Filename stringlengths 10 43 | SMILES stringlengths 3 471 | Page_in_file_mol float64 0 489 | Page_in_file_para int64 0 489 | Location_in_page_mol stringlengths 37 45 | Location_in_page_para stringlengths 37 61 | NMR_type stringclasses 11
values | NMR_frequency stringlengths 3 38 | NMR_solvent stringclasses 17
values | NMR_shift_text stringlengths 1 1.36k | NMR_note stringlengths 2 352 ⌀ | NMR_processed stringlengths 17 2.43k | Atom_number int64 1 244 | Atom_number_diff_env int64 1 118 | Atom_number_abstract float64 0.07 244 |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
10.1021_acs.orglett.3c02241 | c1(C#CCS(=O)(=O)CC(O)c2ccc(OC)cc2)ccccc1 | 11 | 11 | [0.63165376 0.365625 0.87059808 0.45546875] | [0.1211315 0.45625 0.61174173 0.49375 ] | 1H NMR | 400 MHz | CDCl3 | 7.47 (d, J = 6.4 Hz, 2H), 7.38-7.31 (m, 5H), 6.89 (d, J = 8.8 Hz, 2H), 5.34 (dd, J = 10.4, 1.6 Hz, 1H), 4.35 (d, J = 16.8 Hz, 1H), 4.11(d, J =16.8 Hz, 1H), 3.79 (s, 3H), 3.77-3.73 (m, 1H), 3.28 (d, J =14.8 Hz, 1H) | null | [('d', ['6.4Hz'], '2H', 7.47, 7.47), ('m', [], '5H', 7.38, 7.31), ('d', ['8.8Hz'], '2H', 6.89, 6.89), ('dd', ['10.4Hz', '1.6Hz'], '1H', 5.34, 5.34), ('d', ['16.8Hz'], '1H', 4.35, 4.35), ('d', ['16.8Hz'], '1H', 4.11, 4.11), ('s', [], '3H', 3.79, 3.79), ('m', [], '1H', 3.77, 3.73), ('d', ['14.8Hz'], '1H', 3.28, 3.28)] | 18 | 10 | 17 |
10.1021_acs.orglett.3c02241 | C(#CCS(=O)(=O)CC(O)(c1ccccc1)c1ccccc1)c1ccccc1 | 12 | 12 | [0.70466452 0.34296875 0.86727941 0.4140625 ] | [0.12057839 0.46015625 0.87944787 0.49921875] | 1H NMR | 400 MHz | CDCl3 | 7.53-7.49 (m, 6H), 7.41-7.36 (m, 7H), 7.34-7.30 (m, 2H), 5.00 (s, 1H), 4.27 (s, 2H), 3.48 (s, 2H) | null | [('m', [], '6H', 7.53, 7.49), ('m', [], '7H', 7.41, 7.36), ('m', [], '2H', 7.34, 7.3), ('s', [], '1H', 5.0, 5.0), ('s', [], '2H', 4.27, 4.27), ('s', [], '2H', 3.48, 3.48)] | 20 | 9 | 20 |
10.1021_acs.orglett.3c02241 | C#CCS(=O)(=O)CCO | 13 | 13 | [0.77103795 0.34453125 0.86174829 0.40390625] | [0.12071667 0.41054687 0.64271599 0.42460938] | 1H NMR | 400 MHz | CDCl3 | 4.12 (q, J = 4.4 Hz, 2H), 3.99 (d, J = 2.8 Hz, 2H), 3.42 (t, J = 5.4 Hz, 2H), 2.77 (bs, 1H), 2.54 (t, J = 2.4 Hz, 1H) | null | [('q', ['4.4Hz'], '2H', 4.12, 4.12), ('d', ['2.8Hz'], '2H', 3.99, 3.99), ('t', ['5.4Hz'], '2H', 3.42, 3.42), ('brs', [], '1H', 2.77, 2.77), ('t', ['2.4Hz'], '1H', 2.54, 2.54)] | 8 | 5 | 8 |
10.1021_acs.orglett.3c02241 | C#CCS(=O)(=O)CCO | 13 | 13 | [0.77103795 0.34453125 0.86174829 0.40390625] | [0.12071667 0.41054687 0.64271599 0.42460938] | 13C NMR | 100 MHz | CDCl3 | 76.7 (C), 71.7 (CH), 56.5 (CH2), 53.6 (CH2), 47.1 (CH2) | null | [(76.7, None, None), (71.7, None, None), (56.5, None, None), (53.6, None, None), (47.1, None, None)] | 5 | 5 | 5 |
10.1021_acs.orglett.3c02241 | C(=CN(C(=O)OC(C)(C)C)c1ccccc1C#CCS(=O)(=O)CCO)C(=O)OCC | 15 | 15 | [0.69692096 0.4125 0.86949186 0.50625 ] | [0.12057839 0.51015625 0.43474593 0.52421875] | 1H NMR | 400 MHz | CDCl3 | 8.41 (d, J = 14.0 Hz, 1H), 7.59 (dd, J = 7.6, 1.2 Hz, 1H), 7.46 (td, J = 7.6, 1.6 Hz, 1H), 7.39 (td, J = 7.6, 1.2 Hz, 1H), 7.19 (dd, J = 8.0, 0.8 Hz, 1H), 4.63 (d, J = 14.0 Hz, 1H), 4.22-4.06 (m, 5H), 3.47-3.41 (m, 1H), 3.24-3.18 (m, 2H), 1.39 (s, 9H), 1.22 (t, J = 7.2 Hz, 3H) | null | [('d', ['14.0Hz'], '1H', 8.41, 8.41), ('dd', ['7.6Hz', '1.2Hz'], '1H', 7.59, 7.59), ('td', ['7.6Hz', '1.6Hz'], '1H', 7.46, 7.46), ('td', ['7.6Hz', '1.2Hz'], '1H', 7.39, 7.39), ('dd', ['8.0Hz', '0.8Hz'], '1H', 7.19, 7.19), ('d', ['14.0Hz'], '1H', 4.63, 4.63), ('m', [], '5H', 4.22, 4.06), ('m', [], '1H', 3.47, 3.41), ('m... | 27 | 13 | 26 |
10.1021_acs.orglett.3c02241 | C(=Cc1ccccc1C#CCS(=O)(=O)CCO)C(=O)OCC | 16 | 16 | [0.71572676 0.09628906 0.86617319 0.18105469] | [0.11891905 0.18144531 0.88166032 0.275 ] | 1H NMR | 400 MHz | CDCl3 | 8.24 (d, J = 16.4 Hz, 1H), 7.65 (dd, J = 8.8, 1.6 Hz, 1H), 7.52 (td, J = 5.2, 1.6 Hz, 1H), 7.40-7.32 (m, 2H), 6.51 (d, J = 16.0 Hz, 1H), 4.31 (s, 2H), 4.27 (q, J = 7.2 Hz, 2H), 4.19 (t, J = 5.2 Hz, 2H), 3.45 (t, J = 5.6 Hz, 2H), 1.33 (t, J = 7.2 Hz, 3H) | null | [('d', ['16.4Hz'], '1H', 8.24, 8.24), ('dd', ['8.8Hz', '1.6Hz'], '1H', 7.65, 7.65), ('td', ['5.2Hz', '1.6Hz'], '1H', 7.52, 7.52), ('m', [], '2H', 7.4, 7.32), ('d', ['16.0Hz'], '1H', 6.51, 6.51), ('s', [], '2H', 4.31, 4.31), ('q', ['7.2Hz'], '2H', 4.27, 4.27), ('t', ['5.2Hz'], '2H', 4.19, 4.19), ('t', ['5.6Hz'], '2H', 3... | 18 | 12 | 17 |
10.1021_acs.orglett.3c02241 | C(=Cc1ccccc1C#CCS(=O)(=O)CCO)C(=O)OCC | 16 | 16 | [0.71572676 0.09628906 0.86617319 0.18105469] | [0.11891905 0.18144531 0.88166032 0.275 ] | 13C NMR | 100 MHz | CDCl3 | 168.2 (C), 142.8 (CH), 136.3 (C), 133.2 (CH), 130.3 (CH), 129.6 (CH), 125.9 (CH), 123.0 (C), 119.5 (CH), 84.6 (C), 83.9 (C), 61.4 (CH2), 56.6 (CH2), 54.6 (CH2), 48.3 (CH2), 14.3 (CH3) | null | [(168.2, None, None), (142.8, None, None), (136.3, None, None), (133.2, None, None), (130.3, None, None), (129.6, None, None), (125.9, None, None), (123.0, None, None), (119.5, None, None), (84.6, None, None), (83.9, None, None), (61.4, None, None), (56.6, None, None), (54.6, None, None), (48.3, None, None), (14.3, Non... | 16 | 16 | 16 |
10.1021_acs.orglett.3c02241 | C=CS(=O)(=O)CC(=O)Cc1ccc(C)cc1 | 18 | 18 | [0.67922138 0.290625 0.86838564 0.35234375] | [0.12154633 0.35957031 0.61837907 0.37441406] | 1H NMR | 500 MHz | CDCl3 | 7.16 (d, J = 8.0 Hz, 2H), 7.09 (d, J = 8.0 Hz, 2H), 6.74 (dd, J = 16.5, 10.0 Hz, 1H), 6.43 (d, J = 17.0 Hz, 1H), 6.17 (d, J = 10.0 Hz, 1H), 4.06 (s, 2H), 3.91 (s, 2H), 2.34 (s, 3H) | null | [('d', ['8.0Hz'], '2H', 7.16, 7.16), ('d', ['8.0Hz'], '2H', 7.09, 7.09), ('dd', ['16.5Hz', '10.0Hz'], '1H', 6.74, 6.74), ('d', ['17.0Hz'], '1H', 6.43, 6.43), ('d', ['10.0Hz'], '1H', 6.17, 6.17), ('s', [], '2H', 4.06, 4.06), ('s', [], '2H', 3.91, 3.91), ('s', [], '3H', 2.34, 2.34)] | 14 | 7 | 14 |
10.1021_acs.orglett.3c02241 | O(C)CCS(=O)(=O)CC(=O)Cc1ccc(C)cc1 | 18 | 18 | [0.63054753 0.75390625 0.86949186 0.82734375] | [0.12057839 0.8328125 0.78210018 0.8453125 ] | 1H NMR | 400 MHz | CDCl3 | 7.16 (d, J = 7.6 Hz, 2H), 7.08 (d, J = 8.0 Hz, 2H), 4.15 (s, 2H), 3.86 (s, 2H), 3.79 (t, J = 5.2 Hz, 2H), 3.39 (t, J = 5.2 Hz, 2H), 3.32 (s, 3H), 2.34 (s, 3H) | null | [('d', ['7.6Hz'], '2H', 7.16, 7.16), ('d', ['8.0Hz'], '2H', 7.08, 7.08), ('s', [], '2H', 4.15, 4.15), ('s', [], '2H', 3.86, 3.86), ('t', ['5.2Hz'], '2H', 3.79, 3.79), ('t', ['5.2Hz'], '2H', 3.39, 3.39), ('s', [], '3H', 3.32, 3.32), ('s', [], '3H', 2.34, 2.34)] | 18 | 8 | 18 |
10.1021_acs.orglett.3c02241 | c1(C2CCS(=O)(=O)CC2=O)ccccc1 | 19 | 19 | [0.77988774 0.265625 0.86506696 0.34335938] | [0.1211315 0.38769531 0.88000098 0.4515625 ] | 1H NMR | 400 MHz | DMSO-d6 | 7.31-7.22 (m, 3H), 7.07 (d, J = 7.6 Hz, 2H), 4.40 (d, J = 13.6 Hz, 1H), 3.92-3.88 (m, 1H), 3.82-3.78 (m, 1H), 3.59-3.51 (m, 1H), 3.36-3.32 (m, 1H), 2.38-2.30 (m, 2H) | null | [('m', [], '3H', 7.31, 7.22), ('d', ['7.6Hz'], '2H', 7.07, 7.07), ('d', ['13.6Hz'], '1H', 4.4, 4.4), ('m', [], '1H', 3.92, 3.88), ('m', [], '1H', 3.82, 3.78), ('m', [], '1H', 3.59, 3.51), ('m', [], '1H', 3.36, 3.32), ('m', [], '2H', 2.38, 2.3)] | 12 | 7 | 12 |
10.1021_acs.orglett.3c02241 | O=C1CS(=O)(=O)CCC1c1cccc2ccccc12 | 23 | 23 | [0.75721015 0.63203125 0.87004497 0.73984375] | [0.12002528 0.75585938 0.87944787 0.84375 ] | 1H NMR | 400 MHz | CD3CN | 7.97-7.93 (m, 1H), 7.89 (d, J = 8.4 Hz, 1H), 7.85 (dd, J = 9.6, 3.6 Hz, 1H), 7.56-7.51(m, 3H), 7.41 (dd, J = 7.2, 0.4 Hz, 1H), 4.72 (d, J = 13.6 Hz, 2H), 4.02 (dd, J = 8.0, 4.4 Hz, 1H), 3.79-3.71 (m, 1H), 3.55 (dq, J = 14.4, 3.6 Hz, 1H), 2.63-2.57 (m, 2H) | null | [('m', [], '1H', 7.97, 7.93), ('d', ['8.4Hz'], '1H', 7.89, 7.89), ('dd', ['9.6Hz', '3.6Hz'], '1H', 7.85, 7.85), ('m', [], '3H', 7.56, 7.51), ('dd', ['7.2Hz', '0.4Hz'], '1H', 7.41, 7.41), ('d', ['13.6Hz'], '2H', 4.72, 4.72), ('dd', ['8.0Hz', '4.4Hz'], '1H', 4.02, 4.02), ('m', [], '1H', 3.79, 3.71), ('dq', ['14.4Hz', '3.... | 14 | 11 | 14 |
10.1021_acs.orglett.3c02241 | O=C1CS(=O)(=O)CCC1c1c[nH]c2ccccc12 | 24 | 24 | [0.73895746 0.2578125 0.85621717 0.36992188] | [0.1211315 0.38496094 0.88000098 0.49765625] | 1H NMR | 400 MHz | CD3CN | 9.35 (bs, 1H), 7.42 (dt, J = 8.4, 0.8 Hz, 1H), 7.36 (dd, J = 8.0, 0.8 Hz, 1H), 7.19 (d, J = 2.0 Hz, 1H), 7.15 (ddd, J = 8.0, 6.8, 1.2 Hz, 1H), 7.04 (ddd, J = 8.0, 7.2, 1.2 Hz, 1H), 4.46 (d, J = 13.6 Hz, 1H), 4.18 (dd, J = 12.0, 5.6 Hz, 1H), 3.96 (dd, J = 13.2, 3.6 Hz, 1H), 3.65-3.57 (m, 1H), 3.45 (dq, J = 14.4, 4.0 Hz,... | null | [('brs', [], '1H', 9.35, 9.35), ('dt', ['8.4Hz', '0.8Hz'], '1H', 7.42, 7.42), ('dd', ['8.0Hz', '0.8Hz'], '1H', 7.36, 7.36), ('d', ['2.0Hz'], '1H', 7.19, 7.19), ('ddd', ['8.0Hz', '6.8Hz', '1.2Hz'], '1H', 7.15, 7.15), ('ddd', ['8.0Hz', '7.2Hz', '1.2Hz'], '1H', 7.04, 7.04), ('d', ['13.6Hz'], '1H', 4.46, 4.46), ('dd', ['12... | 13 | 10 | 13 |
10.1021_acs.orglett.3c02241 | O=C1CS(=O)(=O)CCC1c1c[nH]c2ccccc12 | 24 | 24 | [0.73895746 0.2578125 0.85621717 0.36992188] | [0.1211315 0.38496094 0.88000098 0.49765625] | 13C NMR | 100 MHz | CD3CN | 196.9 (C), 137.2 (C), 127.6 (C), 124.0 (CH), 122.6 (CH), 120.0 (CH), 119.6 (CH), 112.5 (CH), 111.5 (C), 66.5 (CH2), 51.6 (CH2), 47.9 (CH), 26.2 (CH2) | null | [(196.9, None, None), (137.2, None, None), (127.6, None, None), (124.0, None, None), (122.6, None, None), (120.0, None, None), (119.6, None, None), (112.5, None, None), (111.5, None, None), (66.5, None, None), (51.6, None, None), (47.9, None, None), (26.2, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.3c02241 | c1(CC(=O)CS(=O)(=O)C=C(c2ccccc2)c2ccccc2)ccccc1 | 29 | 29 | [0.72347033 0.70898438 0.88719144 0.77460938] | [0.1211315 0.77929688 0.69249606 0.79335937] | 1H NMR | 500 MHz | CDCl3 | 7.47-7.41 (m, 4H), 7.37-7.32 (m, 6H), 7.29-7.26 (m, 3H), 7.15 (d, J = 7.5 Hz, 2H), 6.83 (s, 1H), 3.90 (s, 2H), 3.86 (s, 2H) | null | [('m', [], '4H', 7.47, 7.41), ('m', [], '6H', 7.37, 7.32), ('m', [], '3H', 7.29, 7.26), ('d', ['7.5Hz'], '2H', 7.15, 7.15), ('s', [], '1H', 6.83, 6.83), ('s', [], '2H', 3.9, 3.9), ('s', [], '2H', 3.86, 3.86)] | 20 | 9 | 20 |
10.1021_acs.orglett.3c02241 | O(CC)CCS(=O)(=O)CC(C)=O | 31 | 31 | [0.7223641 0.30078125 0.87170431 0.3671875 ] | [0.12002528 0.38710937 0.88000098 0.42695312] | 1H NMR | 500 MHz | CD3CN | 4.26 (s, 2H), 3.80 (t, J = 5.0 Hz, 2H), 3.51 (q, J = 14.0, 7.0 Hz, 2H), 3.35 (t, J = 5.5 Hz, 2H), 2.29 (s, 3H), 1.17 (t, J = 7.0 Hz, 3H) | null | [('s', [], '2H', 4.26, 4.26), ('t', ['5.0Hz'], '2H', 3.8, 3.8), ('q', ['14.0Hz', '7.0Hz'], '2H', 3.51, 3.51), ('t', ['5.5Hz'], '2H', 3.35, 3.35), ('s', [], '3H', 2.29, 2.29), ('t', ['7.0Hz'], '3H', 1.17, 1.17)] | 14 | 6 | 14 |
10.1021_acs.orglett.3c02241 | c1(C2CCS(=O)(=O)c3c2oc2ccccc32)ccccc1 | 35 | 35 | [0.75112592 0.69453125 0.86838564 0.77265625] | [0.12002528 0.78125 0.87944787 0.8203125 ] | 1H NMR | 400 MHz | CDCl3 | 7.94-7.92 (m, 1H), 7.41-7.31 (m, 6H), 7.14 (d, J = 6.4 Hz, 2H), 4.38 (t, J = 6.4 Hz, 1H), 3.45-3.31 (m, 2H), 2.92-2.84 (m, 1H), 2.67-2.58 (m, 1H) | null | [('m', [], '1H', 7.94, 7.92), ('m', [], '6H', 7.41, 7.31), ('d', ['6.4Hz'], '2H', 7.14, 7.14), ('t', ['6.4Hz'], '1H', 4.38, 4.38), ('m', [], '2H', 3.45, 3.31), ('m', [], '1H', 2.92, 2.84), ('m', [], '1H', 2.67, 2.58)] | 14 | 10 | 14 |
10.1021_acs.orglett.3c02241 | O=S1(=O)CCc2c(oc3ccccc23)C1 | 36 | 36 | [0.78431263 0.2890625 0.86838564 0.3921875 ] | [0.12168461 0.40820312 0.87944787 0.44804688] | 1H NMR | 500 MHz | CDCl3 | 7.46 (dd, J = 14.0, 8.0 Hz, 2H), 7.33 (t, J = 7.5 Hz, 1H), 7.28 (t, J = 7.5 Hz, 1H), 4.42 (s, 2H), 3.33 (t, J = 6.0 Hz, 2H), 3.22 (t, J = 6.0 Hz, 2H) | null | [('dd', ['14.0Hz', '8.0Hz'], '2H', 7.46, 7.46), ('t', ['7.5Hz'], '1H', 7.33, 7.33), ('t', ['7.5Hz'], '1H', 7.28, 7.28), ('s', [], '2H', 4.42, 4.42), ('t', ['6.0Hz'], '2H', 3.33, 3.33), ('t', ['6.0Hz'], '2H', 3.22, 3.22)] | 10 | 7 | 10 |
10.1021_acs.orglett.3c02241 | O=S1(=O)CCc2c(oc3ccccc23)C1 | 36 | 36 | [0.78431263 0.2890625 0.86838564 0.3921875 ] | [0.12168461 0.40820312 0.87944787 0.44804688] | 13C NMR | 125 MHz | CDCl3 | 155.0 (C), 142.5 (C), 126.9 (C), 125.2 (CH), 123.3 (CH), 119.0 (CH), 111.7 (C), 111.5 (CH), 51.6 (CH2), 48.4 (CH2), 18.6 (CH2) | null | [(155.0, None, None), (142.5, None, None), (126.9, None, None), (125.2, None, None), (123.3, None, None), (119.0, None, None), (111.7, None, None), (111.5, None, None), (51.6, None, None), (48.4, None, None), (18.6, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.3c02241 | C(=CCC(C(=O)O)c1ccccc1)c1ccccc1 | 38 | 38 | [0.71240809 0.115625 0.87170431 0.1546875 ] | [0.1211315 0.16152344 0.43474593 0.17558594] | 1H NMR | 500 MHz | CDCl3 | 7.37-7.34 (m, 4H), 7.32-7.27 (m, 5H), 7.23-7.20 (m, 1H), 6.46 (d, J = 16.0 Hz, 1H), 6.12 (dt, J = 15.5, 7.0 Hz, 1H), 3.74 (t, J = 7.5 Hz, 1H), 3.00 (quint, J = 7.0 Hz, 1H), 2.71 (quint, J = 7.0 Hz, 1H) | null | [('m', [], '4H', 7.37, 7.34), ('m', [], '5H', 7.32, 7.27), ('m', [], '1H', 7.23, 7.2), ('d', ['16.0Hz'], '1H', 6.46, 6.46), ('dt', ['15.5Hz', '7.0Hz'], '1H', 6.12, 6.12), ('t', ['7.5Hz'], '1H', 3.74, 3.74), ('p', ['7.0Hz'], '1H', 3.0, 3.0), ('p', ['7.0Hz'], '1H', 2.71, 2.71)] | 16 | 11 | 15 |
10.1039_d4cc03507k | C(c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1)(F)(F)F | 2 | 2 | [0.15078323 0.44648438 0.26069481 0.52226565] | [0.14802163 0.56562504 0.84946742 0.85625003] | 1H NMR | 400 MHz | CDCl3 | 8.91 (s, 1H), 8.75 (d, J = 8.0 Hz, 1H), 8.61 (d, J = 12.0 Hz, 1H), 8.15 (d, J = 8.0 Hz, 1H), 7.84-7.80 (m, 1H), 7.74-7.69 (m, 5H), 7.53-7.41 (m, 7H), 2.59 (d, J = 4.0 Hz, 3H) | null | [('s', [], '1H', 8.91, 8.91), ('d', ['8.0Hz'], '1H', 8.75, 8.75), ('d', ['12.0Hz'], '1H', 8.61, 8.61), ('d', ['8.0Hz'], '1H', 8.15, 8.15), ('m', [], '1H', 7.84, 7.8), ('m', [], '5H', 7.74, 7.69), ('m', [], '7H', 7.53, 7.41), ('d', ['4.0Hz'], '3H', 2.59, 2.59)] | 20 | 11 | 20 |
10.1039_d4cc03507k | C(c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1)(F)(F)F | 2 | 2 | [0.15078323 0.44648438 0.26069481 0.52226565] | [0.14802163 0.56562504 0.84946742 0.85625003] | 13C NMR | 100 MHz | CDCl3 | 145.3 (d, J = 8.0 Hz, 1C), 136.0, 135.0, 133.8 (d, J = 10.0 Hz, 1C), 131.8 (d, J = 12.0 Hz, 1C), 131.6 (d, J = 3.0 Hz, 1C), 131.4 (d, J = 2.0 Hz, 1C), 131.0 (d, J = 10.0 Hz, 1C), 129.4 (d, J = 9.0 Hz, 1C), 129.2 (d, J = 5.0 Hz, 1C), 128.8 (d, J = 12.0 Hz, 1C), 128.0, 127.6 (d, J = 32.0 Hz, 1C), 125.5 (d, J = 10.0 Hz, 1... | null | [(145.3, 'd', 8.0), (136.0, None, None), (135.0, None, None), (133.8, 'd', 10.0), (131.8, 'd', 12.0), (131.6, 'd', 3.0), (131.4, 'd', 2.0), (131.0, 'd', 10.0), (129.4, 'd', 9.0), (129.2, 'd', 5.0), (128.8, 'd', 12.0), (128.0, None, None), (127.6, 'd', 32.0), (125.5, 'd', 10.0), (125.4, None, None), (124.5, None, None),... | 28 | 20 | 20 |
10.1039_d4cc03507k | C(c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1)(F)(F)F | 2 | 2 | [0.15078323 0.44648438 0.26069481 0.52226565] | [0.14802163 0.56562504 0.84946742 0.85625003] | 19F NMR | 376 MHz | CDCl3 | -62.14 | null | [(-62.14, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03507k | C(c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1)(F)(F)F | 2 | 2 | [0.15078323 0.44648438 0.26069481 0.52226565] | [0.14802163 0.56562504 0.84946742 0.85625003] | 31P NMR | 162 MHz | CDCl3 | 30.26 | null | [(30.26, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CC(=O)c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 3 | 3 | [0.1502309 0.09511719 0.25406699 0.16933595] | [0.14857395 0.21484377 0.84891508 0.44960939] | 1H NMR | 400 MHz | CDCl3 | 9.28 (s, 1H), 8.83 (d, J = 8.0 Hz, 1H), 8.46 (d, J = 8.0 Hz, 1H), 8.14 (d, J = 8.0 Hz, 1H), 7.82 (t, J = 8.0 Hz, 1H), 7.76 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 7.70 (dd, J1 = 12.0 Hz, J2 = 8.0 Hz, 5H), 7.49 (t, J = 8.0 Hz, 2H), 7.44-7.39 (m, 4H), 2.69 (s, 3H), 2.61 (d, J = 4.0 Hz, 3H) | null | [('s', [], '1H', 9.28, 9.28), ('d', ['8.0Hz'], '1H', 8.83, 8.83), ('d', ['8.0Hz'], '1H', 8.46, 8.46), ('d', ['8.0Hz'], '1H', 8.14, 8.14), ('t', ['8.0Hz'], '1H', 7.82, 7.82), ('dd', "['8.0Hz', '4.0Hz']", '1H', 7.76, 7.76), ('dd', "['12.0Hz', '8.0Hz']", '5H', 7.7, 7.7), ('t', ['8.0Hz'], '2H', 7.49, 7.49), ('m', [], '4H',... | 23 | 12 | 23 |
10.1039_d4cc03507k | CC(=O)c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 3 | 3 | [0.1502309 0.09511719 0.25406699 0.16933595] | [0.14857395 0.21484377 0.84891508 0.44960939] | 13C NMR | 100 MHz | CDCl3 | 198.0, 146.0, 136.4, 135.3, 135.0, 133.9, 132.1, 132.0, 131.6 (d, J = 3.0 Hz, 1C), 131.0 (d, J = 10.0 Hz, 1C), 129.5 (d, J = 9.0 Hz, 1C), 129.3, 129.0, 128.8, 127.8, 125.5, 124.8, 123.5, 123.2, 26.9, 21.8 (d, J = 8.0 Hz, 1C) | null | [(198.0, None, None), (146.0, None, None), (136.4, None, None), (135.3, None, None), (135.0, None, None), (133.9, None, None), (132.1, None, None), (132.0, None, None), (131.6, 'd', 3.0), (131.0, 'd', 10.0), (129.5, 'd', 9.0), (129.3, None, None), (129.0, None, None), (128.8, None, None), (127.8, None, None), (125.5, N... | 29 | 21 | 21 |
10.1039_d4cc03507k | CC(=O)c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 3 | 3 | [0.1502309 0.09511719 0.25406699 0.16933595] | [0.14857395 0.21484377 0.84891508 0.44960939] | 31P NMR | 162 MHz | CDCl3 | 29.79 | null | [(29.79, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2ccc(F)c4)cccc3)=O)cc1 | 3 | 3 | [0.15050707 0.46562503 0.24661065 0.53984378] | [0.1474693 0.58515629 0.85996147 0.87421879] | 1H NMR | 400 MHz | CDCl3 | 8.59 (d, J = 8.0 Hz, 1H), 8.54 (dd, J1 = 12.0 Hz, J2 = 8.0 Hz, 1H), 8.25 (d, J = 8.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 7.78-7.66 (m, 6H), 7.51-7.47 (m, 2H), 7.44-7.40 (m, 4H), 7.05-7.00 (m, 1H), 2.53 (d, J = 4.0 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.59, 8.59), ('dd', "['12.0Hz', '8.0Hz']", '1H', 8.54, 8.54), ('d', ['8.0Hz'], '1H', 8.25, 8.25), ('d', ['8.0Hz'], '1H', 8.11, 8.11), ('m', [], '6H', 7.78, 7.66), ('m', [], '2H', 7.51, 7.47), ('m', [], '4H', 7.44, 7.4), ('m', [], '1H', 7.05, 7.0), ('d', ['4.0Hz'], '3H', 2.53, 2.53)] | 20 | 11 | 20 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2ccc(F)c4)cccc3)=O)cc1 | 3 | 3 | [0.15050707 0.46562503 0.24661065 0.53984378] | [0.1474693 0.58515629 0.85996147 0.87421879] | 19F NMR | 376 MHz | CDCl3 | -114.07 | null | [(-114.07, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2ccc(F)c4)cccc3)=O)cc1 | 3 | 3 | [0.15050707 0.46562503 0.24661065 0.53984378] | [0.1474693 0.58515629 0.85996147 0.87421879] | 31P NMR | 162 MHz | CDCl3 | 30.54 | null | [(30.54, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2ccc(Br)c4)cccc3)=O)cc1 | 4 | 4 | [0.15050707 0.09492188 0.25379082 0.16953125] | [0.1474693 0.21484377 0.84891508 0.4761719 ] | 1H NMR | 400 MHz | CDCl3 | 8.77 (s, 1H), 8.63 (d, J = 8.0 Hz, 1H), 8.36 (d, J = 12.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 7.77 (t, J = 8.0 Hz, 1H), 7.72-7.65 (m, 5H), 7.49 (t, J = 8.0 Hz, 2H), 7.43-7.40 (m, 4H), 7.34 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 2.55 (s, 3H) | null | [('s', [], '1H', 8.77, 8.77), ('d', ['8.0Hz'], '1H', 8.63, 8.63), ('d', ['12.0Hz'], '1H', 8.36, 8.36), ('d', ['8.0Hz'], '1H', 8.11, 8.11), ('t', ['8.0Hz'], '1H', 7.77, 7.77), ('m', [], '5H', 7.72, 7.65), ('t', ['8.0Hz'], '2H', 7.49, 7.49), ('m', [], '4H', 7.43, 7.4), ('dd', "['8.0Hz', '4.0Hz']", '1H', 7.34, 7.34), ('s'... | 20 | 11 | 20 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2ccc(Br)c4)cccc3)=O)cc1 | 4 | 4 | [0.15050707 0.09492188 0.25379082 0.16953125] | [0.1474693 0.21484377 0.84891508 0.4761719 ] | 13C NMR | 100 MHz | CDCl3 | 143.3 (d, J = 8.0 Hz, 1C), 136.3, 135.3, 131.8 (d, J = 12.0 Hz, 1C), 131.5 (q, J = 2.0 Hz, 1C), 131.1, 131.0, 130.7 (d, J = 2.0 Hz, 1C), 130.4 (d, J = 10.0 Hz, 1C), 130.1 (d, J = 6.0 Hz, 1C), 128.9, 128.9, 128.7, 127.8, 125.3 (d, J = 13.0 Hz, 1C), 124.5, 123.0, 120.6, 21.5 (d, J = 7.0 Hz, 1C) | null | [(143.3, 'd', 8.0), (136.3, None, None), (135.3, None, None), (131.8, 'd', 12.0), (131.5, 'q', 2.0), (131.1, None, None), (131.0, None, None), (130.7, 'd', 2.0), (130.4, 'd', 10.0), (130.1, 'd', 6.0), (128.9, None, None), (128.9, None, None), (128.7, None, None), (127.8, None, None), (125.3, 'd', 13.0), (124.5, None, N... | 27 | 19 | 19 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2ccc(Br)c4)cccc3)=O)cc1 | 4 | 4 | [0.15050707 0.09492188 0.25379082 0.16953125] | [0.1474693 0.21484377 0.84891508 0.4761719 ] | 31P NMR | 162 MHz | CDCl3 | 30.09 | null | [(30.09, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CCc1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 4 | 4 | [0.15050707 0.49296878 0.25241002 0.56796877] | [0.14691699 0.61171876 0.84836274 0.87656256] | 1H NMR | 400 MHz | CDCl3 | 8.75 (d, J = 8.0 Hz, 1H), 8.46 (s, 1H), 8.29 (d, J = 8.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 7.77-7.69 (m, 5H), 7.66-7.62 (m, 1H), 7.50-7.46 (m, 2H), 7.43-7.38 (m, 4H), 7.12 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 2.81 (q, J = 8.0 Hz, 2H), 2.59 (d, J = 4.0 Hz, 3H), 1.31 (t, J = 8.0 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.75, 8.75), ('s', [], '1H', 8.46, 8.46), ('d', ['8.0Hz'], '1H', 8.29, 8.29), ('d', ['8.0Hz'], '1H', 8.11, 8.11), ('m', [], '5H', 7.77, 7.69), ('m', [], '1H', 7.66, 7.62), ('m', [], '2H', 7.5, 7.46), ('m', [], '4H', 7.43, 7.38), ('dd', "['8.0Hz', '4.0Hz']", '1H', 7.12, 7.12), ('q', ['8.0Hz'], '2... | 25 | 13 | 25 |
10.1039_d4cc03507k | CCc1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 4 | 4 | [0.15050707 0.49296878 0.25241002 0.56796877] | [0.14691699 0.61171876 0.84836274 0.87656256] | 31P NMR | 162 MHz | CDCl3 | 30.48 | null | [(30.48, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CC(C)(C)c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 5 | 5 | [0.15133554 0.09497071 0.26069481 0.16953125] | [0.14802163 0.21328126 0.84946742 0.47734378] | 1H NMR | 400 MHz | CDCl3 | 8.78 (d, J = 8.0 Hz, 1H), 8.65 (s, 1H), 8.38 (d, J = 8.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 7.78-7.71 (m, 5H), 7.63 (t, J = 8.0 Hz, 1H), 7.51-7.48 (m, 2H), 7.44-7.40 (m, 4H), 7.36 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 2.56 (d, J = 4.0 Hz, 3H), 1.42 (s, 9H) | null | [('d', ['8.0Hz'], '1H', 8.78, 8.78), ('s', [], '1H', 8.65, 8.65), ('d', ['8.0Hz'], '1H', 8.38, 8.38), ('d', ['8.0Hz'], '1H', 8.11, 8.11), ('m', [], '5H', 7.78, 7.71), ('t', ['8.0Hz'], '1H', 7.63, 7.63), ('m', [], '2H', 7.51, 7.48), ('m', [], '4H', 7.44, 7.4), ('dd', "['8.0Hz', '4.0Hz']", '1H', 7.36, 7.36), ('d', ['4.0H... | 29 | 12 | 29 |
10.1039_d4cc03507k | CC(C)(C)c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 5 | 5 | [0.15133554 0.09497071 0.26069481 0.16953125] | [0.14802163 0.21328126 0.84946742 0.47734378] | 13C NMR | 100 MHz | CDCl3 | 148.6, 141.8 (d, J = 9.0 Hz, 1C), 136.6, 135.6, 132.1 (d, J = 2.0 Hz, 1C), 131.7 (d, J = 13.0 Hz, 1C), 131.3 (d, J = 3.0 Hz, 1C), 131.1 (d, J = 10.0 Hz, 1C), 129.7 (d, J = 10.0 Hz, 1C), 129.4 (d, J = 9.0 Hz, 1C), 128.6 (d, J = 12.0 Hz, 1C), 128.4, 128.2 (d, J = 5.0 Hz, 1C), 126.8, 125.2, 124.3, 122.8, 118.2, 34.9, 31.3... | null | [(148.6, None, None), (141.8, 'd', 9.0), (136.6, None, None), (135.6, None, None), (132.1, 'd', 2.0), (131.7, 'd', 13.0), (131.3, 'd', 3.0), (131.1, 'd', 10.0), (129.7, 'd', 10.0), (129.4, 'd', 9.0), (128.6, 'd', 12.0), (128.4, None, None), (128.2, 'd', 5.0), (126.8, None, None), (125.2, None, None), (124.3, None, None... | 31 | 21 | 21 |
10.1039_d4cc03507k | CC(C)(C)c1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 5 | 5 | [0.15133554 0.09497071 0.26069481 0.16953125] | [0.14802163 0.21328126 0.84946742 0.47734378] | 31P NMR | 162 MHz | CDCl3 | 31.02 | null | [(31.02, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | COc1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 5 | 5 | [0.15050707 0.49375002 0.26594183 0.56718753] | [0.14912627 0.58515629 0.65339395 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 8.65 (d, J = 8.0 Hz, 1H), 8.37 (d, J = 12.0 Hz, 1H), 8.10 (d, J = 8.0 Hz, 1H), 8.02 (s, 1H), 7.76-7.69 (m, 5H), 7.64 (t, J = 8.0 Hz, 1H), 7.49-7.45 (m, 2H), 7.42-7.38 (m, 4H), 6.90 (dd, J1 = 12.0 Hz, J2 = 4.0 Hz, 1H), 3.94 (s, 3H), 2.54 (d, J = 4.0 Hz, 3H) | null | [('d', ['8.0Hz'], '1H', 8.65, 8.65), ('d', ['12.0Hz'], '1H', 8.37, 8.37), ('d', ['8.0Hz'], '1H', 8.1, 8.1), ('s', [], '1H', 8.02, 8.02), ('m', [], '5H', 7.76, 7.69), ('t', ['8.0Hz'], '1H', 7.64, 7.64), ('m', [], '2H', 7.49, 7.45), ('m', [], '4H', 7.42, 7.38), ('dd', "['12.0Hz', '4.0Hz']", '1H', 6.9, 6.9), ('s', [], '3H... | 23 | 12 | 23 |
10.1039_d4cc03507k | COc1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 5 | 5 | [0.15050707 0.49375002 0.26594183 0.56718753] | [0.14912627 0.58515629 0.65339395 0.59921877] | 13C NMR | 100 MHz | CDCl3 | 157.5, 140.2 (d, J = 8.0 Hz, 1C), 136.8, 135.8, 131.9 (d, J = 12.0 Hz, 1C), 131.4 (d, J = 8.0 Hz, 1C), 131.2 (d, J = 2.0 Hz, 1C), 131.1 (d, J = 10.0 Hz, 1C), 130.1 (d, J = 6.0 Hz, 1C), 128.7 (d, J = 13.0 Hz, 1C), 128.2, 127.1, 126.4 (d, J = 10.0 Hz, 1C), 125.3, 124.4, 123.0, 115.2, 104.4, 55.3, 21.1 (d, J = 8.0 Hz, 1C) | null | [(157.5, None, None), (140.2, 'd', 8.0), (136.8, None, None), (135.8, None, None), (131.9, 'd', 12.0), (131.4, 'd', 8.0), (131.2, 'd', 2.0), (131.1, 'd', 10.0), (130.1, 'd', 6.0), (128.7, 'd', 13.0), (128.2, None, None), (127.1, None, None), (126.4, 'd', 10.0), (125.3, None, None), (124.4, None, None), (123.0, None, No... | 28 | 20 | 20 |
10.1039_d4cc03507k | COc1ccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c2c1 | 5 | 5 | [0.15050707 0.49375002 0.26594183 0.56718753] | [0.14912627 0.58515629 0.65339395 0.59921877] | 31P NMR | 162 MHz | CDCl3 | 30.41 | null | [(30.41, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2cc(F)cc4)cccc3)=O)cc1 | 6 | 6 | [0.15078323 0.09335938 0.26538952 0.15156251] | [0.14802163 0.19648438 0.84946742 0.45820313] | 1H NMR | 400 MHz | CDCl3 | 8.64 (t, J = 8.0 Hz, 2H), 8.24 (dd, J1 = 12.0 Hz, J2 = 4.0 Hz, 1H), 8.11 (d, J = 8.0 Hz, 1H), 7.78-7.70 (m, 5H), 7.64 (t, J = 8.0 Hz, 1H), 7.51 (t, J = 8.0 Hz, 2H), 7.45-7.42 (m, 4H), 7.29-7.26 (m, 1H), 2.57 (s, 3H) | null | [('t', ['8.0Hz'], '2H', 8.64, 8.64), ('dd', "['12.0Hz', '4.0Hz']", '1H', 8.24, 8.24), ('d', ['8.0Hz'], '1H', 8.11, 8.11), ('m', [], '5H', 7.78, 7.7), ('t', ['8.0Hz'], '1H', 7.64, 7.64), ('t', ['8.0Hz'], '2H', 7.51, 7.51), ('m', [], '4H', 7.45, 7.42), ('m', [], '1H', 7.29, 7.26), ('s', [], '3H', 2.57, 2.57)] | 20 | 11 | 20 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2cc(F)cc4)cccc3)=O)cc1 | 6 | 6 | [0.15078323 0.09335938 0.26538952 0.15156251] | [0.14802163 0.19648438 0.84946742 0.45820313] | 13C NMR | 100 MHz | CDCl3 | 161.7, 159.3, 144.2 (d, J = 8.0 Hz, 1C), 136.1, 135.1, 133.5, 131.6, 131.1 (d, J = 9.0 Hz, 1C), 129.0, 128.8 (d, J = 12.0 Hz, 1C), 126.9, 126.4, 125.4, 124.7 (d, J = 9.0 Hz, 1C), 122.8, 115.0 (d, J = 23.0 Hz, 1C), 113.7 (d, J = 7.0 Hz, 1C), 113.4 (d, J = 6.0 Hz, 1C), 21.6 (d, J = 8.0 Hz, 1C) | null | [(161.7, None, None), (159.3, None, None), (144.2, 'd', 8.0), (136.1, None, None), (135.1, None, None), (133.5, None, None), (131.6, None, None), (131.1, 'd', 9.0), (129.0, None, None), (128.8, 'd', 12.0), (126.9, None, None), (126.4, None, None), (125.4, None, None), (124.7, 'd', 9.0), (122.8, None, None), (115.0, 'd'... | 27 | 19 | 19 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2cc(F)cc4)cccc3)=O)cc1 | 6 | 6 | [0.15078323 0.09335938 0.26538952 0.15156251] | [0.14802163 0.19648438 0.84946742 0.45820313] | 19F NMR | 376 MHz | CDCl3 | -113.16 | null | [(-113.16, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(c2c(C)c3c(c4c2cc(F)cc4)cccc3)=O)cc1 | 6 | 6 | [0.15078323 0.09335938 0.26538952 0.15156251] | [0.14802163 0.19648438 0.84946742 0.45820313] | 31P NMR | 162 MHz | CDCl3 | 30.68 | null | [(30.68, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | C(c1cccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c12)#N | 9 | 9 | [0.15064514 0.29003908 0.24509179 0.36425785] | [0.14898819 0.38164065 0.63295814 0.39492189] | 1H NMR | 400 MHz | CDCl3 | 9.68 (d, J = 8.0 Hz, 1H), 8.81 (d, J = 8.0 Hz, 1H), 8.13 (d, J = 8.0 Hz, 1H), 7.94 (d, J = 8.0 Hz, 1H), 7.87 (t, J = 8.0 Hz, 1H), 7.77 (t, J = 8.0 Hz, 1H), 7.69 (d, J = 8.0 Hz, 2H), 7.66 (d, J = 8.0 Hz, 2H), 7.50 (t, J = 8.0 Hz, 2H), 7.45-7.40 (m, 4H), 7.33 (t, J = 8.0 Hz, 1H), 2.48 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 9.68, 9.68), ('d', ['8.0Hz'], '1H', 8.81, 8.81), ('d', ['8.0Hz'], '1H', 8.13, 8.13), ('d', ['8.0Hz'], '1H', 7.94, 7.94), ('t', ['8.0Hz'], '1H', 7.87, 7.87), ('t', ['8.0Hz'], '1H', 7.77, 7.77), ('d', ['8.0Hz'], '2H', 7.69, 7.69), ('d', ['8.0Hz'], '2H', 7.66, 7.66), ('t', ['8.0Hz'], '2H', 7.5, 7.5... | 20 | 11 | 20 |
10.1039_d4cc03507k | C(c1cccc2c(P(c3ccccc3)(c3ccccc3)=O)c(C)c3ccccc3c12)#N | 9 | 9 | [0.15064514 0.29003908 0.24509179 0.36425785] | [0.14898819 0.38164065 0.63295814 0.39492189] | 31P NMR | 162 MHz | CDCl3 | 29.54 | null | [(29.54, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | Cc1ccc(P(=O)(c2ccc(C)cc2)c2c(C)c3ccccc3c3ccccc23)cc1 | 10 | 10 | [0.15078323 0.19921877 0.2902439 0.28789064] | [0.14857395 0.29785158 0.57551694 0.31152344] | 1H NMR | 500 MHz | CDCl3 | 8.72 (d, J = 10.0 Hz, 1H), 8.64 (d, J = 5.0 Hz, 1H), 8.40 (d, J = 5.0 Hz, 1H), 8.13 (d, J = 5.0 Hz, 1H), 7.75 (t, J = 10.0 Hz, 1H), 7.64 (t, J = 10.0 Hz, 1H), 7.60 (d, J = 5.0 Hz, 2H), 7.57 (d, J = 10.0 Hz, 2H), 7.50 (t, J = 10.0 Hz, 1H), 7.25 (t, J = 10.0 Hz, 1H), 7.21-7.20 (m, 4H), 2.61 (s, 3H), 2.36 (s, 6H) | null | [('d', ['10.0Hz'], '1H', 8.72, 8.72), ('d', ['5.0Hz'], '1H', 8.64, 8.64), ('d', ['5.0Hz'], '1H', 8.4, 8.4), ('d', ['5.0Hz'], '1H', 8.13, 8.13), ('t', ['10.0Hz'], '1H', 7.75, 7.75), ('t', ['10.0Hz'], '1H', 7.64, 7.64), ('d', ['5.0Hz'], '2H', 7.6, 7.6), ('d', ['10.0Hz'], '2H', 7.57, 7.57), ('t', ['10.0Hz'], '1H', 7.5, 7.... | 25 | 12 | 25 |
10.1039_d4cc03507k | Cc1ccc(P(=O)(c2ccc(C)cc2)c2c(C)c3ccccc3c3ccccc23)cc1 | 10 | 10 | [0.15078323 0.19921877 0.2902439 0.28789064] | [0.14857395 0.29785158 0.57551694 0.31152344] | 13C NMR | 125 MHz | CDCl3 | 142.9 (d, J = 7.5 Hz, 1C), 141.6 (d, J = 2.5 Hz, 1C), 133.5, 132.7, 131.9 (d, J = 6.3 Hz, 1C), 131.8, 131.6 (d, J = 12.5 Hz, 1C), 131.1 (d, J = 9.0 Hz, 1C), 129.6 (d, J = 8.8 Hz, 1C), 129.4 (d, J = 12.5 Hz, 1C), 129.0, 128.6 (d, J = 6.3 Hz, 1C), 128.5, 127.0, 125.9 (d, J = 20.0 Hz, 1C), 125.2 (d, J = 4.0 Hz, 1C), 122.9... | null | [(142.9, 'd', 7.5), (141.6, 'd', 2.5), (133.5, None, None), (132.7, None, None), (131.9, 'd', 6.3), (131.8, None, None), (131.6, 'd', 12.5), (131.1, 'd', 9.0), (129.6, 'd', 8.8), (129.4, 'd', 12.5), (129.0, None, None), (128.6, 'd', 6.3), (128.5, None, None), (127.0, None, None), (125.9, 'd', 20.0), (125.2, 'd', 4.0), ... | 29 | 20 | 20 |
10.1039_d4cc03507k | Cc1ccc(P(=O)(c2ccc(C)cc2)c2c(C)c3ccccc3c3ccccc23)cc1 | 10 | 10 | [0.15078323 0.19921877 0.2902439 0.28789064] | [0.14857395 0.29785158 0.57551694 0.31152344] | 31P NMR | 202 MHz | CDCl3 | 30.52 | null | [(30.52, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2c(C)c3ccccc3c3ccccc23)c1 | 10 | 10 | [0.15078323 0.63203129 0.30101414 0.72578129] | [0.1474693 0.77070317 0.84946742 0.89531253] | 1H NMR | 500 MHz | CDCl3 | 8.73 (d, J = 10.0 Hz, 1H), 8.64 (d, J = 10.0 Hz, 1H), 8.44 (d, J = 5.0 Hz, 1H), 8.13 (d, J = 10.0 Hz, 1H), 7.75 (t, J = 10.0 Hz, 1H), 7.64 (t, J = 10.0 Hz, 1H), 7.50 (d, J = 10.0 Hz, 1H), 7.30 (s, 2H), 7.28 (s, 2H), 7.24 (s, 1H), 7.08 (s, 2H), 2.59 (s, 3H), 2.25 (s, 12H) | null | [('d', ['10.0Hz'], '1H', 8.73, 8.73), ('d', ['10.0Hz'], '1H', 8.64, 8.64), ('d', ['5.0Hz'], '1H', 8.44, 8.44), ('d', ['10.0Hz'], '1H', 8.13, 8.13), ('t', ['10.0Hz'], '1H', 7.75, 7.75), ('t', ['10.0Hz'], '1H', 7.64, 7.64), ('d', ['10.0Hz'], '1H', 7.5, 7.5), ('s', [], '2H', 7.3, 7.3), ('s', [], '2H', 7.28, 7.28), ('s', [... | 29 | 12 | 29 |
10.1039_d4cc03507k | Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2c(C)c3ccccc3c3ccccc23)c1 | 10 | 10 | [0.15078323 0.63203129 0.30101414 0.72578129] | [0.1474693 0.77070317 0.84946742 0.89531253] | 13C NMR | 125 MHz | CDCl3 | 142.7 (d, J = 7.5 Hz, 1C), 138.2 (d, J = 12.5 Hz, 1C), 136.3, 135.5, 133.1 (d, J = 2.5 Hz, 1C), 132.1 (d, J = 10.0 Hz, 1C), 131.9, 131.7 (d, J = 13.8 Hz, 1C), 129.7 (d, J = 8.8 Hz, 1C), 128.7 (d, J = 8.8 Hz, 1C), 128.4, 127.0, 126.2, 126.0, 125.8, 125.3, 122.9, 122.5, 21.4 (d, J = 7.5 Hz, 1C), 21.3 | null | [(142.7, 'd', 7.5), (138.2, 'd', 12.5), (136.3, None, None), (135.5, None, None), (133.1, 'd', 2.5), (132.1, 'd', 10.0), (131.9, None, None), (131.7, 'd', 13.8), (129.7, 'd', 8.8), (128.7, 'd', 8.8), (128.4, None, None), (127.0, None, None), (126.2, None, None), (126.0, None, None), (125.8, None, None), (125.3, None, N... | 31 | 20 | 20 |
10.1039_d4cc03507k | Cc1cc(C)cc(P(=O)(c2cc(C)cc(C)c2)c2c(C)c3ccccc3c3ccccc23)c1 | 10 | 10 | [0.15078323 0.63203129 0.30101414 0.72578129] | [0.1474693 0.77070317 0.84946742 0.89531253] | 31P NMR | 202 MHz | CDCl3 | 31.55 | null | [(31.55, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | Cc1cc2c(C)c(P(c3ccccc3)(c3ccccc3)=O)c3ccccc3c2cc1C | 11 | 11 | [0.15050707 0.22656252 0.26345641 0.29765626] | [0.14802163 0.33535158 0.84836274 0.59765629] | 1H NMR | 400 MHz | CDCl3 | 8.63 (d, J = 12.0 Hz, 1H), 8.47 (s, 1H), 8.31 (d, J = 8.0 Hz, 1H), 7.86 (s, 1H), 7.72 (d, J = 8.0 Hz, 2H), 7.69 (d, J = 8.0 Hz, 2H), 7.47 (t, J = 8.0 Hz, 3H), 7.41-7.38 (m, 4H), 7.19 (t, J = 8.0 Hz, 1H), 2.56 (s, 6H), 2.48 (s, 3H) | null | [('d', ['12.0Hz'], '1H', 8.63, 8.63), ('s', [], '1H', 8.47, 8.47), ('d', ['8.0Hz'], '1H', 8.31, 8.31), ('s', [], '1H', 7.86, 7.86), ('d', ['8.0Hz'], '2H', 7.72, 7.72), ('d', ['8.0Hz'], '2H', 7.69, 7.69), ('t', ['8.0Hz'], '3H', 7.47, 7.47), ('m', [], '4H', 7.41, 7.38), ('t', ['8.0Hz'], '1H', 7.19, 7.19), ('s', [], '6H',... | 25 | 12 | 25 |
10.1039_d4cc03507k | Cc1cc2c(C)c(P(c3ccccc3)(c3ccccc3)=O)c3ccccc3c2cc1C | 11 | 11 | [0.15050707 0.22656252 0.26345641 0.29765626] | [0.14802163 0.33535158 0.84836274 0.59765629] | 13C NMR | 100 MHz | CDCl3 | 142.9 (d, J = 8.0 Hz, 1C), 138.3, 137.1, 136.4, 136.1, 131.5 (d, J = 10.0 Hz, 1C), 131.1 (d, J = 10.0 Hz, 1C), 131.1, 130.3 (d, J = 2.0 Hz, 1C), 130.1 (d, J = 13.0 Hz, 1C), 129.4 (d, J = 9.0 Hz, 1C), 128.6 (d, J = 12.0 Hz, 1C), 128.5, 125.8, 125.5, 125.3, 123.3, 122.4, 21.4 (d, J = 8.0 Hz, 1C), 20.5, 20.3 | null | [(142.9, 'd', 8.0), (138.3, None, None), (137.1, None, None), (136.4, None, None), (136.1, None, None), (131.5, 'd', 10.0), (131.1, 'd', 10.0), (131.1, None, None), (130.3, 'd', 2.0), (130.1, 'd', 13.0), (129.4, 'd', 9.0), (128.6, 'd', 12.0), (128.5, None, None), (125.8, None, None), (125.5, None, None), (125.3, None, ... | 29 | 21 | 21 |
10.1039_d4cc03507k | Cc1cc2c(C)c(P(c3ccccc3)(c3ccccc3)=O)c3ccccc3c2cc1C | 11 | 11 | [0.15050707 0.22656252 0.26345641 0.29765626] | [0.14802163 0.33535158 0.84836274 0.59765629] | 31P NMR | 162 MHz | CDCl3 | 29.90 | null | [(29.9, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | O(c1cc2c(C)c(P(c3ccccc3)(c3ccccc3)=O)c3ccccc3c2cc1OC)C | 11 | 11 | [0.15050707 0.61328125 0.28554919 0.68828128] | [0.14912627 0.7058594 0.68100998 0.71914064] | 1H NMR | 400 MHz | CDCl3 | 8.51 (d, J = 12.0 Hz, 1H), 8.31 (d, J = 12.0 Hz, 1H), 8.04 (s, 1H), 7.73 (d, J = 8.0 Hz, 2H), 7.70 (d, J = 8.0 Hz, 2H), 7.47 (t, J = 8.0 Hz, 3H), 7.42-7.39 (m, 5H), 7.18 (t, J = 8.0 Hz, 1H), 4.16 (s, 3H), 4.02 (s, 3H), 2.60 (s, 3H) | null | [('d', ['12.0Hz'], '1H', 8.51, 8.51), ('d', ['12.0Hz'], '1H', 8.31, 8.31), ('s', [], '1H', 8.04, 8.04), ('d', ['8.0Hz'], '2H', 7.73, 7.73), ('d', ['8.0Hz'], '2H', 7.7, 7.7), ('t', ['8.0Hz'], '3H', 7.47, 7.47), ('m', [], '5H', 7.42, 7.39), ('t', ['8.0Hz'], '1H', 7.18, 7.18), ('s', [], '3H', 4.16, 4.16), ('s', [], '3H', ... | 25 | 12 | 25 |
10.1039_d4cc03507k | O(c1cc2c(C)c(P(c3ccccc3)(c3ccccc3)=O)c3ccccc3c2cc1OC)C | 11 | 11 | [0.15050707 0.61328125 0.28554919 0.68828128] | [0.14912627 0.7058594 0.68100998 0.71914064] | 13C NMR | 100 MHz | CDCl3 | 150.8, 149.4, 142.1 (d, J = 8.0 Hz, 1C), 137.1, 136.1, 131.4 (d, J = 10.0 Hz, 1C), 131.2 (d, J = 10.0 Hz, 1C), 129.1 (d, J = 9.0 Hz, 1C), 128.6 (d, J = 12.0 Hz, 1C), 127.3 (d, J = 2.0 Hz, 1C), 126.7 (d, J = 12.0 Hz, 1C), 125.7, 124.9, 123.6, 122.6, 122.2, 105.4, 103.3, 56.0, 55.9, 21.5 (d, J = 8.0 Hz, 1C) | null | [(150.8, None, None), (149.4, None, None), (142.1, 'd', 8.0), (137.1, None, None), (136.1, None, None), (131.4, 'd', 10.0), (131.2, 'd', 10.0), (129.1, 'd', 9.0), (128.6, 'd', 12.0), (127.3, 'd', 2.0), (126.7, 'd', 12.0), (125.7, None, None), (124.9, None, None), (123.6, None, None), (122.6, None, None), (122.2, None, ... | 29 | 21 | 21 |
10.1039_d4cc03507k | O(c1cc2c(C)c(P(c3ccccc3)(c3ccccc3)=O)c3ccccc3c2cc1OC)C | 11 | 11 | [0.15050707 0.61328125 0.28554919 0.68828128] | [0.14912627 0.7058594 0.68100998 0.71914064] | 31P NMR | 162 MHz | CDCl3 | 30.26 | null | [(30.26, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)(c2ccccc2)=O)c2ccccc2c2cc(F)c(F)cc12 | 12 | 12 | [0.15050707 0.61484381 0.26594183 0.68828128] | [0.14802163 0.73398443 0.84836274 0.91250001] | 1H NMR | 500 MHz | CDCl3 | 8.45-8.41 (m, 2H), 8.33 (d, J = 5.0 Hz, 1H), 7.88 (dd, J1 = 10.0 Hz, J2 = 5.0 Hz, 1H), 7.70 (dd, J1 = 10.0 Hz, J2 = 5.0 Hz, 4H), 7.51 (dd, J1 = 15.0 Hz, J2 = 5.0 Hz, 3H), 7.44-7.41 (m, 4H), 7.25 (d, J = 10.0 Hz, 1H), 2.55 (d, J = 5.0 Hz, 3H) | null | [('m', [], '2H', 8.45, 8.41), ('d', ['5.0Hz'], '1H', 8.33, 8.33), ('dd', "['10.0Hz', '5.0Hz']", '1H', 7.88, 7.88), ('dd', "['10.0Hz', '5.0Hz']", '4H', 7.7, 7.7), ('dd', "['15.0Hz', '5.0Hz']", '3H', 7.51, 7.51), ('m', [], '4H', 7.44, 7.41), ('d', ['10.0Hz'], '1H', 7.25, 7.25), ('d', ['5.0Hz'], '3H', 2.55, 2.55)] | 19 | 10 | 19 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)(c2ccccc2)=O)c2ccccc2c2cc(F)c(F)cc12 | 12 | 12 | [0.15050707 0.61484381 0.26594183 0.68828128] | [0.14802163 0.73398443 0.84836274 0.91250001] | 13C NMR | 125 MHz | CDCl3 | 152.2 (d, J = 15.0 Hz, 1C), 151.0, 150.2, 141.8, 136.2, 135.4, 131.8 (d, J = 2.5 Hz, 1C), 131.7 (d, J = 2.5 Hz, 1C), 131.5 (d, J = 2.5 Hz, 1C), 131.1 (d, J = 9.0 Hz, 1C), 129.7, 128.8 (d, J = 12.5 Hz, 1C), 128.2 (d, J = 12.5 Hz, 1C), 126.5, 126.3, 122.7, 112.9 (d, J = 20.0 Hz, 1C), 110.6 (d, J = 17.5 Hz, 1C), 21.4 (d, ... | null | [(152.2, 'd', 15.0), (151.0, None, None), (150.2, None, None), (141.8, None, None), (136.2, None, None), (135.4, None, None), (131.8, 'd', 2.5), (131.7, 'd', 2.5), (131.5, 'd', 2.5), (131.1, 'd', 9.0), (129.7, None, None), (128.8, 'd', 12.5), (128.2, 'd', 12.5), (126.5, None, None), (126.3, None, None), (122.7, None, N... | 27 | 19 | 19 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)(c2ccccc2)=O)c2ccccc2c2cc(F)c(F)cc12 | 12 | 12 | [0.15050707 0.61484381 0.26594183 0.68828128] | [0.14802163 0.73398443 0.84836274 0.91250001] | 19F NMR | 470 MHz | CDCl3 | -133.96,-136.14 | null | [(-133.96, None, None), (-136.14, None, None)] | 2 | 2 | 2 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)(c2ccccc2)=O)c2ccccc2c2cc(F)c(F)cc12 | 12 | 12 | [0.15050707 0.61484381 0.26594183 0.68828128] | [0.14802163 0.73398443 0.84836274 0.91250001] | 31P NMR | 202 MHz | CDCl3 | 30.24 | null | [(30.24, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(C2C(=C(C)C)c3ccccc3-c3ccccc32)=O)cc1 | 13 | 13 | [0.15105939 0.59375004 0.24661065 0.65312503] | [0.14912627 0.66796882 0.75115454 0.68203126] | 1H NMR | 400 MHz | CDCl3 | 7.61-7.57 (m, 3H), 7.42 (t, J = 8.0 Hz, 1H), 7.32-7.22 (m, 8H), 7.20-7.11 (m, 5H), 7.01 (t, J = 8.0 Hz, 1H), 4.95 (d, J = 20.0 Hz, 1H), 1.94 (d, J = 8.0 Hz, 3H), 1.75 (d, J = 4.0 Hz, 3H) | null | [('m', [], '3H', 7.61, 7.57), ('t', ['8.0Hz'], '1H', 7.42, 7.42), ('m', [], '8H', 7.32, 7.22), ('m', [], '5H', 7.2, 7.11), ('t', ['8.0Hz'], '1H', 7.01, 7.01), ('d', ['20.0Hz'], '1H', 4.95, 4.95), ('d', ['8.0Hz'], '3H', 1.94, 1.94), ('d', ['4.0Hz'], '3H', 1.75, 1.75)] | 25 | 13 | 25 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(C2C(=C(C)C)c3ccccc3-c3ccccc32)=O)cc1 | 13 | 13 | [0.15105939 0.59375004 0.24661065 0.65312503] | [0.14912627 0.66796882 0.75115454 0.68203126] | 13C NMR | 100 MHz | CDCl3 | 135.6 (d, J = 4.0 Hz, 1C), 134.9 (d, J = 2.0 Hz, 1C), 133.9 (d, J = 3.0 Hz, 1C), 133.2 (d, J = 12.0 Hz, 1C), 132.1 (q, J = 9.0 Hz, 1C), 131.4 (d, J = 3.0 Hz, 1C), 131.1 (d, J = 9.0 Hz, 1C), 129.7 (d, J = 5.0 Hz, 1C), 129.6 (d, J = 1.0 Hz, 1C), 128.8, 127.8 (d, J = 3.0 Hz, 1C), 127.6 (d, J = 12.0 Hz, 1C), 127.5, 127.2 (... | null | [(135.6, 'd', 4.0), (134.9, 'd', 2.0), (133.9, 'd', 3.0), (133.2, 'd', 12.0), (132.1, 'q', 9.0), (131.4, 'd', 3.0), (131.1, 'd', 9.0), (129.7, 'd', 5.0), (129.6, 'd', 1.0), (128.8, None, None), (127.8, 'd', 3.0), (127.6, 'd', 12.0), (127.5, None, None), (127.2, 'd', 3.0), (126.6, None, None), (124.3, 'd', 7.0), (123.7,... | 29 | 20 | 21 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(C2C(=C(C)C)c3ccccc3-c3ccccc32)=O)cc1 | 13 | 13 | [0.15105939 0.59375004 0.24661065 0.65312503] | [0.14912627 0.66796882 0.75115454 0.68203126] | 31P NMR | 162 MHz | CDCl3 | 27.79 | null | [(27.79, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(=O)/C=C(\C2=CCCCC2)c2ccccc2)cc1 | 14 | 14 | [0.15078323 0.17177736 0.24578219 0.23984377] | [0.1474693 0.27968751 0.84891508 0.51250003] | 1H NMR | 400 MHz | CDCl3 | 7.87-7.82 (m, 4H), 7.47-7.39 (m, 8H), 7.36-7.34 (m, 3H), 6.39 (d, J = 20.0 Hz, 1H), 6.30 (s, 1H), 1.92 (d, J = 4.0 Hz, 2H), 1.50 (s, 2H), 1.18-1.13 (m, 2H), 1.08-1.04 (m, 2H) | null | [('m', [], '4H', 7.87, 7.82), ('m', [], '8H', 7.47, 7.39), ('m', [], '3H', 7.36, 7.34), ('d', ['20.0Hz'], '1H', 6.39, 6.39), ('s', [], '1H', 6.3, 6.3), ('d', ['4.0Hz'], '2H', 1.92, 1.92), ('s', [], '2H', 1.5, 1.5), ('m', [], '2H', 1.18, 1.13), ('m', [], '2H', 1.08, 1.04)] | 25 | 12 | 25 |
10.1039_d4cc03507k | c1ccc(P(c2ccccc2)(=O)/C=C(\C2=CCCCC2)c2ccccc2)cc1 | 14 | 14 | [0.15078323 0.17177736 0.24578219 0.23984377] | [0.1474693 0.27968751 0.84891508 0.51250003] | 31P NMR | 162 MHz | CDCl3 | 18.16 | null | [(18.16, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | O=P(C1C=CC=CC=1)(C1C=CC=CC=1)CC1C2C(=CC=CC=2)C2C(=CC=CC=2)C=1 | 14 | 14 | [0.15050707 0.52890627 0.25434313 0.58828126] | [0.14691699 0.63203129 0.84836274 0.89296876] | 1H NMR | 400 MHz | CDCl3 | 8.66 (d, J = 8.0 Hz, 1H), 8.61 (d, J = 8.0 Hz, 1H), 8.01 (d, J = 8.0 Hz, 1H), 7.75-7.71 (m, 4H), 7.65 (d, J = 8.0 Hz, 1H), 7.59 (t, J = 8.0 Hz, 2H), 7.53-7.46 (m, 5H), 7.41-7.36 (m, 4H), 4.14 (d, J = 16.0 Hz, 2H) | null | [('d', ['8.0Hz'], '1H', 8.66, 8.66), ('d', ['8.0Hz'], '1H', 8.61, 8.61), ('d', ['8.0Hz'], '1H', 8.01, 8.01), ('m', [], '4H', 7.75, 7.71), ('d', ['8.0Hz'], '1H', 7.65, 7.65), ('t', ['8.0Hz'], '2H', 7.59, 7.59), ('m', [], '5H', 7.53, 7.46), ('m', [], '4H', 7.41, 7.36), ('d', ['16.0Hz'], '2H', 4.14, 4.14)] | 21 | 13 | 21 |
10.1039_d4cc03507k | O=P(C1C=CC=CC=1)(C1C=CC=CC=1)CC1C2C(=CC=CC=2)C2C(=CC=CC=2)C=1 | 14 | 14 | [0.15050707 0.52890627 0.25434313 0.58828126] | [0.14691699 0.63203129 0.84836274 0.89296876] | 13C NMR | 100 MHz | CDCl3 | 132.9, 131.9, 131.7 (d, J = 2.0 Hz, 1C), 131.2, 131.2 (d, J = 2.0 Hz, 1C), 131.1, 130.5 (d, J = 1.0 Hz, 1C), 129.8 (d, J = 2.0 Hz, 1C), 129.4 (d, J = 7.0 Hz, 1C), 128.4 (d, J = 12.0 Hz, 1C), 128.2 (d, J = 1.0 Hz, 1C), 126.5, 126.4, 126.3 (d, J = 8.0 Hz, 1C), 126.2, 125.0, 122.8, 122.3 (d, J = 1.0 Hz, 1C), 35.1 (d, J = ... | null | [(132.9, None, None), (131.9, None, None), (131.7, 'd', 2.0), (131.2, None, None), (131.2, 'd', 2.0), (131.1, None, None), (130.5, 'd', 1.0), (129.8, 'd', 2.0), (129.4, 'd', 7.0), (128.4, 'd', 12.0), (128.2, 'd', 1.0), (126.5, None, None), (126.4, None, None), (126.3, 'd', 8.0), (126.2, None, None), (125.0, None, None)... | 27 | 19 | 19 |
10.1039_d4cc03507k | O=P(C1C=CC=CC=1)(C1C=CC=CC=1)CC1C2C(=CC=CC=2)C2C(=CC=CC=2)C=1 | 14 | 14 | [0.15050707 0.52890627 0.25434313 0.58828126] | [0.14691699 0.63203129 0.84836274 0.89296876] | 31P NMR | 162 MHz | CDCl3 | 29.53 | null | [(29.53, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cccc2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.14995474 0.35000001 0.28002599 0.39609377] | [0.14760739 0.40859376 0.68432387 0.44921879] | 1H NMR | 400 MHz | CDCl3 | 8.03 (t, J = 8.0 Hz, 1H), 7.81 (t, J = 8.0 Hz, 1H), 7.59 (t, J = 8.0 Hz, 1H), 7.55-7.47 (m, 3H), 7.40 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 7.26 (d, J = 8.0 Hz, 2H), 3.24-3.11 (m, 2H), 2.17 (s, 3H), 1.32 (dd, J1 = 12.0 Hz, J2 = 4.0 Hz, 6H), 0.97 (dd, J1 = 12.0 Hz, J2 = 4.0 Hz, 6H) | null | [('t', ['8.0Hz'], '1H', 8.03, 8.03), ('t', ['8.0Hz'], '1H', 7.81, 7.81), ('t', ['8.0Hz'], '1H', 7.59, 7.59), ('m', [], '3H', 7.55, 7.47), ('dd', "['8.0Hz', '4.0Hz']", '1H', 7.4, 7.4), ('d', ['8.0Hz'], '2H', 7.26, 7.26), ('m', [], '2H', 3.24, 3.11), ('s', [], '3H', 2.17, 2.17), ('dd', "['12.0Hz', '4.0Hz']", '6H', 1.32, ... | 26 | 10 | 26 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cccc2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.14995474 0.35000001 0.28002599 0.39609377] | [0.14760739 0.40859376 0.68432387 0.44921879] | 19F NMR | 376 MHz | CDCl3 | -78.23 | null | [(-78.23, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cccc2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.14995474 0.35000001 0.28002599 0.39609377] | [0.14760739 0.40859376 0.68432387 0.44921879] | 31P NMR | 162 MHz | CDCl3 | 11.88 | null | [(11.88, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc(C)c(C)c2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.1488501 0.76640628 0.29549095 0.81250007] | [0.14912627 0.82656251 0.7246432 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 7.74 (d, J = 12.0 Hz, 1H), 7.55-7.47 (m, 3H), 7.25 (d, J = 8.0 Hz, 2H), 7.17 (d, J = 4.0 Hz, 1H), 3.22-3.09 (m, 2H), 2.40 (s, 3H), 2.39 (s, 3H), 2.14 (s, 3H), 1.32 (dd, J1 = 20.0 Hz, J2 = 8.0 Hz, 6H), 0.97 (dd, J1 = 20.0 Hz, J2 = 8.0 Hz, 6H) | null | [('d', ['12.0Hz'], '1H', 7.74, 7.74), ('m', [], '3H', 7.55, 7.47), ('d', ['8.0Hz'], '2H', 7.25, 7.25), ('d', ['4.0Hz'], '1H', 7.17, 7.17), ('m', [], '2H', 3.22, 3.09), ('s', [], '3H', 2.4, 2.4), ('s', [], '3H', 2.39, 2.39), ('s', [], '3H', 2.14, 2.14), ('dd', "['20.0Hz', '8.0Hz']", '6H', 1.32, 1.32), ('dd', "['20.0Hz',... | 30 | 10 | 30 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc(C)c(C)c2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.1488501 0.76640628 0.29549095 0.81250007] | [0.14912627 0.82656251 0.7246432 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 167.6, 154.2, 147.3, 137.3 (d, J = 11.0 Hz, 1C), 131.3 (d, J = 5.0 Hz, 1C), 130.6 (d, J = 6.0 Hz, 1C), 130.3 (d, J = 3.0 Hz, 1C), 130.1 (d, J = 1.0 Hz, 1C), 129.9 (d, J = 2.0 Hz, 1C), 122.5, 119.5 (d, J = 6.0 Hz, 1C), 92.0 (d, J = 80.0 Hz, 1C), 88.1 (d, J = 76.0 Hz, 1C), 23.2 (d, J = 48.0 Hz, 1C), 20.5, 19.0, 15.5 (d, ... | null | [(167.6, None, None), (154.2, None, None), (147.3, None, None), (137.3, 'd', 11.0), (131.3, 'd', 5.0), (130.6, 'd', 6.0), (130.3, 'd', 3.0), (130.1, 'd', 1.0), (129.9, 'd', 2.0), (122.5, None, None), (119.5, 'd', 6.0), (92.0, 'd', 80.0), (88.1, 'd', 76.0), (23.2, 'd', 48.0), (20.5, None, None), (19.0, None, None), (15.... | 24 | 18 | 18 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc(C)c(C)c2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.1488501 0.76640628 0.29549095 0.81250007] | [0.14912627 0.82656251 0.7246432 0.86718757] | 19F NMR | 376 MHz | CDCl3 | -78.21 | null | [(-78.21, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc(C)c(C)c2.O=S(=O)(C(F)(F)F)[O-] | 15 | 15 | [0.1488501 0.76640628 0.29549095 0.81250007] | [0.14912627 0.82656251 0.7246432 0.86718757] | 31P NMR | 162 MHz | CDCl3 | 11.61 | null | [(11.61, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc1ccccc1c2.O=S(=O)(C(F)(F)F)[O-] | 16 | 16 | [0.14967859 0.36796878 0.31040356 0.41406254] | [0.1474693 0.42734377 0.7274048 0.46796879] | 1H NMR | 400 MHz | CDCl3 | 8.97 (d, J = 12.0 Hz, 1H), 8.39 (d, J = 8.0 Hz, 1H), 7.89 (d, J = 8.0 Hz, 1H), 7.81 (d, J = 4.0 Hz, 1H), 7.71 (t, J = 8.0 Hz, 1H), 7.61 (t, J = 8.0 Hz, 1H), 7.57-7.50 (m, 3H), 7.29 (d, J = 8.0 Hz, 2H), 3.44-3.35 (m, 2H), 2.22 (s, 3H), 1.37 (dd, J1 = 20.0 Hz, J2 = 8.0 Hz, 6H), 1.00 (dd, J1 = 20.0 Hz, J2 = 8.0 Hz, 6H) | null | [('d', ['12.0Hz'], '1H', 8.97, 8.97), ('d', ['8.0Hz'], '1H', 8.39, 8.39), ('d', ['8.0Hz'], '1H', 7.89, 7.89), ('d', ['4.0Hz'], '1H', 7.81, 7.81), ('t', ['8.0Hz'], '1H', 7.71, 7.71), ('t', ['8.0Hz'], '1H', 7.61, 7.61), ('m', [], '3H', 7.57, 7.5), ('d', ['8.0Hz'], '2H', 7.29, 7.29), ('m', [], '2H', 3.44, 3.35), ('s', [],... | 28 | 12 | 28 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc1ccccc1c2.O=S(=O)(C(F)(F)F)[O-] | 16 | 16 | [0.14967859 0.36796878 0.31040356 0.41406254] | [0.1474693 0.42734377 0.7274048 0.46796879] | 19F NMR | 376 MHz | CDCl3 | -78.21 | null | [(-78.21, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03507k | CC(C)[P+]1(C(C)C)C(c2ccccc2)=C(C)Oc2c1cc1ccccc1c2.O=S(=O)(C(F)(F)F)[O-] | 16 | 16 | [0.14967859 0.36796878 0.31040356 0.41406254] | [0.1474693 0.42734377 0.7274048 0.46796879] | 31P NMR | 162 MHz | CDCl3 | 12.38 | null | [(12.38, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | C1CCC([P+]2(C3CCCCC3)C(c3ccccc3)=C(C)Oc3c2cccc3)CC1.O=S(=O)(C(F)(F)F)[O-] | 16 | 16 | [0.14995474 0.81328128 0.27864519 0.86015628] | [0.1474693 0.87187503 0.69371329 0.91250001] | 1H NMR | 400 MHz | CDCl3 | 8.06 (t, J = 8.0 Hz, 1H), 7.79 (t, J = 8.0 Hz, 1H), 7.61 (t, J = 8.0 Hz, 1H), 7.56-7.49 (m, 3H), 7.38 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 7.21 (d, J = 8.0 Hz, 2H), 2.77 (q, J = 8.0 Hz, 2H), 2.15 (s, 3H), 1.85-1.65 (m, 10H), 1.44-1.36 (m, 6H), 1.00-0.90 (m, 2H), 0.61-0.52 (m, 2H) | null | [('t', ['8.0Hz'], '1H', 8.06, 8.06), ('t', ['8.0Hz'], '1H', 7.79, 7.79), ('t', ['8.0Hz'], '1H', 7.61, 7.61), ('m', [], '3H', 7.56, 7.49), ('dd', "['8.0Hz', '4.0Hz']", '1H', 7.38, 7.38), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('q', ['8.0Hz'], '2H', 2.77, 2.77), ('s', [], '3H', 2.15, 2.15), ('m', [], '10H', 1.85, 1.65), ('m... | 34 | 12 | 34 |
10.1039_d4cc03507k | C1CCC([P+]2(C3CCCCC3)C(c3ccccc3)=C(C)Oc3c2cccc3)CC1.O=S(=O)(C(F)(F)F)[O-] | 16 | 16 | [0.14995474 0.81328128 0.27864519 0.86015628] | [0.1474693 0.87187503 0.69371329 0.91250001] | 19F NMR | 376 MHz | CDCl3 | -78.12 | null | [(-78.12, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03507k | C1CCC([P+]2(C3CCCCC3)C(c3ccccc3)=C(C)Oc3c2cccc3)CC1.O=S(=O)(C(F)(F)F)[O-] | 16 | 16 | [0.14995474 0.81328128 0.27864519 0.86015628] | [0.1474693 0.87187503 0.69371329 0.91250001] | 31P NMR | 162 MHz | CDCl3 | 4.34 | null | [(4.34, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | C1CCC([P+]2(C3CCCCC3)C(c3ccccc3)=C(C)Oc3c2cc(C)c(C)c3)CC1.O=S(=O)(C(F)(F)F)[O-] | 17 | 17 | [0.14857395 0.39648441 0.29549095 0.44257813] | [0.14802163 0.45507816 0.73568959 0.49648439] | 1H NMR | 400 MHz | CDCl3 | 7.73 (d, J = 12.0 Hz, 1H), 7.55-7.50 (m, 3H), 7.21 (d, J = 8.0 Hz, 2H), 7.16 (d, J = 4.0 Hz, 1H), 2.79-2.71 (m, 2H), 2.42 (s, 3H), 2.38 (s, 3H), 2.12 (s, 3H), 1.87-1.85 (m, 4H), 1.70-1.67 (m, 6H), 1.48-1.35 (m, 6H), 1.03-0.94 (m, 2H), 0.63-0.57 (m, 2H) | null | [('d', ['12.0Hz'], '1H', 7.73, 7.73), ('m', [], '3H', 7.55, 7.5), ('d', ['8.0Hz'], '2H', 7.21, 7.21), ('d', ['4.0Hz'], '1H', 7.16, 7.16), ('m', [], '2H', 2.79, 2.71), ('s', [], '3H', 2.42, 2.42), ('s', [], '3H', 2.38, 2.38), ('s', [], '3H', 2.12, 2.12), ('m', [], '4H', 1.87, 1.85), ('m', [], '6H', 1.7, 1.67), ('m', [],... | 38 | 12 | 38 |
10.1039_d4cc03507k | C1CCC([P+]2(C3CCCCC3)C(c3ccccc3)=C(C)Oc3c2cc(C)c(C)c3)CC1.O=S(=O)(C(F)(F)F)[O-] | 17 | 17 | [0.14857395 0.39648441 0.29549095 0.44257813] | [0.14802163 0.45507816 0.73568959 0.49648439] | 19F NMR | 376 MHz | CDCl3 | -78.16 | null | [(-78.16, None, None)] | 3 | 1 | 1 |
10.1039_d4cc03507k | C1CCC([P+]2(C3CCCCC3)C(c3ccccc3)=C(C)Oc3c2cc(C)c(C)c3)CC1.O=S(=O)(C(F)(F)F)[O-] | 17 | 17 | [0.14857395 0.39648441 0.29549095 0.44257813] | [0.14802163 0.45507816 0.73568959 0.49648439] | 31P NMR | 162 MHz | CDCl3 | 4.15 | null | [(4.15, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.15078323 0.58515629 0.24550602 0.64375004] | [0.14802163 0.68671879 0.84946742 0.89453132] | 1H NMR | 400 MHz | CDCl3 | 8.80 (d, J = 8.0 Hz, 1H), 8.74 (d, J = 8.0 Hz, 1H), 8.45 (dd, J1 = 8.0 Hz, J2 = 4.0 Hz, 1H), 8.25 (d, J = 8.0 Hz, 1H), 7.77 (t, J = 8.0 Hz, 1H), 7.70 (t, J = 8.0 Hz, 1H), 7.55 (d, J = 8.0 Hz, 1H), 7.50 (t, J = 8.0 Hz, 4H), 7.31 (q, J = 8.0 Hz, 7H), 3.04 (s, 3H) | null | [('d', ['8.0Hz'], '1H', 8.8, 8.8), ('d', ['8.0Hz'], '1H', 8.74, 8.74), ('dd', "['8.0Hz', '4.0Hz']", '1H', 8.45, 8.45), ('d', ['8.0Hz'], '1H', 8.25, 8.25), ('t', ['8.0Hz'], '1H', 7.77, 7.77), ('t', ['8.0Hz'], '1H', 7.7, 7.7), ('d', ['8.0Hz'], '1H', 7.55, 7.55), ('t', ['8.0Hz'], '4H', 7.5, 7.5), ('q', ['8.0Hz'], '7H', 7.... | 21 | 12 | 21 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.15078323 0.58515629 0.24550602 0.64375004] | [0.14802163 0.68671879 0.84946742 0.89453132] | 13C NMR | 100 MHz | CDCl3 | 144.1 (d, J = 20.0 Hz, 1C), 136.7 (d, J = 15.0 Hz, 1C), 133.4 (d, J = 10.0 Hz, 1C), 131.9 (d, J = 5.0 Hz, 1C), 131.5, 131.4, 131.2, 130.1 (d, J = 3.0 Hz, 1C), 129.6 (d, J = 18.0 Hz, 1C), 129.0 (d, J = 17.0 Hz, 1C), 128.4 (d, J = 5.0 Hz, 1C), 127.7, 127.4, 126.8, 126.0, 125.7 (d, J = 2.0 Hz, 1C), 125.7, 122.7 (d, J = 19... | null | [(144.1, 'd', 20.0), (136.7, 'd', 15.0), (133.4, 'd', 10.0), (131.9, 'd', 5.0), (131.5, None, None), (131.4, None, None), (131.2, None, None), (130.1, 'd', 3.0), (129.6, 'd', 18.0), (129.0, 'd', 17.0), (128.4, 'd', 5.0), (127.7, None, None), (127.4, None, None), (126.8, None, None), (126.0, None, None), (125.7, 'd', 2.... | 27 | 19 | 19 |
10.1039_d4cc03507k | Cc1c(P(c2ccccc2)c2ccccc2)c2ccccc2c2ccccc12 | 18 | 18 | [0.15078323 0.58515629 0.24550602 0.64375004] | [0.14802163 0.68671879 0.84946742 0.89453132] | 31P NMR | 162 MHz | CDCl3 | -17.58 | null | [(-17.58, None, None)] | 1 | 1 | 1 |
10.1039_d4cc03507k | CCOC(=O)CC(c1c(C)c2ccccc2c2ccccc12)P(c1ccccc1)(c1ccccc1)=O | 19 | 19 | [0.15078323 0.43007814 0.26400872 0.50195316] | [0.1474693 0.54843752 0.84891508 0.86718757] | 1H NMR | 400 MHz | CDCl3 | 8.60-8.52 (m, 3H), 8.07 (d, J = 12.0 Hz, 1H), 7.82 (dd, J1 = 12.0 Hz, J2 = 8.0 Hz, 2H), 7.65 (t, J = 8.0 Hz, 1H), 7.56 (t, J = 8.0 Hz, 1H), 7.52-7.39 (m, 5H), 7.09 (d, J = 4.0 Hz, 2H), 6.82 (d, J = 8.0 Hz, 3H), 4.78-4.72 (m, 1H), 4.07-3.99 (m, 2H), 3.56-3.50 (m, 1H), 3.49-3.35 (m, 1H), 2.91 (s, 3H), 1.09 (t, J = 8.0 Hz... | null | [('m', [], '3H', 8.6, 8.52), ('d', ['12.0Hz'], '1H', 8.07, 8.07), ('dd', "['12.0Hz', '8.0Hz']", '2H', 7.82, 7.82), ('t', ['8.0Hz'], '1H', 7.65, 7.65), ('t', ['8.0Hz'], '1H', 7.56, 7.56), ('m', [], '5H', 7.52, 7.39), ('d', ['4.0Hz'], '2H', 7.09, 7.09), ('d', ['8.0Hz'], '3H', 6.82, 6.82), ('m', [], '1H', 4.78, 4.72), ('m... | 29 | 16 | 29 |
10.1039_d4cc03507k | CCOC(=O)CC(c1c(C)c2ccccc2c2ccccc12)P(c1ccccc1)(c1ccccc1)=O | 19 | 19 | [0.15078323 0.43007814 0.26400872 0.50195316] | [0.1474693 0.54843752 0.84891508 0.86718757] | 13C NMR | 100 MHz | CDCl3 | 171.8 (d, J = 16.0 Hz, 1C), 144.1 (d, J = 9.0 Hz, 1C), 137.1, 136.0 (d, J = 5.0 Hz, 1C), 131.6, 131.4-131.3 (m, 1C), 130.3 (d, J = 9.0 Hz, 1C), 129.2 (d, J = 9.0 Hz, 1C), 128.9 (d, J = 11.0 Hz, 1C), 128.7 (d, J = 6.0 Hz, 1C), 128.3, 127.6 (d, J = 2.0 Hz, 1C), 127.1 (d, J = 5.0 Hz, 1C), 126.9 (d, J = 2.0 Hz, 1C), 126.8,... | null | [(171.8, 'd', 16.0), (144.1, 'd', 9.0), (137.1, None, None), (136.0, 'd', 5.0), (131.6, None, None), ([131.4, 131.3], 'm', None), (130.3, 'd', 9.0), (129.2, 'd', 9.0), (128.9, 'd', 11.0), (128.7, 'd', 6.0), (128.3, None, None), (127.6, 'd', 2.0), (127.1, 'd', 5.0), (126.9, 'd', 2.0), (126.8, None, None), (125.8, 'd', 1... | 32 | 24 | 24 |
10.1039_d4cc03507k | CCOC(=O)CC(c1c(C)c2ccccc2c2ccccc12)P(c1ccccc1)(c1ccccc1)=O | 19 | 19 | [0.15078323 0.43007814 0.26400872 0.50195316] | [0.1474693 0.54843752 0.84891508 0.86718757] | 31P NMR | 162 MHz | CDCl3 | 40.91 | null | [(40.91, None, None)] | 1 | 1 | 1 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccccc1)N(Cc1ccccc1)C(C)=O | 2 | 2 | [0.15078323 0.12343751 0.26842729 0.19648438] | [0.1474693 0.21445313 0.85001971 0.3933594 ] | 1H NMR | 400 MHz | CDCl3 | 7.57-7.43 (m, 5H), 7.36-7.23 (m, 3H), 7.20-7.12 (m, 2H), 6.21 (s, 1H), 4.62 (s, 2H), 2.67 (s, 3H), 2.20 (s, 3H) | null | [('m', [], '5H', 7.57, 7.43), ('m', [], '3H', 7.36, 7.23), ('m', [], '2H', 7.2, 7.12), ('s', [], '1H', 6.21, 6.21), ('s', [], '2H', 4.62, 4.62), ('s', [], '3H', 2.67, 2.67), ('s', [], '3H', 2.2, 2.2)] | 19 | 10 | 19 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccccc1)N(Cc1ccccc1)C(C)=O | 2 | 2 | [0.15078323 0.12343751 0.26842729 0.19648438] | [0.1474693 0.21445313 0.85001971 0.3933594 ] | 13C NMR | 100 MHz | CDCl3 | 170.2, 151.9, 136.2, 132.1, 131.7, 129.8, 128.74, 128.70, 128.4, 127.9, 127.5, 50.5, 43.2, 23.2 | null | [(170.2, None, None), (151.9, None, None), (136.2, None, None), (132.1, None, None), (131.7, None, None), (129.8, None, None), (128.74, None, None), (128.7, None, None), (128.4, None, None), (127.9, None, None), (127.5, None, None), (50.5, None, None), (43.2, None, None), (23.2, None, None)] | 18 | 14 | 14 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1C)N(Cc1ccccc1)C(C)=O)(C)(=O)=O | 2 | 2 | [0.15409714 0.43867188 0.26566569 0.51132815] | [0.14691699 0.52890627 0.84836274 0.71015629] | 1H NMR | 400 MHz | CDCl3 | 7.39 (td, J = 7.5, 1.6 Hz, 1H), 7.35-7.17 (m, 6H), 7.09-7.02 (m, 2H), 6.49 (s, 1H), 4.55 (s, 2H), 2.70 (s, 3H), 2.34 (s, 3H), 2.25 (s, 3H) | null | [('td', ['7.5Hz', '1.6Hz'], '1H', 7.39, 7.39), ('m', [], '6H', 7.35, 7.17), ('m', [], '2H', 7.09, 7.02), ('s', [], '1H', 6.49, 6.49), ('s', [], '2H', 4.55, 4.55), ('s', [], '3H', 2.7, 2.7), ('s', [], '3H', 2.34, 2.34), ('s', [], '3H', 2.25, 2.25)] | 21 | 12 | 21 |
10.1039_d4cc02865a | S(/C=C(\c1ccccc1C)N(Cc1ccccc1)C(C)=O)(C)(=O)=O | 2 | 2 | [0.15409714 0.43867188 0.26566569 0.51132815] | [0.14691699 0.52890627 0.84836274 0.71015629] | 13C NMR | 100 MHz | CDCl3 | 170.8, 152.2, 137.0, 136.4, 131.3, 131.2, 130.9, 130.8, 128.7, 127.6, 127.0, 125.7, 125.3, 50.1, 43.8, 23.7, 19.7 | null | [(170.8, None, None), (152.2, None, None), (137.0, None, None), (136.4, None, None), (131.3, None, None), (131.2, None, None), (130.9, None, None), (130.8, None, None), (128.7, None, None), (127.6, None, None), (127.0, None, None), (125.7, None, None), (125.3, None, None), (50.1, None, None), (43.8, None, None), (23.7,... | 19 | 17 | 17 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(C)=O | 2 | 2 | [0.15133554 0.74687503 0.28113062 0.81406256] | [0.14802163 0.82578131 0.84836274 0.89609381] | 1H NMR | 400 MHz | CDCl3 | 7.69 (d, J = 8.3 Hz, 2H), 7.65-7.60 (m, 2H), 7.57 (d, J = 8.2 Hz, 2H), 7.47 (t, J = 7.4 Hz, 2H), 7.43-7.37 (m, 1H), 7.36-7.24 (m, 3H), 7.23-7.16 (m, 2H), 6.21 (s, 1H), 4.67 (s, 2H), 2.72 (s, 3H), 2.22 (s, 3H) | null | [('d', ['8.3Hz'], '2H', 7.69, 7.69), ('m', [], '2H', 7.65, 7.6), ('d', ['8.2Hz'], '2H', 7.57, 7.57), ('t', ['7.4Hz'], '2H', 7.47, 7.47), ('m', [], '1H', 7.43, 7.37), ('m', [], '3H', 7.36, 7.24), ('m', [], '2H', 7.23, 7.16), ('s', [], '1H', 6.21, 6.21), ('s', [], '2H', 4.67, 4.67), ('s', [], '3H', 2.72, 2.72), ('s', [],... | 23 | 12 | 23 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc(-c2ccccc2)cc1)N(Cc1ccccc1)C(C)=O | 2 | 2 | [0.15133554 0.74687503 0.28113062 0.81406256] | [0.14802163 0.82578131 0.84836274 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 170.3, 151.7, 144.5, 139.5, 136.4, 130.9, 130.5, 129.0, 128.8, 128.6, 128.3, 128.0, 127.5, 127.4, 127.2, 50.7, 43.4, 23.3 | null | [(170.3, None, None), (151.7, None, None), (144.5, None, None), (139.5, None, None), (136.4, None, None), (130.9, None, None), (130.5, None, None), (129.0, None, None), (128.8, None, None), (128.6, None, None), (128.3, None, None), (128.0, None, None), (127.5, None, None), (127.4, None, None), (127.2, None, None), (50.... | 24 | 18 | 18 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(C)=O | 4 | 4 | [0.15078323 0.31093751 0.2874823 0.37968753] | [0.14857395 0.39218752 0.84946742 0.59921877] | 1H NMR | 400 MHz | CDCl3 | 7.70 (d, J = 8.1 Hz, 2H), 7.57 (d, J = 8.0 Hz, 2H), 7.37-7.27 (m, 3H), 7.18-7.11 (m, 2H), 6.31 (s, 1H), 4.61 (s, 2H), 2.77 (s, 3H), 2.24 (s, 3H) | null | [('d', ['8.1Hz'], '2H', 7.7, 7.7), ('d', ['8.0Hz'], '2H', 7.57, 7.57), ('m', [], '3H', 7.37, 7.27), ('m', [], '2H', 7.18, 7.11), ('s', [], '1H', 6.31, 6.31), ('s', [], '2H', 4.61, 4.61), ('s', [], '3H', 2.77, 2.77), ('s', [], '3H', 2.24, 2.24)] | 18 | 9 | 18 |
10.1039_d4cc02865a | CS(=O)(=O)C=C(c1ccc(C(F)(F)F)cc1)N(Cc1ccccc1)C(C)=O | 4 | 4 | [0.15078323 0.31093751 0.2874823 0.37968753] | [0.14857395 0.39218752 0.84946742 0.59921877] | 13C NMR | 100 MHz | CDCl3 | 170.1, 150.5, 135.9, 135.7, 133.1 (q, J = 33.0 Hz), 130.2, 128.9, 128.22, 128.18, 128.1, 125.5 (q, J = 3.7 Hz), 123.43 (q, J = 271.3 Hz), 50.7, 43.6, 23.2 | null | [(170.1, None, None), (150.5, None, None), (135.9, None, None), (135.7, None, None), (133.1, 'q', 33.0), (130.2, None, None), (128.9, None, None), (128.22, None, None), (128.18, None, None), (128.1, None, None), (125.5, 'q', 3.7), (123.43, 'q', 271.3), (50.7, None, None), (43.6, None, None), (23.2, None, None)] | 19 | 15 | 15 |
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