Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1002_adsc.202000221 | CCSc1ccc(Cl)cc1 | 11 | 11 | [0.42804762 0.12089845 0.58435402 0.16894533] | [0.07622009 0.23125001 0.90911788 0.32539063] | 13C NMR | 100 MHz | CDCl3 | 135.3, 131.9, 130.5, 129.1, 28.1, 14.4 | null | [(135.3, None, None), (131.9, None, None), (130.5, None, None), (129.1, None, None), (28.1, None, None), (14.4, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.1c02200 | Cc1cc(C)c(N2c3ccc(cc3)C(c3c(C)cc(C)cc3C)=C3C=CC(=C(c4c(C)cc(C)cc4C)c4ccc(cc4)N(c4c(C)cc(C)cc4C)c4ccc(cc4)C(c4c(C)cc(C)cc4C)=C4C=CC(=C(c5c(C)cc(C)cc5C)c5ccc2cc5)S4(=O)=O)S3(=O)=O)c(C)c1 | 4 | 4 | [0.54797797 0.11796876 0.72996327 0.29335939] | [0.11424633 0.32656252 0.8826287 0.6554688 ] | 1H NMR | 500 MHz | C6D6 | 8.17 (d, J = 8.80 Hz, 8H), 6.93 (d, J = 8.75 Hz, 8H), 6.72 (s, 8H), 6.68 (s, 4H), 5.65 (s, 4H), 2.14 (s, 12H), 2.12 (s, 6H), 2.09 (s, 24H), 1.84 (s, 12 H) | null | [('d', ['8.80Hz'], '8H', 8.17, 8.17), ('d', ['8.75Hz'], '8H', 6.93, 6.93), ('s', [], '8H', 6.72, 6.72), ('s', [], '4H', 6.68, 6.68), ('s', [], '4H', 5.65, 5.65), ('s', [], '12H', 2.14, 2.14), ('s', [], '6H', 2.12, 2.12), ('s', [], '24H', 2.09, 2.09), ('s', [], '12H', 1.84, 1.84)] | 86 | 9 | 86 |
10.1021_ol5001632 | C=CCCCC#CCO | 2 | 1 | [0.18642628 0.15468751 0.37423452 0.18457033] | [0.13985426 0.2886719 0.85902577 0.7761719 ] | 1H NMR | not_known | CDCl3 | 5.79 (m, 1H), 5.00 (m, 2H), 4.25 (t, J = 2.3 Hz, 2H), 2.24 (tt, J = 7.3, 2.3 Hz, 2H), 2.15 (m, 2H), 1.61 (t, J = 7.3 Hz, 2H) | null | [('m', [], '1H', 5.79, 5.79), ('m', [], '2H', 5.0, 5.0), ('t', ['2.3Hz'], '2H', 4.25, 4.25), ('tt', ['7.3Hz', '2.3Hz'], '2H', 2.24, 2.24), ('m', [], '2H', 2.15, 2.15), ('t', ['7.3Hz'], '2H', 1.61, 1.61)] | 12 | 7 | 11 |
10.1021_ol5001632 | C=CCCCC#CCO | 2 | 1 | [0.18642628 0.15468751 0.37423452 0.18457033] | [0.13985426 0.2886719 0.85902577 0.7761719 ] | 13C NMR | not_known | CDCl3 | 138.0, 115.4, 86.3, 78.9, 51.5, 33.0, 28.0, 18.3 | null | [(138.0, None, None), (115.4, None, None), (86.3, None, None), (78.9, None, None), (51.5, None, None), (33.0, None, None), (28.0, None, None), (18.3, None, None)] | 8 | 8 | 8 |
10.1021_ol5001632 | C(O)(C#CCCCC=C)[Si](C)(C)C | 2 | 2 | [0.60916758 0.60273442 0.80595857 0.65429688] | [0.14206539 0.69218753 0.85902577 0.89765629] | 1H NMR | not_known | CDCl3 | 5.76 (m, 1H), 4.97 (m, 2H), 4.04 (d, J = 2.3 Hz, 1H), 2.24 (td, J = 7.3, 2.3 Hz, 2H), 2.13 (m, 2H), 1.58 (t, J = 7.3 Hz, 2H), 0.107 (s, 9H) | null | [('m', [], '1H', 5.76, 5.76), ('m', [], '2H', 4.97, 4.97), ('d', ['2.3Hz'], '1H', 4.04, 4.04), ('td', ['7.3Hz', '2.3Hz'], '2H', 2.24, 2.24), ('m', [], '2H', 2.13, 2.13), ('t', ['7.3Hz'], '2H', 1.58, 1.58), ('s', [], '9H', 0.11, 0.11)] | 20 | 8 | 19 |
10.1021_ol5001632 | C(O)(C#CCCCC=C)[Si](C)(C)C | 2 | 2 | [0.60916758 0.60273442 0.80595857 0.65429688] | [0.14206539 0.69218753 0.85902577 0.89765629] | 13C NMR | not_known | CDCl3 | 137.6, 114.8, 87.6, 80.3, 56.4, 32.4, 27.8, 18.1,-4.59 | null | [(137.6, None, None), (114.8, None, None), (87.6, None, None), (80.3, None, None), (56.4, None, None), (32.4, None, None), (27.8, None, None), (18.1, None, None), (-4.59, None, None)] | 11 | 9 | 9 |
10.1021_ol5001632 | C(=O)(C#CCCCC=C)[Si](C)(C)C | 3 | 3 | [0.61801209 0.28242188 0.81701424 0.33437501] | [0.14095983 0.38437502 0.85902577 0.70703132] | 1H NMR | not_known | CDCl3 | 5.76 (m, 1H), 5.02 (m, 2H), 2.45 (t, J = 7.3 Hz, 2H), 2.17 (m, 2H), 1.68 (t, J = 7.3 Hz, 2H), 0.219 (s, 9H) | null | [('m', [], '1H', 5.76, 5.76), ('m', [], '2H', 5.02, 5.02), ('t', ['7.3Hz'], '2H', 2.45, 2.45), ('m', [], '2H', 2.17, 2.17), ('t', ['7.3Hz'], '2H', 1.68, 1.68), ('s', [], '9H', 0.22, 0.22)] | 18 | 6 | 18 |
10.1021_ol5001632 | C(=O)(C#CCCCC=C)[Si](C)(C)C | 3 | 3 | [0.61801209 0.28242188 0.81701424 0.33437501] | [0.14095983 0.38437502 0.85902577 0.70703132] | 13C NMR | not_known | CDCl3 | 226.1, 136.7, 115.3, 102.8, 84.1, 32.2, 26.6, 18.2,-4.08 | null | [(226.1, None, None), (136.7, None, None), (115.3, None, None), (102.8, None, None), (84.1, None, None), (32.2, None, None), (26.6, None, None), (18.2, None, None), (-4.08, None, None)] | 11 | 9 | 9 |
10.1021_ol5001632 | C/C=C/CCC(=O)OCC | 5 | 5 | [0.56715601 0.77031253 0.71751319 0.80625006] | [0.14206539 0.85937507 0.85681465 0.89687501] | 1H NMR | not_known | CDCl3 | 5.54-5.37 (m, 2H), 4.13 (q, J = 7.1 Hz, 2H), 2.38-2.26 (m, 4H), 1.66-1.62 (m, 3H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('m', [], '2H', 5.54, 5.37), ('q', ['7.1Hz'], '2H', 4.13, 4.13), ('m', [], '4H', 2.38, 2.26), ('m', [], '3H', 1.66, 1.62), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 14 | 7 | 14 |
10.1021_ol5001632 | C/C=C/CCC(=O)OCC | 5 | 5 | [0.56715601 0.77031253 0.71751319 0.80625006] | [0.14206539 0.85937507 0.85681465 0.89687501] | 13C NMR | not_known | CDCl3 | 173.4, 129.3, 126.2, 60.3, 34.4, 28.0, 17.9, 14.3 | null | [(173.4, None, None), (129.3, None, None), (126.2, None, None), (60.3, None, None), (34.4, None, None), (28.0, None, None), (17.9, None, None), (14.3, None, None)] | 8 | 8 | 8 |
10.1021_ol5001632 | C/C=C/CCCO | 6 | 6 | [0.58484507 0.49609379 0.73077998 0.51093754] | [0.14095983 0.57421879 0.85847301 0.82578131] | 1H NMR | not_known | CDCl3 | 5.52-5.39 (m, 2H), 3.65 (t, J = 6.5 Hz, 2H), 2.11-2.04 (m, 2H), 1.68-1.59 (m, 5H) | null | [('m', [], '2H', 5.52, 5.39), ('t', ['6.5Hz'], '2H', 3.65, 3.65), ('m', [], '2H', 2.11, 2.04), ('m', [], '5H', 1.68, 1.59)] | 12 | 7 | 11 |
10.1021_ol5001632 | C/C=C/CCCO | 6 | 6 | [0.58484507 0.49609379 0.73077998 0.51093754] | [0.14095983 0.57421879 0.85847301 0.82578131] | 13C NMR | not_known | CDCl3 | 130.7, 125.5, 62.6, 32.4, 28.9, 17.9 | null | [(130.7, None, None), (125.5, None, None), (62.6, None, None), (32.4, None, None), (28.9, None, None), (17.9, None, None)] | 6 | 6 | 6 |
10.1021_ol5001632 | C(#C[C@@](CO)(CCCC=C)CCCC=CC)[Si](C)(C)C | 9 | 9 | [0.60695642 0.22519532 0.76173588 0.33925783] | [0.14040704 0.38437502 0.86013137 0.80234381] | 1H NMR | not_known | CDCl3 | 5.78 (m, 1H), 5.40 (m, 2H), 4.96 (m, 2H), 3.41 (d, J = 6.8 Hz, 2H), 2.04 (m, 2H), 1.95 (m, 2H), 1.63-1.41 (m, 12H), 0.129 (s, 9H) | null | [('m', [], '1H', 5.78, 5.78), ('m', [], '2H', 5.4, 5.4), ('m', [], '2H', 4.96, 4.96), ('d', ['6.8Hz'], '2H', 3.41, 3.41), ('m', [], '2H', 2.04, 2.04), ('m', [], '2H', 1.95, 1.95), ('m', [], '12H', 1.63, 1.41), ('s', [], '9H', 0.13, 0.13)] | 32 | 14 | 32 |
10.1021_ol5001632 | C(#C[C@@](CO)(CCCC=C)CCCC=CC)[Si](C)(C)C | 9 | 9 | [0.60695642 0.22519532 0.76173588 0.33925783] | [0.14040704 0.38437502 0.86013137 0.80234381] | 13C NMR | not_known | CDCl3 | 138.7, 131.1, 125.1, 114.6, 109.9, 88.2, 67.7, 42.5, 35.0, 34.9, 34.0, 32.9, 24.3, 23.7, 17.9, 0.217 | null | [(138.7, None, None), (131.1, None, None), (125.1, None, None), (114.6, None, None), (109.9, None, None), (88.2, None, None), (67.7, None, None), (42.5, None, None), (35.0, None, None), (34.9, None, None), (34.0, None, None), (32.9, None, None), (24.3, None, None), (23.7, None, None), (17.9, None, None), (0.217, None, ... | 18 | 16 | 16 |
10.1021_ol5001632 | C#C[C@@](CO)(CCCC=C)CCCC=CC | 10 | 10 | [0.59700635 0.1475586 0.72746326 0.25468751] | [0.14095983 0.28906252 0.86344805 0.56406252] | 1H NMR | not_known | CDCl3 | 5.78 (m, 1H), 5.41 (m, 2H), 4.96 (m, 2H), 3.47 (d, J = 6.4 Hz, 2H), 2.17 (s, 1H), 2.06 (m, 2H), 2.04 (m, 2H), 1.63-1.44 (m, 11H) | null | [('m', [], '1H', 5.78, 5.78), ('m', [], '2H', 5.41, 5.41), ('m', [], '2H', 4.96, 4.96), ('d', ['6.4Hz'], '2H', 3.47, 3.47), ('s', [], '1H', 2.17, 2.17), ('m', [], '2H', 2.06, 2.06), ('m', [], '2H', 2.04, 2.04), ('m', [], '11H', 1.63, 1.44)] | 24 | 14 | 23 |
10.1021_ol5001632 | C#C[C@@](CO)(CCCC=C)CCCC=CC | 10 | 10 | [0.59700635 0.1475586 0.72746326 0.25468751] | [0.14095983 0.28906252 0.86344805 0.56406252] | 13C NMR | not_known | CDCl3 | 138.2, 130.7, 124.8, 114.4, 87.3, 71.3, 67.4, 41.1, 34.6, 34.5, 33.7, 32.6, 23.9, 23.3, 17.6 | null | [(138.2, None, None), (130.7, None, None), (124.8, None, None), (114.4, None, None), (87.3, None, None), (71.3, None, None), (67.4, None, None), (41.1, None, None), (34.6, None, None), (34.5, None, None), (33.7, None, None), (32.6, None, None), (23.9, None, None), (23.3, None, None), (17.6, None, None)] | 15 | 15 | 15 |
10.1021_ol5001632 | C(OC(C)=O)[C@@](C#C)(CCCC=C)CCCC=CC | 10 | 10 | [0.59258407 0.62265631 0.72525214 0.73046882] | [0.14040704 0.76328131 0.85902577 0.89765629] | 1H NMR | not_known | CDCl3 | 5.78 (m, 1H), 5.40 (m, 2H), 4.98 (m, 2H), 4.00 (s, 2H), 2.12 (s, 1H), 2.06 (s, 3H), 2.03 (m, 2H), 1.96 (m, 2H), 1.63-1.44 (m, 11H) | null | [('m', [], '1H', 5.78, 5.78), ('m', [], '2H', 5.4, 5.4), ('m', [], '2H', 4.98, 4.98), ('s', [], '2H', 4.0, 4.0), ('s', [], '1H', 2.12, 2.12), ('s', [], '3H', 2.06, 2.06), ('m', [], '2H', 2.03, 2.03), ('m', [], '2H', 1.96, 1.96), ('m', [], '11H', 1.63, 1.44)] | 26 | 14 | 26 |
10.1021_ol5001632 | C(OC(C)=O)[C@@](C#C)(CCCC=C)CCCC=CC | 10 | 10 | [0.59258407 0.62265631 0.72525214 0.73046882] | [0.14040704 0.76328131 0.85902577 0.89765629] | 13C NMR | not_known | CDCl3 | 171.1, 138.8, 131.2, 125.5, 115.0, 86.8, 71.5, 68.0, 39.1, 36.0, 35.9, 34.3, 33.1, 24.5, 23.8, 21.2, 18.2 | null | [(171.1, None, None), (138.8, None, None), (131.2, None, None), (125.5, None, None), (115.0, None, None), (86.8, None, None), (71.5, None, None), (68.0, None, None), (39.1, None, None), (36.0, None, None), (35.9, None, None), (34.3, None, None), (33.1, None, None), (24.5, None, None), (23.8, None, None), (21.2, None, N... | 17 | 17 | 17 |
10.1021_ol5001632 | O(C[C@]12CCCC=CC1=CCCC2)C(C)=O | 11 | 11 | [0.64012343 0.29335939 0.74404676 0.35195314] | [0.14040704 0.40703128 0.85902577 0.66015625] | 1H NMR | not_known | CDCl3 | 5.87 (d, J = 12 Hz, 1H), 5.66 (t, J = 4.5 Hz, 1H), 5.46 (dt, J = 12, 4.5 Hz, 1H), 4.04 (d, J = 3.2 Hz, 2H), 2.17 (m, 2H), 2.07 (m, 2H), 2.02 (s, 3H), 1.68-1.22 (m, 8H) | null | [('d', ['12Hz'], '1H', 5.87, 5.87), ('t', ['4.5Hz'], '1H', 5.66, 5.66), ('dt', ['12Hz', '4.5Hz'], '1H', 5.46, 5.46), ('d', ['3.2Hz'], '2H', 4.04, 4.04), ('m', [], '2H', 2.17, 2.17), ('m', [], '2H', 2.07, 2.07), ('s', [], '3H', 2.02, 2.02), ('m', [], '8H', 1.68, 1.22)] | 20 | 11 | 20 |
10.1021_ol5001632 | O(C[C@]12CCCC=CC1=CCCC2)C(C)=O | 11 | 11 | [0.64012343 0.29335939 0.74404676 0.35195314] | [0.14040704 0.40703128 0.85902577 0.66015625] | 13C NMR | not_known | CDCl3 | 171.0, 138.0, 130.6, 130.1, 128.3, 68.2, 40.9, 36.5, 33.4, 30.5, 25.4, 23.2, 20.7, 17.7 | null | [(171.0, None, None), (138.0, None, None), (130.6, None, None), (130.1, None, None), (128.3, None, None), (68.2, None, None), (40.9, None, None), (36.5, None, None), (33.4, None, None), (30.5, None, None), (25.4, None, None), (23.2, None, None), (20.7, None, None), (17.7, None, None)] | 14 | 14 | 14 |
10.1021_ol5001632 | OC[C@]12CCCC=CC1=CCCC2 | 11 | 11 | [0.61358986 0.71484382 0.71309091 0.77421878] | [0.14261818 0.81093751 0.85902577 0.89843757] | 1H NMR | not_known | CDCl3 | 5.94 (d, J = 12 Hz, 1H), 5.76 (t, J = 4.5 Hz, 1H), 5.51 (dt, J = 12, 4.5 Hz, 1H), 3.70 (dd, J = 10.6, 10.6 Hz, 1H), 3.35 (dd, J = 10.6, 10.6 Hz, 1H), 2.19 (m, 2H), 2.12 (m, 2H), 1.75-1.13 (m, 9H) | null | [('d', ['12Hz'], '1H', 5.94, 5.94), ('t', ['4.5Hz'], '1H', 5.76, 5.76), ('dt', ['12Hz', '4.5Hz'], '1H', 5.51, 5.51), ('dd', ['10.6Hz', '10.6Hz'], '1H', 3.7, 3.7), ('dd', ['10.6Hz', '10.6Hz'], '1H', 3.35, 3.35), ('m', [], '2H', 2.19, 2.19), ('m', [], '2H', 2.12, 2.12), ('m', [], '9H', 1.75, 1.13)] | 18 | 11 | 18 |
10.1021_ol5001632 | OC[C@]12CCCC=CC1=CCCC2 | 11 | 11 | [0.61358986 0.71484382 0.71309091 0.77421878] | [0.14261818 0.81093751 0.85902577 0.89843757] | 13C NMR | not_known | CDCl3 | 138.6, 131.7, 130.9, 129.7, 68.8, 44.4, 37.1, 33.7, 31.3, 26.3, 24.7, 18.6 | null | [(138.6, None, None), (131.7, None, None), (130.9, None, None), (129.7, None, None), (68.8, None, None), (44.4, None, None), (37.1, None, None), (33.7, None, None), (31.3, None, None), (26.3, None, None), (24.7, None, None), (18.6, None, None)] | 12 | 12 | 12 |
10.1039_c4cc01054j | NC(=O)c1ccccc1 | 0 | 0 | [0.11576287 0.13984376 0.22343751 0.20039063] | [0.24011951 0.14648438 0.8841453 0.17031252] | 1H NMR | 300 MHz | DMSO-d6 | 7.45-7.51 (m, 3H), 7.53 (s, 1H), 7.96-7.99 (m, 2H), 8.13 (s, 1H) | null | [('m', [], '3H', 7.51, 7.45), ('s', [], '1H', 7.53, 7.53), ('m', [], '2H', 7.99, 7.96), ('s', [], '1H', 8.13, 8.13)] | 7 | 4 | 7 |
10.1039_c4cc01054j | NC(=O)c1ccccc1Cl | 0 | 0 | [0.11576287 0.23710939 0.22343751 0.30273439] | [0.2370864 0.23593752 0.8841453 0.26015627] | 1H NMR | 300 MHz | DMSO-d6 | 7.38-7.63 (m, 4H), 7.63 (s, 1H), 7.91 (s, 1H) | null | [('m', [], '4H', 7.63, 7.38), ('s', [], '1H', 7.63, 7.63), ('s', [], '1H', 7.91, 7.91)] | 6 | 5 | 6 |
10.1039_c4cc01054j | NC(=O)c1cccc(Cl)c1 | 0 | 0 | [0.11551012 0.34140627 0.22343751 0.42539065] | [0.23936123 0.34160159 0.88667287 0.3654297 ] | 1H NMR | 300 MHz | DMSO-d6 | 7.49-7.65 (m, 3H), 7.85-7.94 (m, 2H), 8.12 (s, 1H) | null | [('m', [], '3H', 7.65, 7.49), ('m', [], '2H', 7.94, 7.85), ('s', [], '1H', 8.12, 8.12)] | 6 | 5 | 6 |
10.1039_c4cc01054j | NC(=O)c1ccc(C(F)(F)F)cc1 | 0 | 0 | [0.11601563 0.59140627 0.26463697 0.66015625] | [0.28207722 0.60156254 0.88465084 0.6484375 ] | 1H NMR | 300 MHz | DMSO-d6 | 7.67 (s, 1H), 7.86-7.89 (m, 2H), 8.10-8.12 (m, 2H), 8.24 (s, 1H) | null | [('s', [], '1H', 7.67, 7.67), ('m', [], '2H', 7.89, 7.86), ('m', [], '2H', 8.12, 8.1), ('s', [], '1H', 8.24, 8.24)] | 6 | 3 | 6 |
10.1039_c4cc01054j | NC(=O)c1ccc(Br)cc1 | 0 | 0 | [0.11551012 0.8507813 0.25705425 0.91640627] | [0.275 0.84765633 0.8856618 0.88359378] | 1H NMR | 300 MHz | DMSO-d6 | 7.51 (s, 1H, NH2), 7.68-7.73 (m, 2H), 7.83-7.88 (m, 2H), 8.10 (s, 1H, NH2) | null | [('s', [], '1H', 7.51, 7.51), ('m', [], '2H', 7.73, 7.68), ('m', [], '2H', 7.88, 7.83), ('s', [], '1H', 8.1, 8.1)] | 6 | 3 | 6 |
10.1039_c4cc01054j | Cc1ccc(C(N)=O)cc1 | 1 | 1 | [0.1167739 0.13554689 0.26135112 0.20039063] | [0.27778035 0.12988282 0.88465084 0.17656251] | 1H NMR | 300 MHz | DMSO-d6 | 2.37 (s, 3H), 7.27 (d, J = 8.15 Hz, 2H), 7.34 (s, 1H), 7.81 (d, J = 8.15 Hz, 2H), 7.94 (s, 1H) | null | [('s', [], '3H', 2.37, 2.37), ('d', ['8.15Hz'], '2H', 7.27, 7.27), ('s', [], '1H', 7.34, 7.34), ('d', ['8.15Hz'], '2H', 7.81, 7.81), ('s', [], '1H', 7.94, 7.94)] | 9 | 4 | 9 |
10.1039_c4cc01054j | Cc1cccc(C(N)=O)c1 | 1 | 1 | [0.11576287 0.24140626 0.22343751 0.32578127] | [0.23986674 0.23554688 0.88465084 0.28164064] | 1H NMR | 300 MHz | DMSO-d6 | 2.38 (s, 3H), 7.35-7.37 (m, 3H), 7.76-7.73 (m, 2H), 7.95 (s, 1H) | null | [('s', [], '3H', 2.38, 2.38), ('m', [], '3H', 7.37, 7.35), ('m', [], '2H', 7.76, 7.73), ('s', [], '1H', 7.95, 7.95)] | 9 | 6 | 9 |
10.1039_c4cc01054j | Cc1ccccc1C(N)=O | 1 | 1 | [0.11601563 0.36445313 0.22343751 0.42890626] | [0.23961398 0.35351566 0.88465084 0.38867191] | 1H NMR | 300 MHz | DMSO-d6 | 2.40 (s, 3H), 7.21-7.27 (m, 1H), 7.31-7.39 (m, 4H), 7.28 (s, 1H) | null | [('s', [], '3H', 2.4, 2.4), ('m', [], '1H', 7.27, 7.21), ('m', [], '4H', 7.39, 7.31), ('s', [], '1H', 7.28, 7.28)] | 9 | 6 | 9 |
10.1039_c4cc01054j | CC(C)(C)c1ccc(C(N)=O)cc1 | 1 | 1 | [0.11500461 0.6242188 0.26413146 0.70546877] | [0.28005515 0.61562505 0.88465084 0.66250002] | 1H NMR | 300 MHz | DMSO-d6 | 1.32 (s, 9H, CH3), 7.32 (s, 1H), 7.48-7.51 (m, 2H), 7.83-7.86 (m, 2H), 7.94 (s, 1H) | null | [('s', [], '9H', 1.32, 1.32), ('s', [], '1H', 7.32, 7.32), ('m', [], '2H', 7.51, 7.48), ('m', [], '2H', 7.86, 7.83), ('s', [], '1H', 7.94, 7.94)] | 15 | 4 | 15 |
10.1039_c4cc01054j | [N+](c1ccc(C(N)=O)cc1)(=O)[O-] | 2 | 2 | [0.1167739 0.45937502 0.26716454 0.52656255] | [0.28384651 0.45156252 0.88465084 0.49843752] | 1H NMR | 300 MHz | DMSO-d6 | 5.65 (s, 2H), 6.52-6.57 (m, 2H), 7.59-7.64 (m, 2H) | null | [('s', [], '2H', 5.65, 5.65), ('m', [], '2H', 6.57, 6.52), ('m', [], '2H', 7.64, 7.59)] | 6 | 3 | 6 |
10.1039_c4cc01054j | NC(=O)c1ccc(N)cc1 | 2 | 2 | [0.11652115 0.6164063 0.26564799 0.68515631] | [0.28258273 0.60703127 0.8841453 0.65390631] | 1H NMR | 300 MHz | DMSO-d6 | 5.67 (s, 2H, NH2), 6.57-6.66 (m, 2H), 6.99-7.12 (m, 1H), 7.65-7.75 (m, 3H) | null | [('s', [], '2H', 5.67, 5.67), ('m', [], '2H', 6.66, 6.57), ('m', [], '1H', 7.12, 6.99), ('m', [], '3H', 7.75, 7.65)] | 8 | 4 | 8 |
10.1039_c4cc01054j | CCCCCNC(=O)c1ccccc1 | 3 | 3 | [0.12890626 0.22851564 0.27853862 0.27695315] | [0.29648438 0.21562501 0.88465084 0.28125002] | 1H NMR | 300 MHz | CDCl3 | 0.88 (t, J = 7.48 Hz, 3H), 1.29-1.35 (m, 4H), 1.52-1.63 (m, 2H), 3.37-3.44 (m, 2H), 6.49 (s, 1H), 7.32-7.48 (m, 3H), 7.73-7.78 (m, 2H) | null | [('t', ['7.48Hz'], '3H', 0.88, 0.88), ('m', [], '4H', 1.35, 1.29), ('m', [], '2H', 1.63, 1.52), ('m', [], '2H', 3.44, 3.37), ('s', [], '1H', 6.49, 6.49), ('m', [], '3H', 7.48, 7.32), ('m', [], '2H', 7.78, 7.73)] | 17 | 9 | 17 |
10.1039_c4cc01054j | CC(C)(C)NC(=O)c1ccccc1 | 3 | 3 | [0.11652115 0.53515629 0.23885572 0.59453128] | [0.25402116 0.52968752 0.88465084 0.57890628] | 1H NMR | 300 MHz | CDCl3 | 1.46 (s, 9H), 5.98 (s, 1H), 7.35-7.49 (m, 3H), 7.68-7.75 (m, 2H) | null | [('s', [], '9H', 1.46, 1.46), ('s', [], '1H', 5.98, 5.98), ('m', [], '3H', 7.49, 7.35), ('m', [], '2H', 7.75, 7.68)] | 15 | 5 | 15 |
10.1002_ejoc.202001596 | COC(=O)CCC/C=C1\CC(C)(C)CCC1=O | 4 | 4 | [0.41479195 0.41718751 0.58214476 0.47500001] | [0.093342 0.48046879 0.90580395 0.65703128] | 1H NMR | 400 MHz | CDCl3 | 1.03 (s, 6H), 1.68 (t, J = 7.3 Hz, 2H), 1.77 (quint, J = 7.3 Hz, 2H), 2.13 (dt, J = 7.3, 7.3 Hz, 2H), 2.26 (s, 2H), 2.33 (t, J = 7.3 Hz, 2H), 2.42 (t, J = 7.3 Hz, 2H), 3.67 (s, 3H), 6.56 (m, 1H) | null | [('s', [], '6H', 1.03, 1.03), ('t', ['7.3Hz'], '2H', 1.68, 1.68), ('p', ['7.3Hz'], '2H', 1.77, 1.77), ('dt', ['7.3Hz', '7.3Hz'], '2H', 2.13, 2.13), ('s', [], '2H', 2.26, 2.26), ('t', ['7.3Hz'], '2H', 2.33, 2.33), ('t', ['7.3Hz'], '2H', 2.42, 2.42), ('s', [], '3H', 3.67, 3.67), ('m', [], '1H', 6.56, 6.56)] | 22 | 9 | 22 |
10.1002_ejoc.202001596 | COC(=O)CCC/C=C1\CC(C)(C)CCC1O | 4 | 4 | [0.41644892 0.69765626 0.58214476 0.75546881] | [0.093342 0.7597657 0.90525171 0.90625007] | 1H NMR | 400 MHz | CDCl3 | 0.88 (s, 3H), 0.90 (s, 3H), 1.29 (m, 2H), 1.58 (m, 2H), 1.69 (quint, J = 7.3 Hz, 2H), 1.79 (m, 2H), 2.05 (dt, J = 7.3, 7.3 Hz, 2H), 2.18 (d, J = 13.7 Hz, 1H), 2.31 (t, J = 7.3 Hz, 2H), 3.67 (s, 3H), 4.01 (br, 1H), 5.43 (t, J = 7.3 Hz, 1H) | null | [('s', [], '3H', 0.88, 0.88), ('s', [], '3H', 0.9, 0.9), ('m', [], '2H', 1.29, 1.29), ('m', [], '2H', 1.58, 1.58), ('p', ['7.3Hz'], '2H', 1.69, 1.69), ('m', [], '2H', 1.79, 1.79), ('dt', ['7.3Hz', '7.3Hz'], '2H', 2.05, 2.05), ('d', ['13.7Hz'], '1H', 2.18, 2.18), ('t', ['7.3Hz'], '2H', 2.31, 2.31), ('s', [], '3H', 3.67,... | 24 | 11 | 24 |
10.1002_ejoc.202001596 | COC(=O)CCC/C=C1\CC(C)(C)CCC1O | 4 | 4 | [0.41644892 0.69765626 0.58214476 0.75546881] | [0.093342 0.7597657 0.90525171 0.90625007] | 13C NMR | 100 MHz | CDCl3 | 25.0, 26.2, 28.0, 28.1, 31.9, 32.6, 33.6, 35.7, 39.0, 51.5, 73.4, 121.7, 140.0, 174.1 | null | [(25.0, None, None), (26.2, None, None), (28.0, None, None), (28.1, None, None), (31.9, None, None), (32.6, None, None), (33.6, None, None), (35.7, None, None), (39.0, None, None), (51.5, None, None), (73.4, None, None), (121.7, None, None), (140.0, None, None), (174.1, None, None)] | 14 | 13 | 14 |
10.1002_ejoc.202001596 | O(C(=O)CCC[C@@H](CC(OCC)=O)C1=CCCC(C)(C)C1)C | 5 | 5 | [0.42418137 0.69609378 0.57330763 0.78203128] | [0.09389432 0.78671881 0.90580395 0.90078126] | 1H NMR | 400 MHz | CDCl3 | 0.87 (s, 3H), 0.88 (s, 3H), 1.21 (t, J = 6.9 Hz, 3H), 1.27 (t, J = 6.4 Hz, 2H), 1.30-1.72 (m, 6H), 2.00 (br, 2H), 2.21-2.36 (m, 4H), 2.45 (m, 1H), 3.65 (s, 3H), 4.07 (q, J = 6.9 Hz, 2H), 5.42 (s, 1H) | null | [('s', [], '3H', 0.87, 0.87), ('s', [], '3H', 0.88, 0.88), ('t', ['6.9Hz'], '3H', 1.21, 1.21), ('t', ['6.4Hz'], '2H', 1.27, 1.27), ('m', [], '6H', 1.72, 1.3), ('br', [], '2H', 2.0, 2.0), ('m', [], '4H', 2.36, 2.21), ('m', [], '1H', 2.45, 2.45), ('s', [], '3H', 3.65, 3.65), ('q', ['6.9Hz'], '2H', 4.07, 4.07), ('s', [], ... | 30 | 13 | 30 |
10.1002_ejoc.202001596 | O(C(=O)CCC[C@@H](CC(OCC)=O)C1=CCCC(C)(C)C1)C | 5 | 5 | [0.42418137 0.69609378 0.57330763 0.78203128] | [0.09389432 0.78671881 0.90580395 0.90078126] | 13C NMR | 100 MHz | CDCl3 | 14.3, 22.6, 23.1, 28.1, 28.3, 28.9, 32.1, 33.9, 35.2, 38.1, 39.3, 43.7, 51.5, 60.1, 122.3, 136.4, 172.7, 174.1 | null | [(14.3, None, None), (22.6, None, None), (23.1, None, None), (28.1, None, None), (28.3, None, None), (28.9, None, None), (32.1, None, None), (33.9, None, None), (35.2, None, None), (38.1, None, None), (39.3, None, None), (43.7, None, None), (51.5, None, None), (60.1, None, None), (122.3, None, None), (136.4, None, None... | 18 | 17 | 18 |
10.1002_ejoc.202001596 | COC(=O)C1=C(O)C[C@@]([H])(C2=CCCC(C)(C)C2)CC1 | 6 | 6 | [0.42362906 0.31132815 0.57275534 0.3902344 ] | [0.093342 0.39609377 0.90580395 0.57343754] | 1H NMR | 400 MHz | CDCl3 | 0.89 (s, 3H), 0.90 (s, 3H), 1.30 (t, J = 6.9 Hz, 2H), 1.38 (m, 1H), 1.70 (brs, 2H), 1.77 (m, 1H), 2.02 (m, 2H), 2.10-2.40 (m, 5H), 3.75 (s, 3H), 5.39 (br, 1H), 12.10 (s, 1H) | null | [('s', [], '3H', 0.89, 0.89), ('s', [], '3H', 0.9, 0.9), ('t', ['6.9Hz'], '2H', 1.3, 1.3), ('m', [], '1H', 1.38, 1.38), ('brs', [], '2H', 1.7, 1.7), ('m', [], '1H', 1.77, 1.77), ('m', [], '2H', 2.02, 2.02), ('m', [], '5H', 2.4, 2.1), ('s', [], '3H', 3.75, 3.75), ('br', [], '1H', 5.39, 5.39), ('s', [], '1H', 12.1, 12.1)... | 24 | 11 | 24 |
10.1002_ejoc.202001596 | COC(=O)C1=C(O)C[C@@]([H])(C2=CCCC(C)(C)C2)CC1 | 6 | 6 | [0.42362906 0.31132815 0.57275534 0.3902344 ] | [0.093342 0.39609377 0.90580395 0.57343754] | 13C NMR | 100 MHz | CDCl3 | 22.3, 23.1, 27.2, 28.0, 28.3, 29.0, 34.0, 35.2, 40.4, 40.6, 51.3, 97.1, 119.1, 138.7, 172.0, 172.9 | null | [(22.3, None, None), (23.1, None, None), (27.2, None, None), (28.0, None, None), (28.3, None, None), (29.0, None, None), (34.0, None, None), (35.2, None, None), (40.4, None, None), (40.6, None, None), (51.3, None, None), (97.1, None, None), (119.1, None, None), (138.7, None, None), (172.0, None, None), (172.9, None, No... | 16 | 15 | 16 |
10.1002_ejoc.202001596 | COC(=O)C1=CC[C@H](C2=CCCC(C)(C)C2)CC1 | 7 | 8 | [0.42528602 0.81250007 0.572203 0.89062507] | [0.09278968 0.07207031 0.90580395 0.30117189] | 1H NMR | 400 MHz | CDCl3 | 0.887 (s, 3H), 0.895 (s, 3H), 1.30 (t, J = 6.4 Hz, 2H), 1.44 (m, 1H), 1.71 (brs, 2H), 1.80 (m, 1H), 2.00-2.30 (m, 6H), 2.43 (m, 1H), 3.72 (s, 3H), 5.38 (brs, 1H), 6.99 (m, 1H) | null | [('s', [], '3H', 0.89, 0.89), ('s', [], '3H', 0.9, 0.9), ('t', ['6.4Hz'], '2H', 1.3, 1.3), ('m', [], '1H', 1.44, 1.44), ('brs', [], '2H', 1.71, 1.71), ('m', [], '1H', 1.8, 1.8), ('m', [], '6H', 2.3, 2.0), ('m', [], '1H', 2.43, 2.43), ('s', [], '3H', 3.72, 3.72), ('brs', [], '1H', 5.38, 5.38), ('m', [], '1H', 6.99, 6.99... | 24 | 11 | 24 |
10.1002_ejoc.202001596 | COC(=O)C1=CC[C@H](C2=CCCC(C)(C)C2)CC1 | 7 | 8 | [0.42528602 0.81250007 0.572203 0.89062507] | [0.09278968 0.07207031 0.90580395 0.30117189] | 13C NMR | 100 MHz | CDCl3 | 23.1, 24.6, 26.9, 27.9, 28.4, 29.0, 31.0, 35.2, 40.2, 40.4, 51.5, 118.6, 129.8, 139.5, 139.7, 167.9 | null | [(23.1, None, None), (24.6, None, None), (26.9, None, None), (27.9, None, None), (28.4, None, None), (29.0, None, None), (31.0, None, None), (35.2, None, None), (40.2, None, None), (40.4, None, None), (51.5, None, None), (118.6, None, None), (129.8, None, None), (139.5, None, None), (139.7, None, None), (167.9, None, N... | 16 | 15 | 16 |
10.1002_ejoc.202001596 | CC1(C)CCC=C([C@@H]2CC=C(C(=O)O)CC2)C1 | 8 | 8 | [0.42859994 0.57734379 0.56888912 0.65703128] | [0.093342 0.66171881 0.90580395 0.82421882] | 1H NMR | 400 MHz | CDCl3 | 0.89 (s, 3H), 0.90 (s, 3H), 1.30 (t, J = 6.4 Hz, 2H), 1.45 (m, 1H), 1.71 (brs, 2H), 1.81 (m, 1H), 2.01-2.33 (m, 6H), 2.43 (m, 1H), 5.38 (brs, 1H), 7.13 (m, 1H) | null | [('s', [], '3H', 0.89, 0.89), ('s', [], '3H', 0.9, 0.9), ('t', ['6.4Hz'], '2H', 1.3, 1.3), ('m', [], '1H', 1.45, 1.45), ('brs', [], '2H', 1.71, 1.71), ('m', [], '1H', 1.81, 1.81), ('m', [], '6H', 2.33, 2.01), ('m', [], '1H', 2.43, 2.43), ('brs', [], '1H', 5.38, 5.38), ('m', [], '1H', 7.13, 7.13)] | 22 | 11 | 21 |
10.1002_ejoc.202001596 | CC1(C)CCC=C([C@@H]2CC=C(C(=O)O)CC2)C1 | 8 | 8 | [0.42859994 0.57734379 0.56888912 0.65703128] | [0.093342 0.66171881 0.90580395 0.82421882] | 13C NMR | 100 MHz | CDCl3 | 23.1, 24.2, 26.8, 28.0, 28.4, 29.0, 31.1, 35.2, 40.1, 40.4, 118.8, 129.2, 139.3, 142.4, 172.0 | null | [(23.1, None, None), (24.2, None, None), (26.8, None, None), (28.0, None, None), (28.4, None, None), (29.0, None, None), (31.1, None, None), (35.2, None, None), (40.1, None, None), (40.4, None, None), (118.8, None, None), (129.2, None, None), (139.3, None, None), (142.4, None, None), (172.0, None, None)] | 15 | 14 | 15 |
10.1002_adsc.202000795 | c1ccc(Cn2cc(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.16044882 0.08764649 0.28775847 0.13886719] | [0.34409505 0.08496095 0.8897867 0.16113281] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 7.2 Hz, 2H), 7.79 (s, 1H), 7.66-7.30 (m, 5H), 7.26-7.23 (m, 3H), 5.58 (s, 2H) | null | [('d', ['7.2Hz'], '2H', 7.81, 7.81), ('s', [], '1H', 7.79, 7.79), ('m', [], '5H', 7.66, 7.3), ('m', [], '3H', 7.26, 7.23), ('s', [], '2H', 5.58, 5.58)] | 13 | 8 | 13 |
10.1002_adsc.202000795 | c1ccc(Cn2cc(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.16044882 0.08764649 0.28775847 0.13886719] | [0.34409505 0.08496095 0.8897867 0.16113281] | 13C NMR | 100 MHz | CDCl3 | 148.2, 134.6, 130.5, 129.1, 128.8, 128.1, 128.0, 125.6, 119.4, 54.2 | null | [(148.2, None, None), (134.6, None, None), (130.5, None, None), (129.1, None, None), (128.8, None, None), (128.1, None, None), (128.0, None, None), (125.6, None, None), (119.4, None, None), (54.2, None, None)] | 15 | 11 | 10 |
10.1002_adsc.202000795 | FC(C1C=CC(C2N=NN(CC3C=CC=CC=3)C=2)=CC=1)(F)F | 3 | 3 | [0.13614676 0.19433596 0.30129029 0.24824219] | [0.34464739 0.17929688 0.88923436 0.27109377] | 1H NMR | 400 MHz | CDCl3 | 7.91 (d, J = 8.2 Hz, 2H), 7.74 (s, 1H), 7.65 (d, J = 8.2 Hz, 2H), 7.41-7.39 (m, 3H), 7.34-7.31 (m, 2H), 5.59 (s, 2H) | null | [('d', ['8.2Hz'], '2H', 7.91, 7.91), ('s', [], '1H', 7.74, 7.74), ('d', ['8.2Hz'], '2H', 7.65, 7.65), ('m', [], '3H', 7.41, 7.39), ('m', [], '2H', 7.34, 7.31), ('s', [], '2H', 5.59, 5.59)] | 12 | 7 | 12 |
10.1002_adsc.202000795 | FC(C1C=CC(C2N=NN(CC3C=CC=CC=3)C=2)=CC=1)(F)F | 3 | 3 | [0.13614676 0.19433596 0.30129029 0.24824219] | [0.34464739 0.17929688 0.88923436 0.27109377] | 13C NMR | 100 MHz | CDCl3 | 146.8, 134.3, 133.9, 130.1, 129.8, 129.2, 128.9, 128.1, 125.8, 125.8, 125.4, 122.7, 120.2, 54.3 | null | [(146.8, None, None), (134.3, None, None), (133.9, None, None), (130.1, None, None), (129.8, None, None), (129.2, None, None), (128.9, None, None), (128.1, None, None), (125.8, None, None), (125.8, None, None), (125.4, None, None), (122.7, None, None), (120.2, None, None), (54.3, None, None)] | 16 | 12 | 14 |
10.1002_adsc.202000795 | FC(C1C=C(C2N=NN(CC3C=CC=CC=3)C=2)C=C(C(F)(F)F)C=1)(F)F | 3 | 3 | [0.12951892 0.30039065 0.29659558 0.36640626] | [0.34437122 0.28945314 0.89033904 0.38007813] | 1H NMR | 400 MHz | CDCl3 | 8.25 (s, 2H), 7.81 (s, 2H), 7.52-7.37 (m, 3H), 7.38-7.29 (m, 2H), 5.62 (s, 2H) | null | [('s', [], '2H', 8.25, 8.25), ('s', [], '2H', 7.81, 7.81), ('m', [], '3H', 7.52, 7.37), ('m', [], '2H', 7.38, 7.29), ('s', [], '2H', 5.62, 5.62)] | 11 | 7 | 11 |
10.1002_adsc.202000795 | FC(C1C=C(C2N=NN(CC3C=CC=CC=3)C=2)C=C(C(F)(F)F)C=1)(F)F | 3 | 3 | [0.12951892 0.30039065 0.29659558 0.36640626] | [0.34437122 0.28945314 0.89033904 0.38007813] | 13C NMR | 100 MHz | CDCl3 | 145.5, 134.1, 132.6, 132.4, 132.0, 129.3, 129.1, 128.2, 125.6, 124.5, 121.8, 121.5, 120.4, 54.5 | null | [(145.5, None, None), (134.1, None, None), (132.6, None, None), (132.4, None, None), (132.0, None, None), (129.3, None, None), (129.1, None, None), (128.2, None, None), (125.6, None, None), (124.5, None, None), (121.8, None, None), (121.5, None, None), (120.4, None, None), (54.5, None, None)] | 17 | 12 | 14 |
10.1002_adsc.202000795 | OCc1cn(Cc2ccccc2)nn1 | 3 | 3 | [0.15796338 0.41328126 0.26842729 0.46640627] | [0.34464739 0.39921878 0.89033904 0.47500001] | 1H NMR | 400 MHz | CDCl3 | 7.46 (s, 1H), 7.42-7.37 (m, 3H), 7.31-7.29 (m, 2H), 5.54 (s, 2H), 4.79 (s, 2H) | null | [('s', [], '1H', 7.46, 7.46), ('m', [], '3H', 7.42, 7.37), ('m', [], '2H', 7.31, 7.29), ('s', [], '2H', 5.54, 5.54), ('s', [], '2H', 4.79, 4.79)] | 11 | 7 | 10 |
10.1002_adsc.202000795 | OCc1cn(Cc2ccccc2)nn1 | 3 | 3 | [0.15796338 0.41328126 0.26842729 0.46640627] | [0.34464739 0.39921878 0.89033904 0.47500001] | 13C NMR | 100 MHz | CDCl3 | 148.02, 134.48, 129.14, 128.81, 128.12, 121.52, 56.63, 54.21 | null | [(148.02, None, None), (134.48, None, None), (129.14, None, None), (128.81, None, None), (128.12, None, None), (121.52, None, None), (56.63, None, None), (54.21, None, None)] | 10 | 8 | 8 |
10.1002_adsc.202000795 | COc1ccc(Cn2cc(-c3ccccc3)nn2)c(OC)c1 | 3 | 3 | [0.15603027 0.51484379 0.29687175 0.58671878] | [0.34464739 0.49375002 0.89033904 0.60078129] | 1H NMR | 400 MHz | CDCl3 | 7.82-7.80 (m, 2H), 7.69 (s, 1H), 7.43-7.39 (m, 2H), 7.33-7.28 (m, 1H), 7.25-7.23 (m, 1H), 6.52-6.49 (m, 2H), 5.53 (s, 2H), 3.87 (s, 3H), 3.83 (s, 3H) | null | [('m', [], '2H', 7.82, 7.8), ('s', [], '1H', 7.69, 7.69), ('m', [], '2H', 7.43, 7.39), ('m', [], '1H', 7.33, 7.28), ('m', [], '1H', 7.25, 7.23), ('m', [], '2H', 6.52, 6.49), ('s', [], '2H', 5.53, 5.53), ('s', [], '3H', 3.87, 3.87), ('s', [], '3H', 3.83, 3.83)] | 17 | 10 | 17 |
10.1002_adsc.202000795 | COc1ccc(Cn2cc(-c3ccccc3)nn2)c(OC)c1 | 3 | 3 | [0.15603027 0.51484379 0.29687175 0.58671878] | [0.34464739 0.49375002 0.89033904 0.60078129] | 13C NMR | 100 MHz | CDCl3 | 161.6, 158.4, 131.4, 130.9, 128.7, 127.9, 125.6, 119.5, 115.4, 104.6, 98.8, 55.5, 55.4, 48.8 | null | [(161.6, None, None), (158.4, None, None), (131.4, None, None), (130.9, None, None), (128.7, None, None), (127.9, None, None), (125.6, None, None), (119.5, None, None), (115.4, None, None), (104.6, None, None), (98.8, None, None), (55.5, None, None), (55.4, None, None), (48.8, None, None)] | 17 | 15 | 14 |
10.1002_adsc.202000795 | C(#N)C1C=CC(CN2N=NC(C3C=CC=CC=3)=C2)=CC=1 | 3 | 3 | [0.15796338 0.62890625 0.3004618 0.69140632] | [0.34464739 0.61953126 0.89033904 0.69453129] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.81 (m, 2H), 7.74 (s, 1H), 7.71-7.68 (m, 2H), 7.46-7.34 (m, 5H), 5.67 (s, 2H) | null | [('m', [], '2H', 7.84, 7.81), ('s', [], '1H', 7.74, 7.74), ('m', [], '2H', 7.71, 7.68), ('m', [], '5H', 7.46, 7.34), ('s', [], '2H', 5.67, 5.67)] | 12 | 7 | 12 |
10.1002_adsc.202000795 | C(#N)C1C=CC(CN2N=NC(C3C=CC=CC=3)=C2)=CC=1 | 3 | 3 | [0.15796338 0.62890625 0.3004618 0.69140632] | [0.34464739 0.61953126 0.89033904 0.69453129] | 13C NMR | 100 MHz | CDCl3 | 148.6, 139.9, 132.9, 130.1, 128.9, 128.4, 128.3, 125.7, 119.7, 118.1, 112.8, 53.4 | null | [(148.6, None, None), (139.9, None, None), (132.9, None, None), (130.1, None, None), (128.9, None, None), (128.4, None, None), (128.3, None, None), (125.7, None, None), (119.7, None, None), (118.1, None, None), (112.8, None, None), (53.4, None, None)] | 16 | 12 | 12 |
10.1002_adsc.202000795 | COC(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.1474693 0.71914064 0.2977002 0.78632817] | [0.34492353 0.71328126 0.89033904 0.78906257] | 1H NMR | 400 MHz | CDCl3 | 8.06-8.04 (m, 2H), 7.82-7.79 (m, 2H), 7.69 (s, 1H), 7.43-7.30 (m, 5H), 5.64 (s, 2H), 3.92 (s, 3H) | null | [('m', [], '2H', 8.06, 8.04), ('m', [], '2H', 7.82, 7.79), ('s', [], '1H', 7.69, 7.69), ('m', [], '5H', 7.43, 7.3), ('s', [], '2H', 5.64, 5.64), ('s', [], '3H', 3.92, 3.92)] | 15 | 8 | 15 |
10.1002_adsc.202000795 | COC(=O)c1ccc(Cn2cc(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.1474693 0.71914064 0.2977002 0.78632817] | [0.34492353 0.71328126 0.89033904 0.78906257] | 13C NMR | 100 MHz | CDCl3 | 166.4, 148.5, 139.5, 130.6, 130.4, 130.3, 128.8, 128.3, 127.8, 125.7, 119.5, 53.7, 52.2 | null | [(166.4, None, None), (148.5, None, None), (139.5, None, None), (130.6, None, None), (130.4, None, None), (130.3, None, None), (128.8, None, None), (128.3, None, None), (127.8, None, None), (125.7, None, None), (119.5, None, None), (53.7, None, None), (52.2, None, None)] | 17 | 13 | 13 |
10.1002_adsc.202000795 | c1ccc(-c2cn(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.15133554 0.82812507 0.2874823 0.88437506] | [0.34464739 0.80781254 0.89033904 0.89843757] | 1H NMR | 400 MHz | CDCl3 | 8.20 (s, 1H), 7.93-7.91 (m, 2H), 7.81-7.78 (m, 2H), 7.57-7.53 (m, 2H), 7.49-7.44 (m, 3H), 7.39-7.36 (m, 1H) | null | [('s', [], '1H', 8.2, 8.2), ('m', [], '2H', 7.93, 7.91), ('m', [], '2H', 7.81, 7.78), ('m', [], '2H', 7.57, 7.53), ('m', [], '3H', 7.49, 7.44), ('m', [], '1H', 7.39, 7.36)] | 11 | 7 | 11 |
10.1002_adsc.202000795 | c1ccc(-c2cn(-c3ccccc3)nn2)cc1 | 3 | 3 | [0.15133554 0.82812507 0.2874823 0.88437506] | [0.34464739 0.80781254 0.89033904 0.89843757] | 13C NMR | 100 MHz | CDCl3 | 148.4, 137.1, 130.2, 129.7, 128.9, 128.7, 128.4, 125.8, 120.5, 117.5, 29.7 | null | [(148.4, None, None), (137.1, None, None), (130.2, None, None), (129.7, None, None), (128.9, None, None), (128.7, None, None), (128.4, None, None), (125.8, None, None), (120.5, None, None), (117.5, None, None), (29.7, None, None)] | 14 | 10 | 11 |
10.1002_adsc.202000795 | COc1ccccc1-n1cc(-c2ccccc2)nn1 | 4 | 4 | [0.15050707 0.10507813 0.29217701 0.15839844] | [0.34464739 0.08491212 0.89033904 0.17714845] | 1H NMR | 400 MHz | CDCl3 | 8.35 (s, 1H), 7.96-7.93 (m, 2H), 7.88-7.85 (m, 1H), 7.50-7.44 (m, 3H), 7.40-7.35 (m, 1H), 7.17-7.12 (m, 2H), 3.94 (s, 3H) | null | [('s', [], '1H', 8.35, 8.35), ('m', [], '2H', 7.96, 7.93), ('m', [], '1H', 7.88, 7.85), ('m', [], '3H', 7.5, 7.44), ('m', [], '1H', 7.4, 7.35), ('m', [], '2H', 7.17, 7.12), ('s', [], '3H', 3.94, 3.94)] | 13 | 9 | 13 |
10.1002_adsc.202000795 | COc1ccccc1-n1cc(-c2ccccc2)nn1 | 4 | 4 | [0.15050707 0.10507813 0.29217701 0.15839844] | [0.34464739 0.08491212 0.89033904 0.17714845] | 13C NMR | 100 MHz | CDCl3 | 151.1, 147.2, 130.7, 130.1, 128.8, 128.1, 126.4, 125.8, 125.5, 121.8, 121.2, 112.3, 56.0 | null | [(151.1, None, None), (147.2, None, None), (130.7, None, None), (130.1, None, None), (128.8, None, None), (128.1, None, None), (126.4, None, None), (125.8, None, None), (125.5, None, None), (121.8, None, None), (121.2, None, None), (112.3, None, None), (56.0, None, None)] | 15 | 13 | 13 |
10.1002_adsc.202000795 | OCCCn1cc(-c2ccccc2)nn1 | 4 | 4 | [0.133109 0.21171876 0.29383398 0.26367189] | [0.34437122 0.19492188 0.89033904 0.28593751] | 1H NMR | 400 MHz | CDCl3 | 7.86-7.82 (m, 3H), 7.47-7.43 (m, 2H), 7.37-7.34 (m, 1H), 4.60 (t, J = 6.5 Hz, 2H), 3.72 (t, J = 6.5 Hz, 2H), 2.24-2.16 (m, 2H) | null | [('m', [], '3H', 7.86, 7.82), ('m', [], '2H', 7.47, 7.43), ('m', [], '1H', 7.37, 7.34), ('t', ['6.5Hz'], '2H', 4.6, 4.6), ('t', ['6.5Hz'], '2H', 3.72, 3.72), ('m', [], '2H', 2.24, 2.16)] | 13 | 8 | 12 |
10.1002_adsc.202000795 | OCCCn1cc(-c2ccccc2)nn1 | 4 | 4 | [0.133109 0.21171876 0.29383398 0.26367189] | [0.34437122 0.19492188 0.89033904 0.28593751] | 13C NMR | 100 MHz | CDCl3 | 147.8, 130.5, 128.8, 128.1, 125.7, 120.0, 58.8, 46.9, 32.5 | null | [(147.8, None, None), (130.5, None, None), (128.8, None, None), (128.1, None, None), (125.7, None, None), (120.0, None, None), (58.8, None, None), (46.9, None, None), (32.5, None, None)] | 11 | 9 | 9 |
10.1002_adsc.202000795 | c1ccc(-c2cn(C3CCCCC3)nn2)cc1 | 4 | 4 | [0.14194611 0.32050782 0.29714789 0.37363283] | [0.34409505 0.30507814 0.8897867 0.39687501] | 1H NMR | 400 MHz | CDCl3 | 7.84-7.81 (m, 2H), 7.76 (s, 1H), 7.43-7.40 (m, 2H), 7.34-7.29 (m, 1H), 4.53-4.45 (m, 1H), 2.28-2.16 (m, 2H), 1.97-1.92 (m, 2H), 1.85-1.74 (m, 3H), 1.54-1.43 (m, 2H), 1.36-1.28 (m, 1H) | null | [('m', [], '2H', 7.84, 7.81), ('s', [], '1H', 7.76, 7.76), ('m', [], '2H', 7.43, 7.4), ('m', [], '1H', 7.34, 7.29), ('m', [], '1H', 4.53, 4.45), ('m', [], '2H', 2.28, 2.16), ('m', [], '2H', 1.97, 1.92), ('m', [], '3H', 1.85, 1.74), ('m', [], '2H', 1.54, 1.43), ('m', [], '1H', 1.36, 1.28)] | 17 | 8 | 17 |
10.1002_adsc.202000795 | c1ccc(-c2cn(C3CCCCC3)nn2)cc1 | 4 | 4 | [0.14194611 0.32050782 0.29714789 0.37363283] | [0.34409505 0.30507814 0.8897867 0.39687501] | 13C NMR | 100 MHz | CDCl3 | 147.3, 130.9, 128.7, 127.9, 125.6, 117.2, 60.1, 33.6, 25.2, 25.1 | null | [(147.3, None, None), (130.9, None, None), (128.7, None, None), (127.9, None, None), (125.6, None, None), (117.2, None, None), (60.1, None, None), (33.6, None, None), (25.2, None, None), (25.1, None, None)] | 14 | 10 | 10 |
10.1002_adsc.202000795 | c1ccc(SCn2cc(-c3ccccc3)nn2)cc1 | 4 | 4 | [0.13089972 0.42187504 0.2977002 0.46953128] | [0.34409505 0.41484378 0.8897867 0.49140629] | 1H NMR | 400 MHz | CDCl3 | 7.80-7.77 (m, 3H), 7.44-7.39 (m, 2H), 7.38-7.30 (m, 6H), 5.67 (s, 2H) | null | [('m', [], '3H', 7.8, 7.77), ('m', [], '2H', 7.44, 7.39), ('m', [], '6H', 7.38, 7.3), ('s', [], '2H', 5.67, 5.67)] | 13 | 8 | 13 |
10.1002_adsc.202000795 | c1ccc(SCn2cc(-c3ccccc3)nn2)cc1 | 4 | 4 | [0.13089972 0.42187504 0.2977002 0.46953128] | [0.34409505 0.41484378 0.8897867 0.49140629] | 13C NMR | 100 MHz | CDCl3 | 148.3, 132.3, 131.8, 130.3, 129.5, 128.8, 128.7, 128.3, 125.7, 119.00, 53.96 | null | [(148.3, None, None), (132.3, None, None), (131.8, None, None), (130.3, None, None), (129.5, None, None), (128.8, None, None), (128.7, None, None), (128.3, None, None), (125.7, None, None), (119.0, None, None), (53.96, None, None)] | 15 | 11 | 11 |
10.1002_adsc.201600353 | C=C([C@H](C1C=CC=CC=1)C(P(OC)(OC)=O)=[N+]=[N-])C(OC)=O | 7 | 7 | [0.15188787 0.33750002 0.32421155 0.41914063] | [0.34133345 0.3746094 0.85057205 0.44335941] | 1H NMR | 600 MHz | CD3OD | 7.37 (t, J = 7.6 Hz, 2H), 7.29 (t, J = 7.4 Hz, 1H), 7.25 (d, J = 7.3 Hz, 2H), 6.49 (s, 1H), 5.71 (d, J = 1.1 Hz, 1H), 4.64 (d, J = 9.1 Hz, 1H), 3.74 (d, J = 11.7 Hz, 3H), 3.71 (s, 3H), 3.68 (d, J = 11.7 Hz, 3H) | null | [('t', ['7.6Hz'], '2H', 7.37, 7.37), ('t', ['7.4Hz'], '1H', 7.29, 7.29), ('d', ['7.3Hz'], '2H', 7.25, 7.25), ('s', [], '1H', 6.49, 6.49), ('d', ['1.1Hz'], '1H', 5.71, 5.71), ('d', ['9.1Hz'], '1H', 4.64, 4.64), ('d', ['11.7Hz'], '3H', 3.74, 3.74), ('s', [], '3H', 3.71, 3.71), ('d', ['11.7Hz'], '3H', 3.68, 3.68)] | 17 | 7 | 17 |
10.1002_adsc.201600353 | C(C(=C)[C@@H](C(=[N+]=[N-])P(OC)(OC)=O)c1cccc(F)c1)(OC)=O | 7 | 7 | [0.15188787 0.58828126 0.33194403 0.67031251] | [0.34906593 0.62421879 0.84725811 0.69296881] | 1H NMR | 600 MHz | CD3OD | 7.40 (td, J = 8.0, 6.0 Hz, 1H), 7.10 (dd, J = 7.7, 0.7 Hz, 1H), 7.05 (td, J = 8.5, 2.5 Hz, 1H), 7.02-6.99 (m, 1H), 6.52 (s, 1H), 5.74 (d, J = 1.2 Hz, 1H), 4.67 (d, J = 9.3 Hz, 1H), 3.76 (d, J = 11.7 Hz, 3H), 3.74 (s, 3H), 3.71 (d, J = 11.7 Hz, 3H) | null | [('td', ['8.0Hz', '6.0Hz'], '1H', 7.4, 7.4), ('dd', ['7.7Hz', '0.7Hz'], '1H', 7.1, 7.1), ('td', ['8.5Hz', '2.5Hz'], '1H', 7.05, 7.05), ('m', [], '1H', 7.02, 6.99), ('s', [], '1H', 6.52, 6.52), ('d', ['1.2Hz'], '1H', 5.74, 5.74), ('d', ['9.3Hz'], '1H', 4.67, 4.67), ('d', ['11.7Hz'], '3H', 3.76, 3.76), ('s', [], '3H', 3.... | 16 | 8 | 16 |
10.1002_adsc.201600353 | C(C(=C)[C@@H](C(=[N+]=[N-])P(OC)(OC)=O)c1ccc(F)cc1)(OC)=O | 8 | 8 | [0.15216403 0.09160156 0.33194403 0.17773439] | [0.34989441 0.12695313 0.84725811 0.19414064] | 1H NMR | 600 MHz | CD3OD | 7.29 (dd, J = 8.6, 5.3 Hz, 2H), 7.11 (t, J = 8.7 Hz, 2H), 6.51 (s, 1H), 5.73 (d, J = 0.8 Hz, 1H), 4.67 (d, J = 9.1 Hz, 1H), 3.76 (d, J = 11.7 Hz, 3H), 3.73 (s, 3H), 3.71 (d, J = 11.7 Hz, 3H) | null | [('dd', ['8.6Hz', '5.3Hz'], '2H', 7.29, 7.29), ('t', ['8.7Hz'], '2H', 7.11, 7.11), ('s', [], '1H', 6.51, 6.51), ('d', ['0.8Hz'], '1H', 5.73, 5.73), ('d', ['9.1Hz'], '1H', 4.67, 4.67), ('d', ['11.7Hz'], '3H', 3.76, 3.76), ('s', [], '3H', 3.73, 3.73), ('d', ['11.7Hz'], '3H', 3.71, 3.71)] | 16 | 6 | 16 |
10.1002_adsc.201600353 | C(C(=C)[C@H](C(=[N+]=[N-])P(OC)(OC)=O)c1ccc(Cl)cc1)(OC)=O | 8 | 8 | [0.15133554 0.35703127 0.34078113 0.44375001] | [0.35790303 0.35859376 0.76275322 0.38984376] | 1H NMR | 600 MHz | CD3OD | 7.39 (d, J = 8.5 Hz, 2H), 7.26 (d, J = 8.4 Hz, 2H), 6.52 (s, 1H), 5.72 (d, J = 1.2 Hz, 1H), 4.66 (d, J = 9.2 Hz, 1H), 3.76 (d, J = 11.7 Hz, 3H), 3.74 (s, 3H), 3.71 (d, J = 11.7 Hz, 3H) | null | [('d', ['8.5Hz'], '2H', 7.39, 7.39), ('d', ['8.4Hz'], '2H', 7.26, 7.26), ('s', [], '1H', 6.52, 6.52), ('d', ['1.2Hz'], '1H', 5.72, 5.72), ('d', ['9.2Hz'], '1H', 4.66, 4.66), ('d', ['11.7Hz'], '3H', 3.76, 3.76), ('s', [], '3H', 3.74, 3.74), ('d', ['11.7Hz'], '3H', 3.71, 3.71)] | 16 | 6 | 16 |
10.1002_adsc.201600353 | C(C(=C)[C@H](C(=[N+]=[N-])P(OC)(OC)=O)C1=CC=C(Br)C=C1)(OC)=O | 8 | 8 | [0.15216403 0.61015628 0.34050499 0.69687506] | [0.35900769 0.64453125 0.84725811 0.71328126] | 1H NMR | 600 MHz | CD3OD | 7.54 (d, J = 8.4 Hz, 2H), 7.20 (d, J = 8.4 Hz, 2H), 6.51 (s, 1H), 5.72 (s, 1H), 4.64 (d, J = 9.2 Hz, 1H), 3.76 (d, J = 11.7 Hz, 3H), 3.73 (s, 3H), 3.71 (d, J = 11.7 Hz, 3H) | null | [('d', ['8.4Hz'], '2H', 7.54, 7.54), ('d', ['8.4Hz'], '2H', 7.2, 7.2), ('s', [], '1H', 6.51, 6.51), ('s', [], '1H', 5.72, 5.72), ('d', ['9.2Hz'], '1H', 4.64, 4.64), ('d', ['11.7Hz'], '3H', 3.76, 3.76), ('s', [], '3H', 3.73, 3.73), ('d', ['11.7Hz'], '3H', 3.71, 3.71)] | 16 | 6 | 16 |
10.1002_adsc.201600353 | C(=O)(OC)C([C@@H](C1C=CC(C(F)(F)F)=CC=1)C(P(OC)(OC)=O)=[N+]=[N-])=C | 9 | 9 | [0.15244018 0.08730469 0.35017058 0.17656251] | [0.36480703 0.08955079 0.82626996 0.12197266] | 1H NMR | 600 MHz | CD3OD | 7.70 (d, J = 8.2 Hz, 2H), 7.48 (d, J = 8.1 Hz, 2H), 6.55 (s, 1H), 5.74 (s, 1H), 4.75 (d, J = 9.3 Hz, 1H), 3.77 (d, J = 11.7 Hz, 3H), 3.75 (s, 3H), 3.72 (d, J = 11.7 Hz, 3H) | null | [('d', ['8.2Hz'], '2H', 7.7, 7.7), ('d', ['8.1Hz'], '2H', 7.48, 7.48), ('s', [], '1H', 6.55, 6.55), ('s', [], '1H', 5.74, 5.74), ('d', ['9.3Hz'], '1H', 4.75, 4.75), ('d', ['11.7Hz'], '3H', 3.77, 3.77), ('s', [], '3H', 3.75, 3.75), ('d', ['11.7Hz'], '3H', 3.72, 3.72)] | 16 | 6 | 16 |
10.1002_adsc.201600353 | C=C([C@H](C1C(C)=CC=CC=1)C(P(OC)(OC)=O)=[N+]=[N-])C(OC)=O | 10 | 10 | [0.1516117 0.08813477 0.32421155 0.17128908] | [0.34022882 0.12695313 0.84836274 0.19453126] | 1H NMR | 600 MHz | CD3OD | 7.26-7.22 (m, 1H), 7.20 (dd, J = 5.5, 3.5 Hz, 2H), 7.15 (dd, J = 5.2, 3.8 Hz, 1H), 6.49 (s, 1H), 5.65 (d, J = 0.9 Hz, 1H), 4.89 (d, J = 8.8 Hz, 1H), 3.76 (d, J = 11.7 Hz, 3H), 3.73 (s, 3H), 3.68 (d, J = 11.6 Hz, 3H), 2.35 (s, 3H) | null | [('m', [], '1H', 7.26, 7.22), ('dd', ['5.5Hz', '3.5Hz'], '2H', 7.2, 7.2), ('dd', ['5.2Hz', '3.8Hz'], '1H', 7.15, 7.15), ('s', [], '1H', 6.49, 6.49), ('d', ['0.9Hz'], '1H', 5.65, 5.65), ('d', ['8.8Hz'], '1H', 4.89, 4.89), ('d', ['11.7Hz'], '3H', 3.76, 3.76), ('s', [], '3H', 3.73, 3.73), ('d', ['11.6Hz'], '3H', 3.68, 3.6... | 19 | 9 | 19 |
10.1002_adsc.201600353 | COC(=O)C(=C)[C@H](C(=[N+]=[N-])P(=O)(OC)OC)c1ccc(C(C)C)cc1 | 11 | 11 | [0.15133554 0.08984376 0.34575201 0.17578127] | [0.36315008 0.12695313 0.84725811 0.19414064] | 1H NMR | 600 MHz | CD3OD | 7.25 (d, J = 8.2 Hz, 2H), 7.17 (d, J = 8.2 Hz, 2H), 6.48 (s, 1H), 5.71 (d, J = 0.9 Hz, 1H), 4.62 (d, J = 9.1 Hz, 1H), 3.75 (d, J = 11.7 Hz, 3H), 3.72 (s, 3H), 3.69 (d, J = 11.7 Hz, 3H), 2.90 (dt, J = 13.8, 6.9 Hz, 1H), 1.24 (d, J = 6.9 Hz, 6H) | null | [('d', ['8.2Hz'], '2H', 7.25, 7.25), ('d', ['8.2Hz'], '2H', 7.17, 7.17), ('s', [], '1H', 6.48, 6.48), ('d', ['0.9Hz'], '1H', 5.71, 5.71), ('d', ['9.1Hz'], '1H', 4.62, 4.62), ('d', ['11.7Hz'], '3H', 3.75, 3.75), ('s', [], '3H', 3.72, 3.72), ('d', ['11.7Hz'], '3H', 3.69, 3.69), ('dt', ['13.8Hz', '6.9Hz'], '1H', 2.9, 2.9)... | 23 | 8 | 23 |
10.1002_adsc.201600353 | C=C(C(=O)OC)[C@H](C(=[N+]=[N-])P(=O)(OC)OC)c1cccc2ccccc12 | 11 | 11 | [0.15133554 0.61640629 0.32365924 0.72421881] | [0.34078113 0.61796878 0.82129911 0.64921878] | 1H NMR | 600 MHz | CD3OD | 8.07 (d, J = 8.5 Hz, 1H), 7.91 (d, J = 8.1 Hz, 1H), 7.84 (d, J = 8.2 Hz, 1H), 7.60-7.56 (m, 1H), 7.53 (d, J = 7.9 Hz, 1H), 7.46 (t, J = 7.7 Hz, 1H), 7.37 (d, J = 7.1 Hz, 1H), 6.52 (s, 1H), 5.68 (d, J = 0.8 Hz, 1H), 5.52 (d, J = 8.8 Hz, 1H), 3.75 (d, J = 11.7 Hz, 3H), 3.72 (s, 3H), 3.70 (d, J = 11.6 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 8.07, 8.07), ('d', ['8.1Hz'], '1H', 7.91, 7.91), ('d', ['8.2Hz'], '1H', 7.84, 7.84), ('m', [], '1H', 7.6, 7.56), ('d', ['7.9Hz'], '1H', 7.53, 7.53), ('t', ['7.7Hz'], '1H', 7.46, 7.46), ('d', ['7.1Hz'], '1H', 7.37, 7.37), ('s', [], '1H', 6.52, 6.52), ('d', ['0.8Hz'], '1H', 5.68, 5.68), ('d', ['8.... | 19 | 11 | 19 |
10.1002_adsc.201600353 | C=C([C@H](C1C=C2C(C=CC=C2)=CC=1)C(P(OC)(OC)=O)=[N+]=[N-])C(OC)=O | 12 | 12 | [0.15133554 0.08676758 0.34823744 0.16953125] | [0.36563551 0.08979493 0.84615348 0.12148438] | 1H NMR | 600 MHz | CD3OD | 7.87 (d, J = 8.5 Hz, 1H), 7.83 (t, J = 7.9 Hz, 2H), 7.68 (s, 1H), 7.48 (dd, J = 5.9, 2.3 Hz, 2H), 7.39 (d, J = 8.5 Hz, 1H), 6.54 (s, 1H), 5.74 (s, 1H), 4.83 (d, J = 9.9 Hz, 1H), 3.77 (d, J = 11.7 Hz, 3H), 3.72 (d, J = 2.6 Hz, 3H), 3.69 (dd, J = 11.7, 2.1 Hz, 3H) | null | [('d', ['8.5Hz'], '1H', 7.87, 7.87), ('t', ['7.9Hz'], '2H', 7.83, 7.83), ('s', [], '1H', 7.68, 7.68), ('dd', ['5.9Hz', '2.3Hz'], '2H', 7.48, 7.48), ('d', ['8.5Hz'], '1H', 7.39, 7.39), ('s', [], '1H', 6.54, 6.54), ('s', [], '1H', 5.74, 5.74), ('d', ['9.9Hz'], '1H', 4.83, 4.83), ('d', ['11.7Hz'], '3H', 3.77, 3.77), ('d',... | 19 | 11 | 19 |
10.1002_adsc.201600353 | C=C(C(=O)OCC)[C@H](C(=[N+]=[N-])P(=O)(OC)OC)C1=CC=CC2=CC=CC=C12 | 12 | 12 | [0.15768722 0.3777344 0.31647907 0.48164067] | [0.33249634 0.37695316 0.79644473 0.4089844 ] | 1H NMR | 600 MHz | CD3OD | 8.10 (d, J = 8.5 Hz, 1H), 7.90 (d, J = 8.1 Hz, 1H), 7.83 (d, J = 8.2 Hz, 1H), 7.59-7.55 (m, 1H), 7.53-7.50 (m, 1H), 7.46-7.42 (m, 1H), 7.35 (d, J = 7.1 Hz, 1H), 6.51 (s, 1H), 5.69 (d, J = 0.9 Hz, 1H), 5.52 (d, J = 8.9 Hz, 1H), 4.18-4.09 (m, 2H), 3.74 (d, J = 11.7 Hz, 3H), 3.69 (d, J = 11.6 Hz, 3H), 1.10 (t, J = 7.1 Hz,... | null | [('d', ['8.5Hz'], '1H', 8.1, 8.1), ('d', ['8.1Hz'], '1H', 7.9, 7.9), ('d', ['8.2Hz'], '1H', 7.83, 7.83), ('m', [], '1H', 7.59, 7.55), ('m', [], '1H', 7.53, 7.5), ('m', [], '1H', 7.46, 7.42), ('d', ['7.1Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 6.51, 6.51), ('d', ['0.9Hz'], '1H', 5.69, 5.69), ('d', ['8.9Hz'], '1H', 5.52,... | 21 | 12 | 21 |
10.1002_adsc.201600353 | CC(C)OP(C([C@H](C(=C)C(OC)=O)c1c2c(cccc2)ccc1)=[N+]=[N-])(OC(C)C)=O | 13 | 13 | [0.1516117 0.43906252 0.32117378 0.54687504] | [0.33912419 0.44218753 0.83952566 0.47343753] | 1H NMR | 600 MHz | CD3OD | 8.14 (d, J = 8.5 Hz, 1H), 7.90 (d, J = 8.1 Hz, 1H), 7.82 (d, J = 8.2 Hz, 1H), 7.56 (dd, J = 11.2, 4.0 Hz, 1H), 7.52 (t, J = 7.3 Hz, 1H), 7.44 (t, J = 7.7 Hz, 1H), 7.34 (d, J = 7.1 Hz, 1H), 6.52 (s, 1H), 5.70 (s, 1H), 5.55 (d, J = 8.7 Hz, 1H), 4.71-4.63 (m, 2H), 3.69 (s, 3H), 1.33 (d, J = 6.2 Hz, 3H), 1.28 (d, J = 6.2 H... | null | [('d', ['8.5Hz'], '1H', 8.14, 8.14), ('d', ['8.1Hz'], '1H', 7.9, 7.9), ('d', ['8.2Hz'], '1H', 7.82, 7.82), ('dd', ['11.2Hz', '4.0Hz'], '1H', 7.56, 7.56), ('t', ['7.3Hz'], '1H', 7.52, 7.52), ('t', ['7.7Hz'], '1H', 7.44, 7.44), ('d', ['7.1Hz'], '1H', 7.34, 7.34), ('s', [], '1H', 6.52, 6.52), ('s', [], '1H', 5.7, 5.7), ('... | 27 | 12 | 27 |
10.1002_adsc.201600353 | CC(C)(C)OP(C([C@H](C(=C)C(OC)=O)c1c2c(cccc2)ccc1)=[N+]=[N-])(OC(C)(C)C)=O | 13 | 13 | [0.15050707 0.75000007 0.31620293 0.85937507] | [0.333601 0.74765631 0.84173492 0.77968751] | 1H NMR | 600 MHz | CD3OD | 8.15 (d, J = 8.5 Hz, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.81 (d, J = 8.2 Hz, 1H), 7.55 (t, J = 7.5 Hz, 1H), 7.51 (t, J = 7.4 Hz, 1H), 7.44 (t, J = 7.7 Hz, 1H), 7.35 (d, J = 7.1 Hz, 1H), 6.49 (s, 1H), 5.68 (s, 1H), 5.54 (d, J = 8.2 Hz, 1H), 3.70 (s, 3H), 1.47 (s, 9H), 1.38 (s, 9H) | null | [('d', ['8.5Hz'], '1H', 8.15, 8.15), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['8.2Hz'], '1H', 7.81, 7.81), ('t', ['7.5Hz'], '1H', 7.55, 7.55), ('t', ['7.4Hz'], '1H', 7.51, 7.51), ('t', ['7.7Hz'], '1H', 7.44, 7.44), ('d', ['7.1Hz'], '1H', 7.35, 7.35), ('s', [], '1H', 6.49, 6.49), ('s', [], '1H', 5.68, 5.68), ('d', ['8... | 31 | 11 | 31 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1ccccc1)(OC)=O | 14 | 14 | [0.15188787 0.21210938 0.34602818 0.32539063] | [0.3623216 0.24726563 0.84836274 0.33320313] | 1H NMR | 600 MHz | CDCl3 | 9.60 (s, 1H), 7.50 (s, 1H), 7.24-7.19 (m, 4H), 7.15 (d, J = 6.8 Hz, 1H), 4.65 (d, J = 4.7 Hz, 1H), 3.59 (s, 3H), 3.56 (d, J = 11.1 Hz, 3H), 3.31 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.6, 9.6), ('s', [], '1H', 7.5, 7.5), ('m', [], '4H', 7.24, 7.19), ('d', ['6.8Hz'], '1H', 7.15, 7.15), ('d', ['4.7Hz'], '1H', 4.65, 4.65), ('s', [], '3H', 3.59, 3.59), ('d', ['11.1Hz'], '3H', 3.56, 3.56), ('d', ['11.1Hz'], '3H', 3.31, 3.31)] | 17 | 8 | 17 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1cccc(F)c1)(OC)=O | 14 | 14 | [0.1516117 0.45859377 0.34575201 0.57578127] | [0.3623216 0.49765627 0.84836274 0.58359377] | 1H NMR | 600 MHz | CDCl3 | 9.74 (s, 1H), 7.57 (s, 1H), 7.25-7.21 (m, 1H), 7.05 (d, J = 7.7 Hz, 1H), 6.97-6.88 (m, 2H), 4.73 (d, J = 4.8 Hz, 1H), 3.65 (d, J = 10.4 Hz, 6H), 3.44 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.74, 9.74), ('s', [], '1H', 7.57, 7.57), ('m', [], '1H', 7.25, 7.21), ('d', ['7.7Hz'], '1H', 7.05, 7.05), ('m', [], '2H', 6.97, 6.88), ('d', ['4.8Hz'], '1H', 4.73, 4.73), ('d', ['10.4Hz'], '6H', 3.65, 3.65), ('d', ['11.1Hz'], '3H', 3.44, 3.44)] | 16 | 9 | 16 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1ccc(F)cc1)(OC)=O | 14 | 14 | [0.1516117 0.74765631 0.34547584 0.88203129] | [0.36176928 0.78359376 0.84891508 0.90703128] | 1H NMR | 600 MHz | CDCl3 | 9.64 (s, 1H), 7.56 (s, 1H), 7.22 (dd, J = 8.4, 5.4 Hz, 2H), 6.95 (t, J = 8.6 Hz, 2H), 4.71 (d, J = 4.3 Hz, 1H), 3.66 (s, 3H), 3.64 (d, J = 11.1 Hz, 3H), 3.44 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.64, 9.64), ('s', [], '1H', 7.56, 7.56), ('dd', ['8.4Hz', '5.4Hz'], '2H', 7.22, 7.22), ('t', ['8.6Hz'], '2H', 6.95, 6.95), ('d', ['4.3Hz'], '1H', 4.71, 4.71), ('s', [], '3H', 3.66, 3.66), ('d', ['11.1Hz'], '3H', 3.64, 3.64), ('d', ['11.1Hz'], '3H', 3.44, 3.44)] | 16 | 7 | 16 |
10.1002_adsc.201600353 | C(=O)(OC)C1[C@@H](C2C=CC(Cl)=CC=2)C(P(=O)(OC)OC)=NNC=1 | 15 | 15 | [0.15188787 0.20976564 0.34547584 0.3433594 ] | [0.3623216 0.21015626 0.84394423 0.24218752] | 1H NMR | 600 MHz | CDCl3 | 9.58 (d, J = 2.1 Hz, 1H), 7.55 (d, J = 1.2 Hz, 1H), 7.24 (d, J = 8.5 Hz, 2H), 7.19 (d, J = 8.5 Hz, 2H), 4.71 (d, J = 4.8 Hz, 1H), 3.65 (d, J = 12.1 Hz, 6H), 3.46 (d, J = 11.1 Hz, 3H) | null | [('d', ['2.1Hz'], '1H', 9.58, 9.58), ('d', ['1.2Hz'], '1H', 7.55, 7.55), ('d', ['8.5Hz'], '2H', 7.24, 7.24), ('d', ['8.5Hz'], '2H', 7.19, 7.19), ('d', ['4.8Hz'], '1H', 4.71, 4.71), ('d', ['12.1Hz'], '6H', 3.65, 3.65), ('d', ['11.1Hz'], '3H', 3.46, 3.46)] | 16 | 7 | 16 |
10.1002_adsc.201600353 | C(=O)(OC)C1[C@@H](C2C=CC(Br)=CC=2)C(P(=O)(OC)OC)=NNC=1 | 15 | 15 | [0.15133554 0.47890626 0.34575201 0.61250004] | [0.35900769 0.47890626 0.84615348 0.51015626] | 1H NMR | 600 MHz | CDCl3 | 9.56 (d, J = 2.3 Hz, 1H), 7.55 (d, J = 1.5 Hz, 1H), 7.40 (d, J = 8.4 Hz, 2H), 7.13 (d, J = 8.4 Hz, 2H), 4.70 (d, J = 4.8 Hz, 1H), 3.65 (d, J = 11.5 Hz, 6H), 3.46 (d, J = 11.1 Hz, 3H) | null | [('d', ['2.3Hz'], '1H', 9.56, 9.56), ('d', ['1.5Hz'], '1H', 7.55, 7.55), ('d', ['8.4Hz'], '2H', 7.4, 7.4), ('d', ['8.4Hz'], '2H', 7.13, 7.13), ('d', ['4.8Hz'], '1H', 4.7, 4.7), ('d', ['11.5Hz'], '6H', 3.65, 3.65), ('d', ['11.1Hz'], '3H', 3.46, 3.46)] | 16 | 7 | 16 |
10.1002_adsc.201600353 | C(=O)(OC)C1[C@@H](C2C=CC(C(F)(F)F)=CC=2)C(P(=O)(OC)OC)=NNC=1 | 15 | 15 | [0.15188787 0.74765631 0.34547584 0.88046881] | [0.36121697 0.78437504 0.84836274 0.90781256] | 1H NMR | 600 MHz | CDCl3 | 9.60 (s, 1H), 7.59 (d, J = 1.4 Hz, 1H), 7.54 (d, J = 8.2 Hz, 2H), 7.38 (d, J = 8.1 Hz, 2H), 4.82 (d, J = 4.8 Hz, 1H), 3.66 (t, J = 5.5 Hz, 6H), 3.45 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.6, 9.6), ('d', ['1.4Hz'], '1H', 7.59, 7.59), ('d', ['8.2Hz'], '2H', 7.54, 7.54), ('d', ['8.1Hz'], '2H', 7.38, 7.38), ('d', ['4.8Hz'], '1H', 4.82, 4.82), ('t', ['5.5Hz'], '6H', 3.66, 3.66), ('d', ['11.1Hz'], '3H', 3.45, 3.45)] | 16 | 7 | 16 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1cccc(OC)c1)(OC)=O | 16 | 16 | [0.15188787 0.19130861 0.34547584 0.30937503] | [0.3623216 0.19150391 0.83289784 0.22421875] | 1H NMR | 600 MHz | CDCl3 | 9.55 (s, 1H), 7.56 (s, 1H), 7.18 (t, J = 7.9 Hz, 1H), 6.85 (d, J = 7.7 Hz, 1H), 6.81 (s, 1H), 6.75 (dd, J = 8.1, 2.0 Hz, 1H), 4.70 (d, J = 4.9 Hz, 1H), 3.76 (s, 3H), 3.66 (s, 3H), 3.63 (d, J = 11.1 Hz, 3H), 3.42 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.55, 9.55), ('s', [], '1H', 7.56, 7.56), ('t', ['7.9Hz'], '1H', 7.18, 7.18), ('d', ['7.7Hz'], '1H', 6.85, 6.85), ('s', [], '1H', 6.81, 6.81), ('dd', ['8.1Hz', '2.0Hz'], '1H', 6.75, 6.75), ('d', ['4.9Hz'], '1H', 4.7, 4.7), ('s', [], '3H', 3.76, 3.76), ('s', [], '3H', 3.66, 3.66), ('d', ['11.1Hz'], '3H'... | 19 | 10 | 19 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1cccc(C)c1)(OC)=O | 17 | 17 | [0.1516117 0.19160157 0.34575201 0.30800783] | [0.36342623 0.22851564 0.84836274 0.3152344 ] | 1H NMR | 600 MHz | CDCl3 | 9.48 (s, 1H), 7.56 (s, 1H), 7.15 (t, J = 7.4 Hz, 1H), 7.04 (dd, J = 21.5, 7.8 Hz, 3H), 4.67 (d, J = 4.8 Hz, 1H), 3.66 (s, 3H), 3.62 (d, J = 11.1 Hz, 3H), 3.38 (d, J = 11.1 Hz, 3H), 2.29 (s, 3H) | null | [('s', [], '1H', 9.48, 9.48), ('s', [], '1H', 7.56, 7.56), ('t', ['7.4Hz'], '1H', 7.15, 7.15), ('dd', ['21.5Hz', '7.8Hz'], '3H', 7.04, 7.04), ('d', ['4.8Hz'], '1H', 4.67, 4.67), ('s', [], '3H', 3.66, 3.66), ('d', ['11.1Hz'], '3H', 3.62, 3.62), ('d', ['11.1Hz'], '3H', 3.38, 3.38), ('s', [], '3H', 2.29, 2.29)] | 19 | 10 | 19 |
10.1002_adsc.201600353 | COC(=O)C1=CNN=C(P(=O)(OC)OC)[C@@H]1c1ccc(C(C)C)cc1 | 17 | 17 | [0.1516117 0.73046882 0.34575201 0.86484381] | [0.36315008 0.76562507 0.84725811 0.87187503] | 1H NMR | 600 MHz | CDCl3 | 9.62 (s, 1H), 7.56 (s, 1H), 7.16 (d, J = 8.2 Hz, 2H), 7.11 (d, J = 8.1 Hz, 2H), 4.67 (d, J = 4.9 Hz, 1H), 3.65 (s, 3H), 3.60 (d, J = 11.1 Hz, 3H), 3.35 (d, J = 11.1 Hz, 3H), 2.83 (dq, J = 13.8, 6.9 Hz, 1H), 1.18 (d, J = 6.9 Hz, 6H) | null | [('s', [], '1H', 9.62, 9.62), ('s', [], '1H', 7.56, 7.56), ('d', ['8.2Hz'], '2H', 7.16, 7.16), ('d', ['8.1Hz'], '2H', 7.11, 7.11), ('d', ['4.9Hz'], '1H', 4.67, 4.67), ('s', [], '3H', 3.65, 3.65), ('d', ['11.1Hz'], '3H', 3.6, 3.6), ('d', ['11.1Hz'], '3H', 3.35, 3.35), ('dq', ['13.8Hz', '6.9Hz'], '1H', 2.83, 2.83), ('d',... | 23 | 9 | 23 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1cccs1)(OC)=O | 18 | 18 | [0.15133554 0.17753907 0.34575201 0.2732422 ] | [0.36315008 0.20976564 0.84946742 0.29687502] | 1H NMR | 600 MHz | CDCl3 | 9.69 (s, 1H), 7.56 (d, J = 2.1 Hz, 1H), 7.13 (d, J = 4.9 Hz, 1H), 6.92-6.86 (m, 2H), 5.04 (d, J = 5.0 Hz, 1H), 3.70 (s, 3H), 3.67 (d, J = 11.1 Hz, 3H), 3.55 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.69, 9.69), ('d', ['2.1Hz'], '1H', 7.56, 7.56), ('d', ['4.9Hz'], '1H', 7.13, 7.13), ('m', [], '2H', 6.92, 6.86), ('d', ['5.0Hz'], '1H', 5.04, 5.04), ('s', [], '3H', 3.7, 3.7), ('d', ['11.1Hz'], '3H', 3.67, 3.67), ('d', ['11.1Hz'], '3H', 3.55, 3.55)] | 15 | 8 | 15 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1cccc2ccccc12)(OC)=O | 18 | 18 | [0.1516117 0.42500001 0.34547584 0.53750001] | [0.36287391 0.45937501 0.85001971 0.54687504] | 1H NMR | 600 MHz | CDCl3 | 9.71 (s, 1H), 8.50 (d, J = 8.6 Hz, 1H), 7.81 (d, J = 8.1 Hz, 1H), 7.74 (d, J = 7.8 Hz, 1H), 7.64 (s, 1H), 7.59 (dd, J = 11.3, 4.0 Hz, 1H), 7.48 (t, J = 7.4 Hz, 1H), 7.44-7.37 (m, 2H), 5.54 (d, J = 4.5 Hz, 1H), 3.54 (s, 3H), 3.51 (d, J = 11.0 Hz, 3H), 3.05 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.71, 9.71), ('d', ['8.6Hz'], '1H', 8.5, 8.5), ('d', ['8.1Hz'], '1H', 7.81, 7.81), ('d', ['7.8Hz'], '1H', 7.74, 7.74), ('s', [], '1H', 7.64, 7.64), ('dd', ['11.3Hz', '4.0Hz'], '1H', 7.59, 7.59), ('t', ['7.4Hz'], '1H', 7.48, 7.48), ('m', [], '2H', 7.44, 7.37), ('d', ['4.5Hz'], '1H', 5.54, 5.54), ('s', [... | 19 | 12 | 19 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1ccc2ccccc2c1)(OC)=O | 18 | 18 | [0.15216403 0.70859381 0.34602818 0.84609376] | [0.36204543 0.74687503 0.84615348 0.85234378] | 1H NMR | 600 MHz | CDCl3 | 9.50 (s, 1H), 7.82-7.74 (m, 3H), 7.70 (s, 1H), 7.61 (s, 1H), 7.48-7.39 (m, 3H), 4.92 (d, J = 4.9 Hz, 1H), 3.65 (s, 3H), 3.61 (d, J = 11.1 Hz, 3H), 3.36 (d, J = 11.1 Hz, 3H) | null | [('s', [], '1H', 9.5, 9.5), ('m', [], '3H', 7.82, 7.74), ('s', [], '1H', 7.7, 7.7), ('s', [], '1H', 7.61, 7.61), ('m', [], '3H', 7.48, 7.39), ('d', ['4.9Hz'], '1H', 4.92, 4.92), ('s', [], '3H', 3.65, 3.65), ('d', ['11.1Hz'], '3H', 3.61, 3.61), ('d', ['11.1Hz'], '3H', 3.36, 3.36)] | 19 | 12 | 19 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC)(OC)=O)[C@@H]1c1cccc2ccccc12)(OCC)=O | 19 | 19 | [0.1516117 0.15625 0.33801954 0.27109377] | [0.35458912 0.19101563 0.84946742 0.27890627] | 1H NMR | 600 MHz | CDCl3 | 9.64 (s, 1H), 8.49 (d, J = 8.6 Hz, 1H), 7.81 (d, J = 8.1 Hz, 1H), 7.73 (d, J = 7.9 Hz, 1H), 7.65 (s, 1H), 7.61-7.55 (m, 1H), 7.48 (t, J = 7.3 Hz, 1H), 7.44 (d, J = 6.3 Hz, 1H), 7.40 (t, J = 7.6 Hz, 1H), 5.54 (d, J = 4.5 Hz, 1H), 3.99 (dt, J = 7.0, 4.2 Hz, 2H), 3.50 (d, J = 11.0 Hz, 3H), 3.06 (d, J = 11.1 Hz, 3H), 1.04 ... | null | [('s', [], '1H', 9.64, 9.64), ('d', ['8.6Hz'], '1H', 8.49, 8.49), ('d', ['8.1Hz'], '1H', 7.81, 7.81), ('d', ['7.9Hz'], '1H', 7.73, 7.73), ('s', [], '1H', 7.65, 7.65), ('m', [], '1H', 7.61, 7.55), ('t', ['7.3Hz'], '1H', 7.48, 7.48), ('d', ['6.3Hz'], '1H', 7.44, 7.44), ('t', ['7.6Hz'], '1H', 7.4, 7.4), ('d', ['4.5Hz'], '... | 21 | 13 | 21 |
10.1002_adsc.201600353 | C(C1=CNN=C(P(OC(C)(C)C)(OC(C)(C)C)=O)[C@@H]1c1cccc2ccccc12)(OC)=O | 20 | 20 | [0.1516117 0.55312501 0.34685664 0.66718754] | [0.36176928 0.58984379 0.84891508 0.67734381] | 1H NMR | 600 MHz | CDCl3 | 10.39 (d, J = 3.2 Hz, 1H), 8.56 (d, J = 8.6 Hz, 1H), 7.78 (d, J = 8.1 Hz, 1H), 7.72 (s, 1H), 7.69 (d, J = 8.0 Hz, 1H), 7.55 (t, J = 7.7 Hz, 1H), 7.44 (t, J = 7.4 Hz, 1H), 7.40 (d, J = 7.2 Hz, 1H), 7.35 (t, J = 7.6 Hz, 1H), 5.59 (d, J = 4.4 Hz, 1H), 3.54 (s, 3H), 1.50 (s, 9H), 0.83 (s, 9H) | null | [('d', ['3.2Hz'], '1H', 10.39, 10.39), ('d', ['8.6Hz'], '1H', 8.56, 8.56), ('d', ['8.1Hz'], '1H', 7.78, 7.78), ('s', [], '1H', 7.72, 7.72), ('d', ['8.0Hz'], '1H', 7.69, 7.69), ('t', ['7.7Hz'], '1H', 7.55, 7.55), ('t', ['7.4Hz'], '1H', 7.44, 7.44), ('d', ['7.2Hz'], '1H', 7.4, 7.4), ('t', ['7.6Hz'], '1H', 7.35, 7.35), ('... | 31 | 12 | 31 |
10.1002_adsc.201500390 | O=C1c2ccccc2O[C@]12Cc1ccccc1O2 | 2 | 2 | [0.09042969 0.24785339 0.18378907 0.31095588] | [0.08671875 0.23266458 0.91875003 0.41037338] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, 1H, J = 7.6 Hz), 7.67 (m, 1H), 7.28 (d, 1H, J = 7.2 Hz),7.24 (t, 1H, J = 8.0 Hz), 7.15 (t, 1H, J = 8.0 Hz), 7.07 (d, 1H, J = 8.4 Hz), 7.01 (t, 1H, J = 7.6 Hz), 6.93 (d, 1H, J = 8.0 Hz), 3.68 (d, 1H, J = 17.2 Hz), 3.40 (d, 1H, J = 16.8 Hz) | null | [('d', ['7.6Hz'], '1H', 7.73, 7.73), ('m', [], '1H', 7.67, 7.67), ('d', ['7.2Hz'], '1H', 7.28, 7.28), ('t', ['8.0Hz'], '1H', 7.24, 7.24), ('t', ['8.0Hz'], '1H', 7.15, 7.15), ('d', ['8.4Hz'], '1H', 7.07, 7.07), ('t', ['7.6Hz'], '1H', 7.01, 7.01), ('d', ['8.0Hz'], '1H', 6.93, 6.93), ('d', ['17.2Hz'], '1H', 3.68, 3.68), (... | 10 | 9 | 10 |
10.1002_adsc.201500390 | O=C1c2ccccc2O[C@]12Cc1ccccc1O2 | 2 | 2 | [0.09042969 0.24785339 0.18378907 0.31095588] | [0.08671875 0.23266458 0.91875003 0.41037338] | 13C NMR | 100 MHz | CDCl3 | 195.74, 170.50, 157.63, 139.34, 128.59, 125.23, 124.82, 123.89, 122.93, 122.39, 118.84, 113.32, 110.55, 110.19, 37.27 | null | [(195.74, None, None), (170.5, None, None), (157.63, None, None), (139.34, None, None), (128.59, None, None), (125.23, None, None), (124.82, None, None), (123.89, None, None), (122.93, None, None), (122.39, None, None), (118.84, None, None), (113.32, None, None), (110.55, None, None), (110.19, None, None), (37.27, None... | 15 | 15 | 15 |
10.1002_adsc.201500390 | O(c1ccc2c(c1)C[C@@]1(O2)Oc2ccccc2C1=O)C | 2 | 2 | [0.09135742 0.50399158 0.20781251 0.56778444] | [0.07109375 0.50675317 0.91875003 0.68542849] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, 1H, J = 7.6 Hz), 7.69 (t, 1H, J = 7.2 Hz), 7.16 (t, 1H, J = 7.6 Hz), 7.08 (t, 1H, J = 4.4 Hz), 6.86 (m, 2H), 6.78 (t, 1H, J = 6.8 Hz), 3.40 (s, 3H), 3.69 (d, 1H, J = 16.8 Hz), 3.38 (d, 1H, J = 16.8 Hz) | null | [('d', ['7.6Hz'], '1H', 7.74, 7.74), ('t', ['7.2Hz'], '1H', 7.69, 7.69), ('t', ['7.6Hz'], '1H', 7.16, 7.16), ('t', ['4.4Hz'], '1H', 7.08, 7.08), ('m', [], '2H', 6.86, 6.86), ('t', ['6.8Hz'], '1H', 6.78, 6.78), ('s', [], '3H', 3.4, 3.4), ('d', ['16.8Hz'], '1H', 3.69, 3.69), ('d', ['16.8Hz'], '1H', 3.38, 3.38)] | 12 | 9 | 12 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.