47), ('td', ['8.4Hz', '2.5Hz'], '1H', 7.39, 7.39)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Fc1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.26842729 0.42304688 0.39932699 0.48867189] | [0.47195704 0.45312504 0.72906176 0.48671876] | 19F NMR | 470 MHz | CDCl3 | -113.2 | null | [(-113.2, None, None)] | 1 | 1 | 1 |
10.1039_c6qo00020g | Clc1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.25959018 0.60859379 0.39877468 0.67421876] | [0.09278968 0.68203126 0.90359469 0.75078128] | 1H NMR | 500 MHz | CDCl3 | 8.71-8.65 (m, 2H), 8.01-7.93 (m, 1H), 7.81 (d, J = 8.5 Hz, 1H), 7.69 (ddd, J = 8.2, 6.8, 1.2 Hz, 1H), 7.65 (s, 1H), 7.60-7.53 (m, 6H), 7.53-7.49 (m, 1H) | null | [('m', [], '2H', 8.71, 8.65), ('m', [], '1H', 8.01, 7.93), ('d', ['8.5Hz'], '1H', 7.81, 7.81), ('ddd', ['8.2Hz', '6.8Hz', '1.2Hz'], '1H', 7.69, 7.69), ('s', [], '1H', 7.65, 7.65), ('m', [], '6H', 7.6, 7.53), ('m', [], '1H', 7.53, 7.49)] | 13 | 11 | 13 |
10.1039_c6qo00020g | Clc1ccc2cc(-c3ccccc3)c3ccccc3c2c1 | 8 | 8 | [0.25959018 0.60859379 0.39877468 0.67421876] | [0.09278968 0.68203126 0.90359469 0.75078128] | 13C NMR | 126 MHz | CDCl3 | 140.6, 139.3, 132.7, 131.5, 131.2, 130.2, 130.0, 129.8, 128.6, 127.7, 127.5, 127.3, 127.2, 126.9, 123.1, 122.4 | null | [(140.6, None, None), (139.3, None, None), (132.7, None, None), (131.5, None, None), (131.2, None, None), (130.2, None, None), (130.0, None, None), (129.8, None, None), (128.6, None, None), (127.7, None, None), (127.5, None, None), (127.3, None, None), (127.2, None, None), (126.9, None, None), (123.1, None, None), (122... | 20 | 18 | 16 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccccc1 | 1 | 1 | [0.42528602 0.32265626 0.58877259 0.37734376] | [0.0679353 0.09770508 0.92679215 0.16523438] | 1H NMR | 400MHz | CDCl3 | 1.28 (t, J = 7.07, 3H), 3.16 (bs, 1H), 4.25 (q, J = 7.07 Hz, 2H), 5.91 (s, 1H), 7.26-7.44 (m, 5H) | null | [('t', "['7.07Hz']", '3H', 1.28, 1.28), ('brs', [], '1H', 3.16, 3.16), ('q', ['7.07Hz'], '2H', 4.25, 4.25), ('s', [], '1H', 5.91, 5.91), ('m', [], '5H', 7.44, 7.26)] | 12 | 7 | 12 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccccc1 | 1 | 1 | [0.42528602 0.32265626 0.58877259 0.37734376] | [0.0679353 0.09770508 0.92679215 0.16523438] | 13C NMR | 100MHz | CDCl3 | 14.46, 61.20, 68.65, 125.71, 128.27, 128.73, 138.95, 166.46 | null | [(14.46, None, None), (61.2, None, None), (68.65, None, None), (125.71, None, None), (128.27, None, None), (128.73, None, None), (138.95, None, None), (166.46, None, None)] | 11 | 9 | 8 |
10.1039_c3gc41226a | CCOC(C(C(C1C=CC(C)=CC=1)O)=[N+]=[N-])=O | 2 | 2 | [0.37171102 0.29609376 0.55397645 0.35156254] | [2.20927804e-03 2.44140638e-05 9.23478211e-01 2.90283217e-02] | 1H NMR | 400MHz | CDCl3 | 1.26 (t, J = 7.07, 3H), 2.34 (s, 3H), 3.39 (bs, 1H), 4.23 (q, J = 7.07 Hz, 2H), 5.86 (s, 1H), 7.17 (d, J = 8.04 Hz, 2H), 7.29 (d, J = 8.04Hz, 2H) | null | [('t', "['7.07Hz']", '3H', 1.26, 1.26), ('s', [], '3H', 2.34, 2.34), ('brs', [], '1H', 3.39, 3.39), ('q', ['7.07Hz'], '2H', 4.23, 4.23), ('s', [], '1H', 5.86, 5.86), ('d', ['8.04Hz'], '2H', 7.17, 7.17), ('d', ['8.04Hz'], '2H', 7.29, 7.29)] | 14 | 7 | 14 |
10.1039_c3gc41226a | CCOC(C(C(C1C=CC(C)=CC=1)O)=[N+]=[N-])=O | 2 | 2 | [0.37171102 0.29609376 0.55397645 0.35156254] | [2.20927804e-03 2.44140638e-05 9.23478211e-01 2.90283217e-02] | 13C NMR | 100MHz | CDCl3 | 14.46, 21.15, 61.15, 68.55, 125.63, 129.39, 135.95, 137.99, 166.51 | null | [(14.46, None, None), (21.15, None, None), (61.15, None, None), (68.55, None, None), (125.63, None, None), (129.39, None, None), (135.95, None, None), (137.99, None, None), (166.51, None, None)] | 12 | 10 | 9 |
10.1039_c3gc41226a | CCOC(C(C(C1C=CC(C)=CC=1)O)=[N+]=[N-])=O | 2 | 3 | [0.44931192 0.66328129 0.63074889 0.71796879] | [2.20927804e-03 2.44140638e-05 9.25135128e-01 2.90527366e-02] | 1H NMR | 400MHz | CDCl3 | 1.27 (t, J = 7.07, 3H), 3.44 (bs, 1H), 3.80 (s, 3H), 4.23 (q, J = 7.07 Hz, 2H), 5.86 (s, 1H), 6.89 (d, J = 8.29 Hz, 2H), 7.33 (d, J = 8.29 Hz, 2H) | null | [('t', "['7.07Hz']", '3H', 1.27, 1.27), ('brs', [], '1H', 3.44, 3.44), ('s', [], '3H', 3.8, 3.8), ('q', ['7.07Hz'], '2H', 4.23, 4.23), ('s', [], '1H', 5.86, 5.86), ('d', ['8.29Hz'], '2H', 6.89, 6.89), ('d', ['8.29Hz'], '2H', 7.33, 7.33)] | 14 | 7 | 14 |
10.1039_c3gc41226a | CCOC(C(C(C1C=CC(C)=CC=1)O)=[N+]=[N-])=O | 2 | 3 | [0.44931192 0.66328129 0.63074889 0.71796879] | [2.20927804e-03 2.44140638e-05 9.25135128e-01 2.90527366e-02] | 13C NMR | 100MHz | CDCl3 | 14.45, 55.26, 61.15, 68.25, 114.06, 126.99, 131.11, 159.41, 166.51 | null | [(14.45, None, None), (55.26, None, None), (61.15, None, None), (68.25, None, None), (114.06, None, None), (126.99, None, None), (131.11, None, None), (159.41, None, None), (166.51, None, None)] | 12 | 10 | 9 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccc(F)cc1 | 4 | 4 | [0.52636047 0.30039065 0.67327748 0.34687501] | [2.76159760e-03 2.44140638e-05 9.24582891e-01 2.90527366e-02] | 1H NMR | 400MHz | CDCl3 | 1.27 (t, J = 7.07 Hz, 3H), 3.61 (bs, 1H), 4.23 (q, J = 7.07Hz, 2H), 5.89 (s, 1H), 7.04-7.08 (m, 2H), 7.38-7.42 (m, 2H) | null | [('t', ['7.07Hz'], '3H', 1.27, 1.27), ('brs', [], '1H', 3.61, 3.61), ('q', ['7.07Hz'], '2H', 4.23, 4.23), ('s', [], '1H', 5.89, 5.89), ('m', [], '2H', 7.08, 7.04), ('m', [], '2H', 7.42, 7.38)] | 11 | 6 | 11 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccc(F)cc1 | 4 | 4 | [0.52636047 0.30039065 0.67327748 0.34687501] | [2.76159760e-03 2.44140638e-05 9.24582891e-01 2.90527366e-02] | 13C NMR | 100MHz | CDCl3 | 14.44, 61.31, 68.04, 115.55, 127.50, 134.87, 161.25, 163.70, 166.42 | null | [(14.44, None, None), (61.31, None, None), (68.04, None, None), (115.55, None, None), (127.5, None, None), (134.87, None, None), (161.25, None, None), (163.7, None, None), (166.42, None, None)] | 11 | 9 | 9 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccc(F)cc1 | 4 | 5 | [0.46284373 0.65390631 0.6484231 0.70937501] | [5.52319519e-03 4.88281277e-05 9.24582891e-01 2.93945326e-02] | 1H NMR | 400MHz | CD3CN | 1.26 (t, J = 7.07, 3H), 4.17-4.26 (m, 3H), 5.77 (d, J = 4.3Hz, 1H), 7.38-7.44 (m, 4H) | null | [('t', "['7.07Hz']", '3H', 1.26, 1.26), ('m', [], '3H', 4.26, 4.17), ('d', ['4.3Hz'], '1H', 5.77, 5.77), ('m', [], '4H', 7.44, 7.38)] | 11 | 6 | 11 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccc(F)cc1 | 4 | 5 | [0.46284373 0.65390631 0.6484231 0.70937501] | [5.52319519e-03 4.88281277e-05 9.24582891e-01 2.93945326e-02] | 13C NMR | 100MHz | CDCl3 | 14.41, 61.34, 67.94, 127.15, 128.89, 133.97, 137.67, 166.36 | null | [(14.41, None, None), (61.34, None, None), (67.94, None, None), (127.15, None, None), (128.89, None, None), (133.97, None, None), (137.67, None, None), (166.36, None, None)] | 11 | 9 | 8 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccco1 | 7 | 7 | [0.40982107 0.29414063 0.56888912 0.34453128] | [2.20927804e-03 2.44140638e-05 9.24582891e-01 2.90527366e-02] | 1H NMR | 400MHz | CDCl3 | 1.27 (t, J = 7.07 Hz, 3H), 3.36 (bs, 1H), 4.23 (q, J = 7.07Hz, 2H), 5.82 (s, 1H), 6.36-6.39 (m, 2H), 7.38-7.40 (m, 1H) | null | [('t', ['7.07Hz'], '3H', 1.27, 1.27), ('brs', [], '1H', 3.36, 3.36), ('q', ['7.07Hz'], '2H', 4.23, 4.23), ('s', [], '1H', 5.82, 5.82), ('m', [], '2H', 6.39, 6.36), ('m', [], '1H', 7.4, 7.38)] | 10 | 7 | 10 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)c1ccco1 | 7 | 7 | [0.40982107 0.29414063 0.56888912 0.34453128] | [2.20927804e-03 2.44140638e-05 9.24582891e-01 2.90527366e-02] | 13C NMR | 100MHz | CDCl3 | 14.43, 61.29, 63.43, 107.43, 110.41, 142.77, 151.92, 166.00 | null | [(14.43, None, None), (61.29, None, None), (63.43, None, None), (107.43, None, None), (110.41, None, None), (142.77, None, None), (151.92, None, None), (166.0, None, None)] | 9 | 9 | 8 |
10.1039_c3gc41226a | CCOC(=O)C(=[N+]=[N-])C(O)CCc1ccccc1 | 8 | 8 | [0.44627415 0.29707032 0.65063236 0.35175782] | [0.00331392 0. 0.92237353 0.02900391] | 1H NMR | 400MHz | CDCl3 | 1.26 (t, J = 7.07, 3H), 1.87-2.01 (m, 2H), 2.68-2.86 (m, 3H), 4.21 (q, J = 7.07 Hz, 2H), 4.65-4.70 (m, 1H), 7.17-7.31 (m, 5H) | null | [('t', "['7.07Hz']", '3H', 1.26, 1.26), ('m', [], '2H', 2.01, 1.87), ('m', [], '3H', 2.86, 2.68), ('q', ['7.07Hz'], '2H', 4.21, 4.21), ('m', [], '1H', 4.7, 4.65), ('m', [], '5H', 7.31, 7.17)] | 16 | 9 | 16 |
10.1039_c3gc41226a | CCOC(=O)C(=N)C(O)C1CCCCC1 | 10 | 10 | [0.28831078 0.31679689 0.45400665 0.37148439] | [2.76159760e-03 2.44140638e-05 9.22925871e-01 2.90771493e-02] | 1H NMR | 400MHz | CDCl3 | 0.93-1.28 (m, 9H), 1.50-1.76 (m, 4H), 1.98-2.02 (m, 1H), 3.03 (bs, 1H), 4.17 (q, J = 7.07Hz, 2H), 4.25 (d, J = 8.54 Hz, 1H) | null | [('m', [], '9H', 1.28, 0.93), ('m', [], '4H', 1.76, 1.5), ('m', [], '1H', 2.02, 1.98), ('brs', [], '1H', 3.03, 3.03), ('q', ['7.07Hz'], '2H', 4.17, 4.17), ('d', ['8.54Hz'], '1H', 4.25, 4.25)] | 19 | 9 | 18 |
10.1039_c3gc41226a | CCOC(=O)C(=N)C(O)C1CCCCC1 | 10 | 10 | [0.28831078 0.31679689 0.45400665 0.37148439] | [2.76159760e-03 2.44140638e-05 9.22925871e-01 2.90771493e-02] | 13C NMR | 100MHz | CDCl3 | 14.46, 25.66, 26.27, 29.15, 42.08, 60.95, 71.25, 166.88 | null | [(14.46, None, None), (25.66, None, None), (26.27, None, None), (29.15, None, None), (42.08, None, None), (60.95, None, None), (71.25, None, None), (166.88, None, None)] | 11 | 9 | 8 |
10.1021_ja412314j | [N+](c1ccccc1C(C)COC(=O)Nc1nc2ccccc2c2c1ncn2CC(C)C)(=O)[O-] | 0 | 0 | [0.12095797 0.37050783 0.32200227 0.50312504] | [0.11764406 0.53984378 0.89365298 0.76718756] | 1H NMR | 500MHz | CDCl3 | 8.15 (s, 1H), 8.12 (d, J = 8.1 Hz, 1H), 7.92 (d, J = 7.8 Hz, 1H), 7.75 (s, 1H), 7.71 (d, J = 8.0 Hz, 1H), 7.59-7.47 (m, 3H), 7.45 (t, J = 7.3 Hz, 1H), 7.26 (t, J =7.4 Hz, 1H), 4.38 (dd, J = 17.3, 8.0 Hz, 2H), 4.25 (d, J = 6.6 Hz, 2H), 3.74 (dd, J = 12.7, 6.2 Hz, 1H), 2.30 (m, 1H), 1.37 (d, J = 6.9 Hz, 3H), 0.97 (d, J =... | null | [('s', [], '1H', 8.15, 8.15), ('d', ['8.1Hz'], '1H', 8.12, 8.12), ('d', ['7.8Hz'], '1H', 7.92, 7.92), ('s', [], '1H', 7.75, 7.75), ('d', ['8.0Hz'], '1H', 7.71, 7.71), ('m', [], '3H', 7.59, 7.47), ('t', ['7.3Hz'], '1H', 7.45, 7.45), ('t', ['7.4Hz'], '1H', 7.26, 7.26), ('dd', ['17.3Hz', '8.0Hz'], '2H', 4.38, 4.38), ('d',... | 25 | 16 | 25 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(c1ccccc1)C(=C)C(C)=O | 0 | 0 | [0.77877052 0.48515628 0.90469937 0.53359376] | [0.08616185 0.11835938 0.90911788 0.44140629] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.19 (5H, m), 6.29 (1H, s) , 6.11 (1H, s), 5.73 (1H, s), 2.25 (3H, s), 0.86 (9H, t, J = 8.0 Hz), 0.53 (6H, q, J = 8.0 Hz) | null | [('m', [], '5H', 7.36, 7.19), ('s', [], '1H', 6.29, 6.29), ('s', [], '1H', 6.11, 6.11), ('s', [], '1H', 5.73, 5.73), ('s', [], '3H', 2.25, 2.25), ('t', ['8.0Hz'], '9H', 0.86, 0.86), ('q', ['8.0Hz'], '6H', 0.53, 0.53)] | 26 | 8 | 26 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(c1ccccc1)C(=C)C(C)=O | 0 | 0 | [0.77877052 0.48515628 0.90469937 0.53359376] | [0.08616185 0.11835938 0.90911788 0.44140629] | 13C NMR | 125 MHz | CDCl3 | 198.5, 152.1, 143.1, 127.9, 127.1, 126.6, 124.0, 70.9, 26.4, 6.7, 4.7 | null | [(198.5, None, None), (152.1, None, None), (143.1, None, None), (127.9, None, None), (127.1, None, None), (126.6, None, None), (124.0, None, None), (70.9, None, None), (26.4, None, None), (6.7, None, None), (4.7, None, None)] | 17 | 11 | 11 |
10.1039_c0cc03336g | COCOC(C(=C)C(=O)C)c1ccccc1 | 1 | 1 | [0.77214269 0.14726564 0.90469937 0.19609376] | [0.08616185 0.23750001 0.90911788 0.29765626] | 13C NMR | 125 MHz | CDCl3 | 198.2, 149.2, 139.6, 128.2, 127.7, 127.5, 125.1, 94.3, 74.0, 55.6, 26.3 | null | [(198.2, None, None), (149.2, None, None), (139.6, None, None), (128.2, None, None), (127.7, None, None), (127.5, None, None), (125.1, None, None), (94.3, None, None), (74.0, None, None), (55.6, None, None), (26.3, None, None)] | 13 | 11 | 11 |
10.1039_c0cc03336g | COCOC(C(=C)C(=O)C)c1ccccc1 | 1 | 1 | [0.77214269 0.14726564 0.90469937 0.19609376] | [0.08616185 0.23750001 0.90911788 0.29765626] | 1H NMR | 400 MHz | CDCl3 | 7.69-7.25 (10H, m), 6.99 (1H, s), 6.25 (1H, s), 6.19 (1H, d, J = 1.2 Hz ), 2.34 (3H,s) | null | [('m', [], '10H', 7.69, 7.25), ('s', [], '1H', 6.99, 6.99), ('s', [], '1H', 6.25, 6.25), ('d', ['1.2Hz'], '1H', 6.19, 6.19), ('s', [], '3H', 2.34, 2.34)] | 16 | 8 | 16 |
10.1039_c0cc03336g | O(C(C(=C)C(C)=O)c1ccc(Br)cc1)C | 1 | 2 | [0.78871228 0.71718751 0.90359469 0.81640632] | [0.08726648 0.09492188 0.90801331 0.12968751] | 1H NMR | 400 MHz | CDCl3 | 7.43 (2H, d, J = 8.4 Hz), 7.22 (2H, d, J = 8.4 Hz), 6.18 (1H, s), 6.14 (1H, s), 5.18 (1H, s), 3.28 (3H, s), 2.29 (3H, s), 13 | null | [('d', ['8.4Hz'], '2H', 7.43, 7.43), ('d', ['8.4Hz'], '2H', 7.22, 7.22), ('s', [], '1H', 6.18, 6.18), ('s', [], '1H', 6.14, 6.14), ('s', [], '1H', 5.18, 5.18), ('s', [], '3H', 3.28, 3.28), ('s', [], '3H', 2.29, 2.29)] | 13 | 6 | 13 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(C(=C)CO[Si](C)(C)C(C)(C)C)=C | 2 | 2 | [0.7876076 0.48515628 0.89365298 0.52812503] | [0.08616185 0.28515627 0.90911788 0.46406251] | 1H NMR | 400 MHz | CDCl3 | 5.56 (1H, s), 5.32 (1H, s), 4.34 (2H, m), 4.28 (2H, s), 0.98 (9H, t, J = 7.8 Hz), 0.92 (9H, s), 0.71 (6H, q, J = 7.8 Hz), 0.08 (6H, s), 13 | null | [('s', [], '1H', 5.56, 5.56), ('s', [], '1H', 5.32, 5.32), ('m', [], '2H', 4.34, 4.34), ('s', [], '2H', 4.28, 4.28), ('t', ['7.8Hz'], '9H', 0.98, 0.98), ('s', [], '9H', 0.92, 0.92), ('q', ['7.8Hz'], '6H', 0.71, 0.71), ('s', [], '6H', 0.08, 0.08)] | 36 | 7 | 36 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(C(O[Si](CC)(CC)CC)c1ccccc1)=C | 2 | 2 | [0.80638649 0.73515628 0.91022256 0.79765628] | [0.08726648 0.75937506 0.90911788 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.36-7.20 (5H, m), 5.67 (1H, d, J = 2.4 Hz), 5.54 (1H, s), 5.44 (1H, s), 4.41 (1H, d, J = 1.5 Hz), 4.23 (1H, s), 0.92 (9H, t, J = 8.1 Hz), 0.90 (9H, t, J = 8.1 Hz), 0.63 (6H, q, J = 8.1 Hz), 0.60 (6H, q, J = 8.1 Hz) | null | [('m', [], '5H', 7.36, 7.2), ('d', ['2.4Hz'], '1H', 5.67, 5.67), ('s', [], '1H', 5.54, 5.54), ('s', [], '1H', 5.44, 5.44), ('d', ['1.5Hz'], '1H', 4.41, 4.41), ('s', [], '1H', 4.23, 4.23), ('t', ['8.1Hz'], '9H', 0.92, 0.92), ('t', ['8.1Hz'], '9H', 0.9, 0.9), ('q', ['8.1Hz'], '6H', 0.63, 0.63), ('q', ['8.1Hz'], '6H', 0.6... | 40 | 10 | 40 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(C(O[Si](CC)(CC)CC)c1ccccc1)=C | 2 | 2 | [0.80638649 0.73515628 0.91022256 0.79765628] | [0.08726648 0.75937506 0.90911788 0.89218756] | 13C NMR | 125 MHz | CDCl3 | 153.7, 147.2, 143.4, 127.9, 126.9, 126.6, 113.5, 93.9, 74.1, 6.81, 6.68, 4.86, 4.83 | null | [(153.7, None, None), (147.2, None, None), (143.4, None, None), (127.9, None, None), (126.9, None, None), (126.6, None, None), (113.5, None, None), (93.9, None, None), (74.1, None, None), (6.81, None, None), (6.68, None, None), (4.86, None, None), (4.83, None, None)] | 23 | 13 | 13 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(C(O[Si](C)(C)C)c1ccccc1)=C | 3 | 3 | [0.78650297 0.08930665 0.89475756 0.15527344] | [0.08616185 0.11875 0.90690863 0.25000002] | 1H NMR | 400 MHz | CDCl3 | 7.34-7.21 (5H, m), 5.70 (1H, s), 5.47 (1H, s), 5.43 (1H, s), 4.38 (1H, s), 4.24 (1H, s), 0.94 (9H, t, J = 8.0 Hz), 0.64 (6H, q, J = 8.0 Hz), 0.10 (9H, s), 13 | null | [('m', [], '5H', 7.34, 7.21), ('s', [], '1H', 5.7, 5.7), ('s', [], '1H', 5.47, 5.47), ('s', [], '1H', 5.43, 5.43), ('s', [], '1H', 4.38, 4.38), ('s', [], '1H', 4.24, 4.24), ('t', ['8.0Hz'], '9H', 0.94, 0.94), ('q', ['8.0Hz'], '6H', 0.64, 0.64), ('s', [], '9H', 0.1, 0.1)] | 34 | 9 | 34 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(=C)C(OC)c1ccccc1 | 3 | 3 | [0.80472952 0.27890627 0.90083309 0.35234378] | [0.08616185 0.30820315 0.90746097 0.43906252] | 1H NMR | 400 MHz | CDCl3 | 7.37-7.23 (5H, m), 5.77 (1H, d, J = 2.0 Hz), 5.36 (1H, s), 4.93 (1H, s), 4.45 (1H, s), 4.29 (1H, s), 3.36 (3H, s), 0.95 (9H, t, J = 7.8 Hz), 0.66 (6H, q, J = 7.8 Hz) | null | [('m', [], '5H', 7.37, 7.23), ('d', ['2.0Hz'], '1H', 5.77, 5.77), ('s', [], '1H', 5.36, 5.36), ('s', [], '1H', 4.93, 4.93), ('s', [], '1H', 4.45, 4.45), ('s', [], '1H', 4.29, 4.29), ('s', [], '3H', 3.36, 3.36), ('t', ['7.8Hz'], '9H', 0.95, 0.95), ('q', ['7.8Hz'], '6H', 0.66, 0.66)] | 28 | 9 | 28 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(=C)C(OC)c1ccccc1 | 3 | 3 | [0.80472952 0.27890627 0.90083309 0.35234378] | [0.08616185 0.30820315 0.90746097 0.43906252] | 13C NMR | 125 MHz | CDCl3 | 153.8, 144.0, 140.4, 128.1, 127.5, 127.1, 114.8, 93.7, 82.9, 56.9, 6.69, 4.86 | null | [(153.8, None, None), (144.0, None, None), (140.4, None, None), (128.1, None, None), (127.5, None, None), (127.1, None, None), (114.8, None, None), (93.7, None, None), (82.9, None, None), (56.9, None, None), (6.69, None, None), (4.86, None, None)] | 18 | 12 | 12 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(C(OCOC)c1ccccc1)=C | 3 | 3 | [0.79644473 0.47890626 0.90911788 0.54921876] | [0.08726648 0.68906256 0.90801331 0.81875001] | 1H NMR | 400 MHz | CDCl3 | 8.09 (2H, m), 7.56 (1H, m), 7.44 (4H, m), 7.43 (3H, m), 6.84 (1H, s), 5.83 (1H, s), 5.40 (1H, s), 4.52 (1H, d, J = 2.0 Hz), 4.36 (1H, s), 0.95 (9H, t, J = 8.0 Hz), 0.67 (6H, q, J = 8.0 Hz) | null | [('m', [], '2H', 8.09, 8.09), ('m', [], '1H', 7.56, 7.56), ('m', [], '4H', 7.44, 7.44), ('m', [], '3H', 7.43, 7.43), ('s', [], '1H', 6.84, 6.84), ('s', [], '1H', 5.83, 5.83), ('s', [], '1H', 5.4, 5.4), ('d', ['2.0Hz'], '1H', 4.52, 4.52), ('s', [], '1H', 4.36, 4.36), ('t', ['8.0Hz'], '9H', 0.95, 0.95), ('q', ['8.0Hz'], ... | 30 | 10 | 30 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(C(OCOC)c1ccccc1)=C | 3 | 3 | [0.79644473 0.47890626 0.90911788 0.54921876] | [0.08726648 0.68906256 0.90801331 0.81875001] | 13C NMR | 125 MHz | CDCl3 | 165.2, 153.3, 143.2, 138.6, 132.9, 130.1, 129.6, 128.2, 128.0, 127.4, 115.2, 93.8, 74.4, 6.61, 4.78 | null | [(165.2, None, None), (153.3, None, None), (143.2, None, None), (138.6, None, None), (132.9, None, None), (130.1, None, None), (129.6, None, None), (128.2, None, None), (128.0, None, None), (127.4, None, None), (115.2, None, None), (93.8, None, None), (74.4, None, None), (6.61, None, None), (4.78, None, None)] | 19 | 13 | 15 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(=C)C(C(O[Si](CC)(CC)CC)C)=C | 4 | 4 | [0.7953401 0.10273438 0.90138543 0.16308594] | [0.08726648 0.11914063 0.90801331 0.2496094 ] | 1H NMR | 400 MHz | CDCl3 | 5.48 (1H, s), 5.36 (1H, s), 4.55 (1H, q, J = 6.4 Hz), 4.44 (1H, s), 4.32 (1H, s), 1.31 (3H, d, J = 6.4 Hz), 0.98 (9H, t, J = 7.8 Hz), 0.95 (9H, t, J = 7.8 Hz), 0.71 (6H, q, J = 7.8 Hz), 0.59 (6H, q, J = 7.8 Hz), 13 | null | [('s', [], '1H', 5.48, 5.48), ('s', [], '1H', 5.36, 5.36), ('q', ['6.4Hz'], '1H', 4.55, 4.55), ('s', [], '1H', 4.44, 4.44), ('s', [], '1H', 4.32, 4.32), ('d', ['6.4Hz'], '3H', 1.31, 1.31), ('t', ['7.8Hz'], '9H', 0.98, 0.98), ('t', ['7.8Hz'], '9H', 0.95, 0.95), ('q', ['7.8Hz'], '6H', 0.71, 0.71), ('q', ['7.8Hz'], '6H', ... | 38 | 8 | 38 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(C(=C)C(c1ccc(Br)cc1)OC)=C | 4 | 4 | [0.80528186 0.28671877 0.90028075 0.39882814] | [0.0878188 0.30820315 0.78926457 0.4402344 ] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.42 (2H, m), 7.24-7.22 (2H, m), 5.77 (1H, s), 5.34 (1H, s), 4.88 (1H, s), 4.41 (1H, s), 4.28 (1H, s), 3.35 (3H, s), 0.95 (9H, t, J = 7.8 Hz), 0.66 (6H, q, J = 7.8 Hz) | null | [('m', [], '2H', 7.44, 7.42), ('m', [], '2H', 7.24, 7.22), ('s', [], '1H', 5.77, 5.77), ('s', [], '1H', 5.34, 5.34), ('s', [], '1H', 4.88, 4.88), ('s', [], '1H', 4.41, 4.41), ('s', [], '1H', 4.28, 4.28), ('s', [], '3H', 3.35, 3.35), ('t', ['7.8Hz'], '9H', 0.95, 0.95), ('q', ['7.8Hz'], '6H', 0.66, 0.66)] | 27 | 8 | 27 |
10.1039_c0cc03336g | CC[Si](CC)(CC)OC(C(=C)C(c1ccc(Br)cc1)OC)=C | 4 | 4 | [0.80528186 0.28671877 0.90028075 0.39882814] | [0.0878188 0.30820315 0.78926457 0.4402344 ] | 13C NMR | 125 MHz | CDCl3 | 153.6, 143.8, 139.7, 131.2, 128.8, 121.4, 115.3, 93.8, 82.4, 56.9, 6.7, 4.8 | null | [(153.6, None, None), (143.8, None, None), (139.7, None, None), (131.2, None, None), (128.8, None, None), (121.4, None, None), (115.3, None, None), (93.8, None, None), (82.4, None, None), (56.9, None, None), (6.7, None, None), (4.8, None, None)] | 18 | 12 | 12 |
10.1039_c0cc03336g | c1(/C=C2\CC(C(C)=O)CCC2=O)ccccc1 | 5 | 5 | [0.77821818 0.35039065 0.89972851 0.42695313] | [0.08560953 0.37695316 0.97318696 0.48750004] | 1H NMR | 400 MHz | CDCl3 | 7.58 (1H, s), 7.42-7.32 (5H, m), 3.13 (1H, m), 2.90-2.83 (1H, m), 2.81-2.76 (1H, m), 2.75-2.68 (1H, m), 2.54-2.45 (1H, m), 2.26-2.18 (1H, m), 2.20 (3H, s), 2.02-1.91 (1H, m), 13 | null | [('s', [], '1H', 7.58, 7.58), ('m', [], '5H', 7.42, 7.32), ('m', [], '1H', 3.13, 3.13), ('m', [], '1H', 2.9, 2.83), ('m', [], '1H', 2.81, 2.76), ('m', [], '1H', 2.75, 2.68), ('m', [], '1H', 2.54, 2.45), ('m', [], '1H', 2.26, 2.18), ('s', [], '3H', 2.2, 2.2), ('m', [], '1H', 2.02, 1.91)] | 16 | 9 | 16 |
10.1039_c0cc03336g | CC(=O)C1CCC(=O)/C(=C/c2ccc(Br)cc2)C1 | 5 | 5 | [0.77987515 0.51484379 0.90801331 0.63203129] | [0.08726648 0.54531251 0.76496253 0.67812501] | 1H NMR | 400 MHz | CDCl3 | 7.54-7.51 (2H, m), 7.48 (1H, s), 7.28-7.25 (2H, m), 3.07-3.03 (1H, m), 2.88-2.67 (3H, m), 2.55-2.45 (1H, m), 2.25-2.21 (4H, m), 2.02-1.94 (1H, m) | null | [('m', [], '2H', 7.54, 7.51), ('s', [], '1H', 7.48, 7.48), ('m', [], '2H', 7.28, 7.25), ('m', [], '1H', 3.07, 3.03), ('m', [], '3H', 2.88, 2.67), ('m', [], '1H', 2.55, 2.45), ('m', [], '4H', 2.25, 2.21), ('m', [], '1H', 2.02, 1.94)] | 15 | 8 | 15 |
10.1039_c0cc03336g | CC(=O)C1CCC(=O)/C(=C/c2ccc(Br)cc2)C1 | 5 | 5 | [0.77987515 0.51484379 0.90801331 0.63203129] | [0.08726648 0.54531251 0.76496253 0.67812501] | 13C NMR | 100 MHz | CDCl3 | 209.4, 199.6, 136.0, 134.5, 134.0, 131.8, 131.7, 123.3, 47.6, 38.3, 29.7, 28.3, 25.2 | null | [(209.4, None, None), (199.6, None, None), (136.0, None, None), (134.5, None, None), (134.0, None, None), (131.8, None, None), (131.7, None, None), (123.3, None, None), (47.6, None, None), (38.3, None, None), (29.7, None, None), (28.3, None, None), (25.2, None, None)] | 15 | 13 | 13 |
10.1002_ejoc.201100606 | CN(C)c1ccc(C=C(C#N)C#N)cc1 | 1 | 1 | [0.54836139 0.67500004 0.70092968 0.72187504] | [0.09397322 0.7753907 0.90545962 0.88125001] | 1H NMR | 400 MHz | CDCl3 | 7.80 (d, 2H, J = 9.2 Hz), 7.47 (s, 1H), 6.67 (d, 2H, J = 9.2 Hz), 3.14 (s, 6H) | null | [('d', ['9.2Hz'], '2H', 7.8, 7.8), ('s', [], '1H', 7.47, 7.47), ('d', ['9.2Hz'], '2H', 6.67, 6.67), ('s', [], '6H', 3.14, 3.14)] | 11 | 4 | 11 |
10.1021_acscatal.1c00288 | CC1=CC=CC(C)=C1N1CC=[N+](C2=C(C)C=CC=C2C)[Pd]1C1=CC(=O)OC1=O | 1 | 1 | [0.75119487 0.17089846 0.90082725 0.2638672 ] | [0.08694853 0.3998047 0.91093754 0.70625005] | 1H NMR | 300 MHz | CD3COCD3 | 2.17 (s, 12H), 4 x Ar-CH3), 3.44 (s, 2H,-CH=CH-), 6.99 (m, 6H), 6 x Ar-H), 8.42 (s, 2H), 2 x-CH=NAr) | null | [('s', [], '12H', 2.17, 2.17), ('s', [], '2H', 3.44, 3.44), ('m', [], '6H', 6.99, 6.99), ('s', [], '2H', 8.42, 8.42)] | 22 | 9 | 22 |
10.1021_acscatal.1c00288 | c1ccc(CNc2ccccn2)cc1 | 47 | 47 | [0.80376843 0.12382814 0.90689346 0.20390626] | [0.08593751 0.12128907 0.92003686 0.28183596] | 1H NMR | 300 MHz | CDCl3 | 8.11 (d, J = 4.0 Hz, 1H), 7.38 (m, 5H), 7.27 (m, 1H), 6.59 (m, 1H), 6.38 (d, J = 8.4 Hz, 1H), 4.92 (br, 1H), 4.51 (d, J = 5.8 Hz, 2H) | null | [('d', ['4.0Hz'], '1H', 8.11, 8.11), ('m', [], '5H', 7.38, 7.38), ('m', [], '1H', 7.27, 7.27), ('m', [], '1H', 6.59, 6.59), ('d', ['8.4Hz'], '1H', 6.38, 6.38), ('br', [], '1H', 4.92, 4.92), ('d', ['5.8Hz'], '2H', 4.51, 4.51)] | 12 | 9 | 12 |
10.1021_acscatal.1c00288 | c1ccc(CNc2ccccn2)cc1 | 47 | 47 | [0.80376843 0.12382814 0.90689346 0.20390626] | [0.08593751 0.12128907 0.92003686 0.28183596] | 13C NMR | 75 MHz | CDCl3 | 158.7, 148.2, 139.2, 137.5, 128.6, 127.4, 127.2, 113.1, 106.8, 46.3 | null | [(158.7, None, None), (148.2, None, None), (139.2, None, None), (137.5, None, None), (128.6, None, None), (127.4, None, None), (127.2, None, None), (113.1, None, None), (106.8, None, None), (46.3, None, None)] | 12 | 10 | 10 |
10.1021_acscatal.1c00288 | COc1ccc(N2CCOCC2)cc1 | 48 | 49 | [0.77040444 0.06542969 0.90588239 0.14843751] | [0.08644302 0.07695313 0.82803315 0.25429689] | 1H NMR | 300 MHz | CDCl3 | 2.27 (s, 3H), 2.40 (s, 3H), 6.31 (br, 1H), 6.91 (d, J = 8.4 Hz, 2H), 7.04 (d, J = 8.3 Hz, 2H), 7.21 (d, J = 8.0 Hz, 2H), 7.61 (d, J = 8.3 Hz, 2H) | null | [('s', [], '3H', 2.27, 2.27), ('s', [], '3H', 2.4, 2.4), ('br', [], '1H', 6.31, 6.31), ('d', ['8.4Hz'], '2H', 6.91, 6.91), ('d', ['8.3Hz'], '2H', 7.04, 7.04), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['8.3Hz'], '2H', 7.61, 7.61)] | 15 | 5 | 15 |
10.1021_acscatal.1c00288 | COc1ccc(N2CCOCC2)cc1 | 48 | 49 | [0.77040444 0.06542969 0.90588239 0.14843751] | [0.08644302 0.07695313 0.82803315 0.25429689] | 13C NMR | 75 MHz | CDCl3 | 143.7, 136.0, 135.0, 134.0, 12 122.0, 21.5, 20.8 | null | [(143.7, None, None), (12.0, None, None), (136.0, None, None), (135.0, None, None), (134.0, None, None), (122.0, None, None), (21.5, None, None), (20.8, None, None)] | 11 | 7 | 8 |
10.1021_acscatal.1c00288 | Cc1cn(-c2ccccc2)cn1 | 50 | 50 | [0.7683824 0.0706543 0.90588239 0.13476563] | [0.08543199 0.07675782 0.92559745 0.21835938] | 1H NMR | 300 MHz | CDCl3 | 7.76 (d, J = 1.6 Hz, 1H), 7.49-7.44 (m, 2H), 7.37-7.31 (m, 3H), 7.01 (s, 1H), 2.30 (s, 3H) | null | [('d', ['1.6Hz'], '1H', 7.76, 7.76), ('m', [], '2H', 7.49, 7.44), ('m', [], '3H', 7.37, 7.31), ('s', [], '1H', 7.01, 7.01), ('s', [], '3H', 2.3, 2.3)] | 10 | 6 | 10 |
10.1021_acscatal.1c00288 | Cc1cn(-c2ccccc2)cn1 | 50 | 50 | [0.7683824 0.0706543 0.90588239 0.13476563] | [0.08543199 0.07675782 0.92559745 0.21835938] | 13C NMR | 75 MHz | CDCl3 | 139.5, 137.4, 134.5, 129.8, 127.0, 121.0, 114.5, 13.7 | null | [(139.5, None, None), (137.4, None, None), (134.5, None, None), (129.8, None, None), (127.0, None, None), (121.0, None, None), (114.5, None, None), (13.7, None, None)] | 10 | 8 | 8 |
10.1021_acscatal.1c00288 | COC(=O)/C(C)=C/c1ccc(C(C)=O)cc1 | 51 | 51 | [0.71985297 0.0741211 0.90689346 0.17958986] | [0.08543199 0.18623048 0.90942104 0.25507813] | 1H NMR | 300 MHz | CDCl3 | 7.98 (d, J = 8.4 Hz, 2H), 7.70 (apparent s, 1H), 7.46 (d, J = 8.3 Hz, 2H), 3.83 (s, 3H), 2.62 (s, 3H), 2.12 (d, J = 1.5 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.98, 7.98), ('app s', [], '1H', 7.7, 7.7), ('d', ['8.3Hz'], '2H', 7.46, 7.46), ('s', [], '3H', 3.83, 3.83), ('s', [], '3H', 2.62, 2.62), ('d', ['1.5Hz'], '3H', 2.12, 2.12)] | 14 | 6 | 14 |
10.1021_acscatal.1c00288 | COC(=O)/C(C)=C/c1ccc(C(C)=O)cc1 | 51 | 51 | [0.71985297 0.0741211 0.90689346 0.17958986] | [0.08543199 0.18623048 0.90942104 0.25507813] | 13C NMR | 75 MHz | CDCl3 | 197.3, 168.6, 140.4, 137.5, 136.3, 130.3, 129.6, 128.3, 52.2, 26.6, 14.1 | null | [(197.3, None, None), (168.6, None, None), (140.4, None, None), (137.5, None, None), (136.3, None, None), (130.3, None, None), (129.6, None, None), (128.3, None, None), (52.2, None, None), (26.6, None, None), (14.1, None, None)] | 13 | 11 | 11 |
10.1021_acscatal.1c00288 | O(c1ccc(C(C)=O)cc1)CCCC | 52 | 52 | [0.75928313 0.08046876 0.90588239 0.14023438] | [0.08593751 0.07656251 0.91700376 0.23613282] | 1H NMR | 300 MHz | CDCl3 | 7.92 (m, 2H), 6.91 (m, 2H), 4.02 (t, J = 6.5 Hz, 2H), 2.55 (s, 3H), 1.78 (m, 2H), 1.50 (m, 2H), 0.98 (t, J = 7.03 Hz, 3H) | null | [('m', [], '2H', 7.92, 7.92), ('m', [], '2H', 6.91, 6.91), ('t', ['6.5Hz'], '2H', 4.02, 4.02), ('s', [], '3H', 2.55, 2.55), ('m', [], '2H', 1.78, 1.78), ('m', [], '2H', 1.5, 1.5), ('t', ['7.03Hz'], '3H', 0.98, 0.98)] | 16 | 7 | 16 |
10.1021_acscatal.1c00288 | O(c1ccc(C(C)=O)cc1)CCCC | 52 | 52 | [0.75928313 0.08046876 0.90588239 0.14023438] | [0.08593751 0.07656251 0.91700376 0.23613282] | 13C NMR | 75 MHz | CDCl3 | 196.8, 163.1, 130.5, 130.0, 114.1, 67.9, 31.1, 26.3, 19.2, 13.8 | null | [(196.8, None, None), (163.1, None, None), (130.5, None, None), (130.0, None, None), (114.1, None, None), (67.9, None, None), (31.1, None, None), (26.3, None, None), (19.2, None, None), (13.8, None, None)] | 12 | 10 | 10 |
10.1021_jacs.8b12140 | c1(C)ccc([13C](=O)O)c([N+](=O)[O-])c1 | 6 | 6 | [0.42086746 0.11796876 0.57551694 0.23281251] | [0.11543478 0.25273439 0.88150191 0.30195315] | 1H NMR | 400 MHz | DMSO-d6 | 13.74 (bs, 1H), 7.80-7.77 (m, 2H), 7.58 (d, J = 8.0 Hz, 1H), 2.47 (s, 3H), 13 | null | [('brs', [], '1H', 13.74, 13.74), ('m', [], '2H', 7.8, 7.77), ('d', ['8.0Hz'], '1H', 7.58, 7.58), ('s', [], '3H', 2.47, 2.47)] | 7 | 5 | 7 |
10.1021_jacs.8b12140 | c1([N+](=O)[O-])cccc(C)c1[13C](=O)O | 7 | 7 | [0.43467547 0.11718751 0.56005198 0.2339844 ] | [0.11598709 0.25273439 0.88094957 0.30195315] | 1H NMR | 400 MHz | DMSO-d6 | 13.98 (bs, 1H), 7.96 (d, J = 8.1 Hz, 1H), 7.71 (d, J = 7.8 Hz, 1H), 7.57 (t, J = 7.9 Hz, 1H), 2.38 (s, 3H), 13 | null | [('brs', [], '1H', 13.98, 13.98), ('d', ['8.1Hz'], '1H', 7.96, 7.96), ('d', ['7.8Hz'], '1H', 7.71, 7.71), ('t', ['7.9Hz'], '1H', 7.57, 7.57), ('s', [], '3H', 2.38, 2.38)] | 7 | 5 | 7 |
10.1021_jacs.8b12140 | COc1ccc([13C](=O)O)c([N+](=O)[O-])c1 | 8 | 8 | [0.41147804 0.11796876 0.58656333 0.19140627] | [0.11598709 0.25273439 0.88150191 0.30195315] | 1H NMR | 400 MHz | DMSO-d6 | 13.55 (bs, 1H), 7.87 (dt, J = 9.1, 2.1 Hz, 1H), 7.49 (d, J = 2.6 Hz, 1H), 7.27 (dd, J = 8.7, 2.7 Hz, 1H), 3.89 (s, 3H), 13 | null | [('brs', [], '1H', 13.55, 13.55), ('dt', ['9.1Hz', '2.1Hz'], '1H', 7.87, 7.87), ('d', ['2.6Hz'], '1H', 7.49, 7.49), ('dd', ['8.7Hz', '2.7Hz'], '1H', 7.27, 7.27), ('s', [], '3H', 3.89, 3.89)] | 7 | 5 | 7 |
10.1021_jacs.8b12140 | [N+](=O)([O-])c1cc(OC)c(OC)cc1[13C](=O)O | 8 | 8 | [0.41147804 0.58046876 0.58656333 0.65390631] | [0.11543478 0.71406254 0.88150191 0.88515626] | 1H NMR | 400 MHz | DMSO-d6 | 13.59 (bs, 1H), 7.57 (s, 1H), 7.28 (s, 1H), 3.90 (s, 3H), 3.89 (s, 3H), 13 | null | [('brs', [], '1H', 13.59, 13.59), ('s', [], '1H', 7.57, 7.57), ('s', [], '1H', 7.28, 7.28), ('s', [], '3H', 3.9, 3.9), ('s', [], '3H', 3.89, 3.89)] | 9 | 5 | 9 |
10.1021_jacs.8b12140 | c1([N+](=O)[O-])ccc(Cl)cc1[13C](=O)O | 9 | 9 | [0.42086746 0.14746095 0.57551694 0.22050782] | [0.11543478 0.28242188 0.88039733 0.45390628] | 1H NMR | 400 MHz | CDCl3 | 7.85 (d, J = 10.3 Hz, 1H), 7.75 (s, 1H), 7.57 (d, J = 10.3 Hz, 1H), 13 | null | [('d', ['10.3Hz'], '1H', 7.85, 7.85), ('s', [], '1H', 7.75, 7.75), ('d', ['10.3Hz'], '1H', 7.57, 7.57)] | 4 | 4 | 3 |
10.1021_jacs.8b12140 | c1([N+](=O)[O-])ccc(F)cc1[13C](=O)O | 10 | 10 | [0.42528602 0.14765626 0.57109837 0.21953126] | [0.11543478 0.28242188 0.88094957 0.33242189] | 1H NMR | 400 MHz | CDCl3 | 7.99 (dd, J = 8.9, 4.7 Hz, 1H), 7.49 (dd, J = 7.9, 2.5 Hz, 1H), 7.36-7.29 (m, 1H), 13 | null | [('dd', ['8.9Hz', '4.7Hz'], '1H', 7.99, 7.99), ('dd', ['7.9Hz', '2.5Hz'], '1H', 7.49, 7.49), ('m', [], '1H', 7.36, 7.29)] | 4 | 4 | 3 |
10.1021_jacs.8b12140 | c1([N+](=O)[O-])ccc(F)cc1[13C](=O)O | 10 | 10 | [0.42528602 0.14765626 0.57109837 0.21953126] | [0.11543478 0.28242188 0.88094957 0.33242189] | 19F NMR | 400 MHz | CDCl3 | -102.27 | null | [(-102.27, None, None)] | 1 | 1 | 1 |
10.1021_jacs.8b12140 | [N+](=O)([O-])c1cccc([13C](=O)O)c1 | 10 | 10 | [0.43412313 0.59804689 0.56115661 0.73750004] | [0.11598709 0.75546881 0.88150191 0.80468757] | 1H NMR | 400 MHz | DMSO-d6 | 13.74 (bs, 1H), 8.62 (t, J= 2.1 Hz, 1H), 8.51-8.43 (m, 1H), 8.35 (dt, J= 7.8, 1.3 Hz, 1H), 7.81 (t, J= 7.5 Hz, 1H), 13 | null | [('brs', [], '1H', 13.74, 13.74), ('t', ['2.1Hz'], '1H', 8.62, 8.62), ('m', [], '1H', 8.51, 8.43), ('dt', ['7.8Hz', '1.3Hz'], '1H', 8.35, 8.35), ('t', ['7.5Hz'], '1H', 7.81, 7.81)] | 5 | 5 | 5 |
10.1021_jacs.8b12140 | c1([N+](=O)[O-])cccc([13C](=O)O)c1C | 11 | 11 | [0.44019867 0.14746095 0.55563342 0.24218752] | [0.11543478 0.30546878 0.88094957 0.35468751] | 1H NMR | 400 MHz | DMSO-d6 | 13.54 (bs, 1H), 8.00 (d, J = 7.6 Hz, 2H), 7.53 (t, J = 7.9 Hz, 1H), 2.49 (s, 3H) | null | [('brs', [], '1H', 13.54, 13.54), ('d', ['7.6Hz'], '2H', 8.0, 8.0), ('t', ['7.9Hz'], '1H', 7.53, 7.53), ('s', [], '3H', 2.49, 2.49)] | 7 | 5 | 7 |
10.1021_jacs.8b12140 | c1([N+](=O)[O-])cccc([13C](=O)O)c1C | 11 | 11 | [0.44019867 0.14746095 0.55563342 0.24218752] | [0.11543478 0.30546878 0.88094957 0.35468751] | 13C NMR | 100 MHz | DMSO-d6 | 167.8, 151.5, 134.4 (t, J = 36.2 Hz, 1C), 133.2, 130.9, 127.2, 126.2, 15.6 | null | [(167.8, None, None), (151.5, None, None), (134.4, 't', 36.2), (133.2, None, None), (130.9, None, None), (127.2, None, None), (126.2, None, None), (15.6, None, None)] | 8 | 8 | 8 |
10.1021_jacs.8b12140 | [N+](=O)([O-])c1ccc([13C](=O)O)c(OC)c1 | 12 | 12 | [0.41423964 0.11738282 0.5799355 0.23281251] | [0.11543478 0.25273439 0.88150191 0.30195315] | 1H NMR | 400 MHz | DMSO-d6 | 13.55 (bs, 1H), 7.86-7.80 (m, 3H), 3.95 (s, 3H), 13 | null | [('brs', [], '1H', 13.55, 13.55), ('m', [], '3H', 7.86, 7.8), ('s', [], '3H', 3.95, 3.95)] | 7 | 5 | 7 |
10.1021_jacs.8b12140 | COc1c([13C](=O)O)ccc2ccccc12 | 13 | 13 | [0.41368732 0.14726564 0.58104013 0.25546877] | [0.11598709 0.27460938 0.88150191 0.32460939] | 1H NMR | 400 MHz | DMSO-d6 | 13.05 (bs, 1H), 8.20 (dd, J = 7.4, 2.1 Hz, 1H), 7.98 (dd, J = 7.0, 2.0 Hz, 1H), 7.75 (dd, J = 18.2, 8.8 Hz, 2H), 7.68-7.60 (m, 2H), 3.97 (s, 3H), 13 | null | [('brs', [], '1H', 13.05, 13.05), ('dd', ['7.4Hz', '2.1Hz'], '1H', 8.2, 8.2), ('dd', ['7.0Hz', '2.0Hz'], '1H', 7.98, 7.98), ('dd', ['18.2Hz', '8.8Hz'], '2H', 7.75, 7.75), ('m', [], '2H', 7.68, 7.6), ('s', [], '3H', 3.97, 3.97)] | 10 | 8 | 10 |
10.1021_jacs.8b12140 | O=[13C](O)c1cccs1 | 13 | 13 | [0.44351255 0.58984379 0.54955793 0.67734381] | [0.11488246 0.69687506 0.88150191 0.74687503] | 1H NMR | 400 MHz | DMSO-d6 | 13.06 (bs, 1H), 7.89 (dd, J =5.1, 1.6 Hz, 1H), 7.73 (dd, J =3.8, 1.4 Hz, 1H), 7.19 (dd, J =4.9, 3.6 Hz, 1H), 13 | null | [('brs', [], '1H', 13.06, 13.06), ('dd', ['5.1Hz', '1.6Hz'], '1H', 7.89, 7.89), ('dd', ['3.8Hz', '1.4Hz'], '1H', 7.73, 7.73), ('dd', ['4.9Hz', '3.6Hz'], '1H', 7.19, 7.19)] | 4 | 4 | 4 |
10.1021_jacs.8b12140 | Cc1ccsc1[13C](=O)O | 14 | 14 | [0.44351255 0.14765626 0.54955793 0.25078126] | [0.11433013 0.26953127 0.88039733 0.45742189] | 1H NMR | 400 MHz | DMSO-d6 | 12.88 (bs, 1H), 7.70 (d, J = 5.5 Hz, 1H), 7.02 (d, J = 4.4 Hz, 1H), 2.48 (s, 3H), 13 | null | [('brs', [], '1H', 12.88, 12.88), ('d', ['5.5Hz'], '1H', 7.7, 7.7), ('d', ['4.4Hz'], '1H', 7.02, 7.02), ('s', [], '3H', 2.48, 2.48)] | 6 | 4 | 6 |
10.1021_jacs.8b12140 | Cn1cccc1[13C](=O)O | 15 | 15 | [0.44572186 0.14746095 0.55066256 0.20800783] | [0.11598709 0.26796876 0.88094957 0.33398441] | 1H NMR | 400 MHz | DMSO-d6 | 12.14 (bs, 1H), 7.03 (t, J = 2.0 Hz, 1H), 6.78 (dd, J = 3.6, 1.6 Hz, 1H), 6.05 (dd, J = 3.7, 2.5 Hz, 1H), 3.83 (s, 3H), 13 | null | [('brs', [], '1H', 12.14, 12.14), ('t', ['2.0Hz'], '1H', 7.03, 7.03), ('dd', ['3.6Hz', '1.6Hz'], '1H', 6.78, 6.78), ('dd', ['3.7Hz', '2.5Hz'], '1H', 6.05, 6.05), ('s', [], '3H', 3.83, 3.83)] | 7 | 5 | 7 |
10.1021_jacs.8b12140 | Cn1c([13C](=O)O)cc2ccccc21 | 15 | 15 | [0.41921052 0.58203129 0.57606923 0.64609381] | [0.11598709 0.70273443 0.88150191 0.7527344 ] | 1H NMR | 400 MHz | DMSO-d6 | 12.92 (bs, 1H), 7.66 (d, J = 8.4 Hz, 1H), 7.56 (d, J = 8.4 Hz, 1H), 7.32 (t, J = 7.7 Hz, 1H), 7.21 (s, 1H), 7.11 (t, J = 7.5 Hz, 1H), 4.02 (s, 3H), 13 | null | [('brs', [], '1H', 12.92, 12.92), ('d', ['8.4Hz'], '1H', 7.66, 7.66), ('d', ['8.4Hz'], '1H', 7.56, 7.56), ('t', ['7.7Hz'], '1H', 7.32, 7.32), ('s', [], '1H', 7.21, 7.21), ('t', ['7.5Hz'], '1H', 7.11, 7.11), ('s', [], '3H', 4.02, 4.02)] | 9 | 7 | 9 |
10.1021_jacs.8b12140 | Cc1c([13C](=O)O)oc2ccccc12 | 16 | 16 | [0.42141977 0.55078129 0.57717391 0.65468751] | [0.11543478 0.67187507 0.88150191 0.86093756] | 1H NMR | 400 MHz | DMSO-d6 | 13.49 (bs, 1H), 7.77 (d, J = 7.8 Hz, 1H), 7.63 (d, J = 8.3 Hz, 1H), 7.49 (t, J = 7.8 Hz, 1H), 7.34 (t, J = 7.8 Hz, 1H), 2.53 (s, 3H), 13 | null | [('brs', [], '1H', 13.49, 13.49), ('d', ['7.8Hz'], '1H', 7.77, 7.77), ('d', ['8.3Hz'], '1H', 7.63, 7.63), ('t', ['7.8Hz'], '1H', 7.49, 7.49), ('t', ['7.8Hz'], '1H', 7.34, 7.34), ('s', [], '3H', 2.53, 2.53)] | 8 | 6 | 8 |
10.1021_jacs.8b12140 | O=C(O)c1cc2ccccc2oc1=O | 17 | 17 | [0.41423964 0.59296879 0.5799355 0.70703132] | [0.11488246 0.72890626 0.88039733 0.77890631] | 1H NMR | 400 MHz | DMSO-d6 | 13.26 (bs, 1H), 8.75 (t, J = 2.5 Hz, 1H), 7.91 (dd, J = 7.8, 1.6 Hz, 1H), 7.75-7.70 (m, 1H), 7.46-7.37 (m, 2H), 13 | null | [('brs', [], '1H', 13.26, 13.26), ('t', ['2.5Hz'], '1H', 8.75, 8.75), ('dd', ['7.8Hz', '1.6Hz'], '1H', 7.91, 7.91), ('m', [], '1H', 7.75, 7.7), ('m', [], '2H', 7.46, 7.37)] | 6 | 6 | 6 |
10.1021_jacs.8b12140 | O=c1oc2ccc3ccccc3c2cc1[13C](=O)O | 18 | 18 | [0.39822237 0.14628907 0.59595275 0.22363283] | [0.11653942 0.28984376 0.88205425 0.35546879] | 1H NMR | 400 MHz | CDCl3 | 9.70 (t, J = 2.6 Hz, 1H), 8.43 (d, J = 8.2 Hz, 1H), 8.23 (d, J = 8.9 Hz, 1H), 7.98 (d, J = 8.6 Hz, 1H), 7.84-7.80 (m, 1H), 7.71-7.67 (m, 1H), 7.56 (d, J = 9.0 Hz, 1H), 13 | null | [('t', ['2.6Hz'], '1H', 9.7, 9.7), ('d', ['8.2Hz'], '1H', 8.43, 8.43), ('d', ['8.9Hz'], '1H', 8.23, 8.23), ('d', ['8.6Hz'], '1H', 7.98, 7.98), ('m', [], '1H', 7.84, 7.8), ('m', [], '1H', 7.71, 7.67), ('d', ['9.0Hz'], '1H', 7.56, 7.56)] | 8 | 8 | 7 |
10.1021_jacs.8b12140 | CCCN(CCC)S(=O)(=O)c1ccc([13C](=O)O)cc1 | 18 | 18 | [0.36950176 0.59257815 0.62633032 0.68007814] | [0.11543478 0.73515628 0.88150191 0.78515632] | 1H NMR | 400 MHz | DMSO-d6 | 13.47 (bs, 1H), 8.12 (dt, J = 8.5, 1.9 Hz, 2H), 7.91 (d, J = 8.5 Hz, 2H), 3.04 (t, J = 7.6 Hz, 4H), 1.51-1.41 (m, 4H), 0.80 (t, J = 7.3 Hz, 6H), 13 | null | [('brs', [], '1H', 13.47, 13.47), ('dt', ['8.5Hz', '1.9Hz'], '2H', 8.12, 8.12), ('d', ['8.5Hz'], '2H', 7.91, 7.91), ('t', ['7.6Hz'], '4H', 3.04, 3.04), ('m', [], '4H', 1.51, 1.41), ('t', ['7.3Hz'], '6H', 0.8, 0.8)] | 19 | 6 | 19 |
10.1021_jacs.8b12140 | CC1CCc2cc(F)cc3c(=O)c([13C](=O)O)cn1c23 | 19 | 19 | [0.39822237 0.1475586 0.59540041 0.28515627] | [0.11598709 0.30390628 0.88039733 0.37226563] | 1H NMR | 400 MHz | DMSO-d6 | 15.14 (s, 1H), 9.04 (s, 1H), 7.86 (dd, J = 8.8, 3.0 Hz, 1H), 7.76 (dd, J = 8.8, 3.0 Hz, 1H), 4.99-4.91 (m, 1H), 3.25-3.13 (m, 1H), 3.07 (dt, J = 17.1, 3.9 Hz, 1H), 2.19-2.09 (m, 2H), 1.41 (d, J= 6.8 Hz, 3H), 13 | null | [('s', [], '1H', 15.14, 15.14), ('s', [], '1H', 9.04, 9.04), ('dd', ['8.8Hz', '3.0Hz'], '1H', 7.86, 7.86), ('dd', ['8.8Hz', '3.0Hz'], '1H', 7.76, 7.76), ('m', [], '1H', 4.99, 4.91), ('m', [], '1H', 3.25, 3.13), ('dt', ['17.1Hz', '3.9Hz'], '1H', 3.07, 3.07), ('m', [], '2H', 2.19, 2.09), ('d', ['6.8Hz'], '3H', 1.41, 1.41... | 12 | 8 | 12 |
10.1021_jacs.8b12140 | CC1CCc2cc(F)cc3c(=O)c([13C](=O)O)cn1c23 | 19 | 19 | [0.39822237 0.1475586 0.59540041 0.28515627] | [0.11598709 0.30390628 0.88039733 0.37226563] | 19F NMR | 400 MHz | DMSO-d6 | -114.18 | null | [(-114.18, None, None)] | 1 | 1 | 1 |
10.1021_jacs.8b12140 | c1(C#N)cc(-c2nc(C)c([13C](=O)O)s2)ccc1OCC(C)C | 19 | 1 | [0.3451997 0.67421876 0.65063236 0.75234376] | [0.08671416 0.09111328 0.92403055 0.36054688] | 1H NMR | 300 MHz | CDCl3 | 7.53 (d, J = 8.1 Hz, 1H), 7.40 (s, 2H), 4.38-4.43 (m, 1H), 3.42 (s, 3H), 1.33-1.41 (m, 3H), 0.57 (d, J = 4.5 Hz, 6H) | null | [('d', ['8.1Hz'], '1H', 7.53, 7.53), ('s', [], '2H', 7.4, 7.4), ('m', [], '1H', 4.43, 4.38), ('s', [], '3H', 3.42, 3.42), ('m', [], '3H', 1.41, 1.33), ('d', ['4.5Hz'], '6H', 0.57, 0.57)] | 16 | 8 | 16 |
10.1002_anie.202402882 | COC(=O)[C@@H](N)CC(C)C.Cl | 1 | 1 | [0.43025691 0.43906252 0.53298835 0.48593752] | [0.08671416 0.51796876 0.90856554 0.66093753] | 1H NMR | 400 MHz | CDCl3 | 7.74 (s, 2H), 7.28 (d, J = 6.8 Hz, 1H), 4.73-4.79 (m, 1H), 3.64 (s, 3H), 1.60-1.71 (m, 3H), 0.92 (d, J = 4.8 Hz, 6H) | null | [('s', [], '2H', 7.74, 7.74), ('d', ['6.8Hz'], '1H', 7.28, 7.28), ('m', [], '1H', 4.79, 4.73), ('s', [], '3H', 3.64, 3.64), ('m', [], '3H', 1.71, 1.6), ('d', ['4.8Hz'], '6H', 0.92, 0.92)] | 16 | 7 | 16 |
10.1002_anie.202402882 | COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(Br)nc(-c2ccccn2)c1 | 2 | 2 | [0.54403474 0.30585938 0.68321924 0.38281254] | [0.08726648 0.41484378 0.91022256 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 8.65 (d, J = 4.8 Hz, 1H), 8.62 (s, 1H), 8.39 (d, J = 8.0 Hz, 1H), 7.89 (s, 1H), 7.84 (t, J = 7.6 Hz, 1H), 7.34 (dd, J = 6.0, 7.6 Hz, 1H), 6.97 (d, J = 8.3 Hz, 1H), 4.84-4.90 (m, 1H), 3.77 (s, 3H), 1.66-1.79 (m, 3H), 0.98 (d, J = 6.4 Hz, 3H), 0.97 (d, J = 6.4 Hz, 3H) | null | [('d', ['4.8Hz'], '1H', 8.65, 8.65), ('s', [], '1H', 8.62, 8.62), ('d', ['8.0Hz'], '1H', 8.39, 8.39), ('s', [], '1H', 7.89, 7.89), ('t', ['7.6Hz'], '1H', 7.84, 7.84), ('dd', ['6.0Hz', '7.6Hz'], '1H', 7.34, 7.34), ('d', ['8.3Hz'], '1H', 6.97, 6.97), ('m', [], '1H', 4.9, 4.84), ('s', [], '3H', 3.77, 3.77), ('m', [], '3H'... | 20 | 12 | 20 |
10.1002_anie.202402882 | COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(Br)nc(-c2ccccn2)c1 | 2 | 2 | [0.54403474 0.30585938 0.68321924 0.38281254] | [0.08726648 0.41484378 0.91022256 0.57890628] | 13C NMR | 100 MHz | CDCl3 | 173.20, 163.96, 157.99, 153.73, 149.22, 144.39, 142.46, 137.18, 126.27, 124.73, 121.76, 116.44, 52.55, 51.41, 41.65, 24.97, 22.79, 21.93 | null | [(173.2, None, None), (163.96, None, None), (157.99, None, None), (153.73, None, None), (149.22, None, None), (144.39, None, None), (142.46, None, None), (137.18, None, None), (126.27, None, None), (124.73, None, None), (121.76, None, None), (116.44, None, None), (52.55, None, None), (51.41, None, None), (41.65, None, ... | 18 | 17 | 18 |
10.1002_anie.202402882 | COC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccn2)c1 | 2 | 2 | [0.54790096 0.60351566 0.68708546 0.68867192] | [0.08671416 0.71835943 0.90856554 0.90312503] | 1H NMR | 300 MHz | CDCl3 | 8.66 (d, J = 3.9 Hz, 1H), 8.63 (s, 1H), 8.59 (d, J = 8.1 Hz, 1H), 8.22 (s, 1H), 8.15 (d, J = 6.6 Hz, 2H), 7.82 (td, J = 7.8, 1.8 Hz, 1H), 7.42-7.51 (m, 3H), 7.33 (dd, J = 7.5, 5.7 Hz, 1H), 7.26 (d, J = 8.4 Hz, 1H), 4.90-4.98 (m, 1H), 3.77 (s, 3H), 1.69-1.80 (m, 3H), 1.01 (d, J = 6.0 Hz, 3H), 0.97 (d, J = 6.0 Hz, 3H) | null | [('d', ['3.9Hz'], '1H', 8.66, 8.66), ('s', [], '1H', 8.63, 8.63), ('d', ['8.1Hz'], '1H', 8.59, 8.59), ('s', [], '1H', 8.22, 8.22), ('d', ['6.6Hz'], '2H', 8.15, 8.15), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.82, 7.82), ('m', [], '3H', 7.51, 7.42), ('dd', ['7.5Hz', '5.7Hz'], '1H', 7.33, 7.33), ('d', ['8.4Hz'], '1H', 7.26, 7.2... | 25 | 15 | 25 |
10.1002_anie.202402882 | COC(=O)[C@H](CC(C)C)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccn2)c1 | 2 | 2 | [0.54790096 0.60351566 0.68708546 0.68867192] | [0.08671416 0.71835943 0.90856554 0.90312503] | 13C NMR | 100 MHz | CDCl3 | 173.31, 165.63, 157.68, 156.50, 155.48, 149.00, 142.94, 138.47, 137.12, 129.54, 128.81, 127.09, 124.26, 121.63, 118.64, 115.46, 52.51, 51.36, 41.75, 24.99, 22.85, 21.96 | null | [(173.31, None, None), (165.63, None, None), (157.68, None, None), (156.5, None, None), (155.48, None, None), (149.0, None, None), (142.94, None, None), (138.47, None, None), (137.12, None, None), (129.54, None, None), (128.81, None, None), (127.09, None, None), (124.26, None, None), (121.63, None, None), (118.64, None... | 24 | 21 | 22 |
10.1002_anie.202402882 | COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccn2)c1 | 3 | 3 | [0.54790096 0.26015626 0.68598083 0.34531252] | [0.0878188 0.37265627 0.90856554 0.57890628] | 1H NMR | 400 MHz | CDCl3 | 8.71 (d, J = 4.0 Hz, 1H), 8.64 (d, J = 8.0 Hz, 1H), 8.62 (s, 1H), 8.25 (s, 1H), 8.19 (d, J = 7.2 Hz, 2H), 7.86 (t, J = 7.6 Hz, 1H), 7.51 (t, J = 7.2 Hz, 2H), 7.46 (t, J = 7.2 Hz, 1H), 7.36 (t, J = 6.4 Hz, 1H), 6.91 (d, J = 8.4 Hz, 1H), 4.91-4.96 (m, 1H), 3.79 (s, 3H), 1.71-1.82 (m, 3H), 1.02 (d, J = 6.0 Hz, 3H), 1.00 (... | null | [('d', ['4.0Hz'], '1H', 8.71, 8.71), ('d', ['8.0Hz'], '1H', 8.64, 8.64), ('s', [], '1H', 8.62, 8.62), ('s', [], '1H', 8.25, 8.25), ('d', ['7.2Hz'], '2H', 8.19, 8.19), ('t', ['7.6Hz'], '1H', 7.86, 7.86), ('t', ['7.2Hz'], '2H', 7.51, 7.51), ('t', ['7.2Hz'], '1H', 7.46, 7.46), ('t', ['6.4Hz'], '1H', 7.36, 7.36), ('d', ['8... | 25 | 15 | 25 |
10.1002_anie.202402882 | COC(=O)[C@@H](CC(C)C)NC(=O)c1cc(-c2ccccc2)nc(-c2ccccn2)c1 | 3 | 3 | [0.54790096 0.26015626 0.68598083 0.34531252] | [0.0878188 0.37265627 0.90856554 0.57890628] | 13C NMR | 100 MHz | CDCl3 | 173.24, 165.59, 157.71, 156.65, 155.55, 149.07, 142.98, 138.53, 137.01, 129.51, 128.79, 127.09, 124.21, 121.58, 118.57, 115.40, 52.46, 51.38, 41.83, 25.00, 22.81, 22.00 | null | [(173.24, None, None), (165.59, None, None), (157.71, None, None), (156.65, None, None), (155.55, None, None), (149.07, None, None), (142.98, None, None), (138.53, None, None), (137.01, None, None), (129.51, None, None), (128.79, None, None), (127.09, None, None), (124.21, None, None), (121.58, None, None), (118.57, No... | 24 | 21 | 22 |
10.1039_c8cc00594j | c1ccc(C2=NS(=O)(=O)N(C(c3ccccc3)c3ccccc3)C2=O)cc1 | 9 | 9 | [0.44682649 0.60703127 0.55397645 0.68203126] | [0.07622009 0.69296881 0.92679215 0.73359379] | 1H NMR | 300 MHz | CDCl3 | 6.49 (s, 1H), 7.36-7.46 (m, 10H), 7.49-7.55 (m, 2H), 7.68-7.73 (m, 1H), 8.53 (d, J = 8.7 Hz, 2H) | null | [('s', [], '1H', 6.49, 6.49), ('m', [], '10H', 7.46, 7.36), ('m', [], '2H', 7.55, 7.49), ('m', [], '1H', 7.73, 7.68), ('d', ['8.7Hz'], '2H', 8.53, 8.53)] | 16 | 7 | 16 |
10.1039_c8cc00594j | c1ccc(C2=NS(=O)(=O)N(C(c3ccccc3)c3ccccc3)C2=O)cc1 | 9 | 9 | [0.44682649 0.60703127 0.55397645 0.68203126] | [0.07622009 0.69296881 0.92679215 0.73359379] | 13C NMR | 125 MHz | CDCl3 | 63.7, 126.9, 128.8, 128.9, 129.0, 129.4, 132.2, 135.4, 136.3, 155.8, 163.8 | null | [(63.7, None, None), (126.9, None, None), (128.8, None, None), (128.9, None, None), (129.0, None, None), (129.4, None, None), (132.2, None, None), (135.4, None, None), (136.3, None, None), (155.8, None, None), (163.8, None, None)] | 21 | 11 | 11 |
10.1039_c8cc00594j | c1ccc(C(c2ccccc2)N2C(=O)C(c3ccc(C)cc3)=NS2(=O)=O)cc1 | 10 | 10 | [0.44240792 0.10683594 0.55949964 0.22753908] | [0.07566777 0.23828127 0.92623981 0.30234377] | 1H NMR | 300 MHz | CDCl3 | 2.46 (s, 3H), 6.48 (s, 1H), 7.32-7.45 (m, 12H), 8.45 (d, J = 8.4 Hz, 2H) | null | [('s', [], '3H', 2.46, 2.46), ('s', [], '1H', 6.48, 6.48), ('m', [], '12H', 7.45, 7.32), ('d', ['8.4Hz'], '2H', 8.45, 8.45)] | 18 | 7 | 18 |
10.1039_c8cc00594j | c1ccc(C(c2ccccc2)N2C(=O)C(c3ccc(C)cc3)=NS2(=O)=O)cc1 | 10 | 10 | [0.44240792 0.10683594 0.55949964 0.22753908] | [0.07566777 0.23828127 0.92623981 0.30234377] | 13C NMR | 125 MHz | CDCl3 | 22.3, 63.6, 124.2, 128.8, 129.0, 130.2, 132.4, 135.5, 148.3, 156.0, 163.5 | null | [(22.3, None, None), (63.6, None, None), (124.2, None, None), (128.8, None, None), (129.0, None, None), (130.2, None, None), (132.4, None, None), (135.5, None, None), (148.3, None, None), (156.0, None, None), (163.5, None, None)] | 22 | 12 | 11 |
10.1039_c8cc00594j | c1ccc(C(c2ccccc2)N2C(=O)C(c3cccc(C)c3)=NS2(=O)=O)cc1 | 10 | 10 | [0.43025691 0.45937501 0.572203 0.56406252] | [0.07401082 0.57578127 0.92458289 0.63984379] | 1H NMR | 300 MHz | CDCl3 | 2.40 (s, 3H), 6.48 (s, 1H), 7.34-7.45 (m, 11H), 7.52 (d, J = 7.5 Hz, 1H), 8.33-8.34 (m, 2H) | null | [('s', [], '3H', 2.4, 2.4), ('s', [], '1H', 6.48, 6.48), ('m', [], '11H', 7.45, 7.34), ('d', ['7.5Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 8.34, 8.33)] | 18 | 9 | 18 |
10.1039_c8cc00594j | c1ccc(C(c2ccccc2)N2C(=O)C(c3cccc(C)c3)=NS2(=O)=O)cc1 | 10 | 10 | [0.43025691 0.45937501 0.572203 0.56406252] | [0.07401082 0.57578127 0.92458289 0.63984379] | 13C NMR | 125 MHz | CDCl3 | 21.4, 63.6, 126.8, 128.8, 129.0, 129.3, 129.6, 132.5, 137.3, 139.3, 155.9, 163.9 | null | [(21.4, None, None), (63.6, None, None), (126.8, None, None), (128.8, None, None), (129.0, None, None), (129.3, None, None), (129.6, None, None), (132.5, None, None), (137.3, None, None), (139.3, None, None), (155.9, None, None), (163.9, None, None)] | 22 | 14 | 12 |
10.1039_c8cc00594j | c1ccc(C(c2ccccc2)N2C(=O)C(c3ccc(OC)cc3)=NS2(=O)=O)cc1 | 11 | 11 | [0.44240792 0.08164063 0.55949964 0.21562501] | [0.07456314 0.22734376 0.92623981 0.29140626] | 1H NMR | 300 MHz | CDCl3 | 3.91 (s, 3H), 6.47 (s, 1H), 6.98 (d, J = 9.3 Hz, 2H), 7.36-7.45 (m, 10H), 8.58 (d, J = 9.3 Hz, 2H) | null | [('s', [], '3H', 3.91, 3.91), ('s', [], '1H', 6.47, 6.47), ('d', ['9.3Hz'], '2H', 6.98, 6.98), ('m', [], '10H', 7.45, 7.36), ('d', ['9.3Hz'], '2H', 8.58, 8.58)] | 18 | 7 | 18 |
10.1039_c8cc00594j | c1ccc(C(c2ccccc2)N2C(=O)C(c3ccc(OC)cc3)=NS2(=O)=O)cc1 | 11 | 11 | [0.44240792 0.08164063 0.55949964 0.21562501] | [0.07456314 0.22734376 0.92623981 0.29140626] | 13C NMR | 125 MHz | CDCl3 | 56.0, 63.4, 115.1, 119.4, 128.7, 128.8, 129.0, 135.10, 135.6, 156.5, 162.3, 166.7 | null | [(56.0, None, None), (63.4, None, None), (115.1, None, None), (119.4, None, None), (128.7, None, None), (128.8, None, None), (129.0, None, None), (135.1, None, None), (135.6, None, None), (156.5, None, None), (162.3, None, None), (166.7, None, None)] | 22 | 12 | 12 |
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