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.7b02132 | COc1cccc(OC)c1-c1ccc2c(n1)CCNC2 | 13 | 13 | [0.1511489 0.34765629 0.27575828 0.40156251] | [0.19411765 0.35000002 0.84724267 0.42656253] | 13C NMR | 101 MHz | CDCl3 | 158.1 (C), 154.5 (C), 152.2 (C), 133.7 (CH), 129.4 (CH), 123.3 (CH), 119.2 (C), 104.2 (CH), 55.9 (CH3), 47.7 (CH2), 44.1 (CH2), 32.7 (CH2) | null | [(158.1, None, None), (154.5, None, None), (152.2, None, None), (133.7, None, None), (129.4, None, None), (123.3, None, None), (119.2, None, None), (104.2, None, None), (55.9, None, None), (47.7, None, None), (44.1, None, None), (32.7, None, None)] | 16 | 13 | 12 |
10.1021_acs.orglett.7b02132 | Fc1ccc(-c2ccc3c(n2)CCNC3)cc1 | 13 | 13 | [0.15215993 0.59023439 0.29471508 0.64414065] | [0.14862133 0.67851566 0.84724267 0.77929695] | 1H NMR | 400 MHz | CDCl3 | 7.97-7.90 (m, 2H), 7.44 (d, J = 8.0 Hz, 1H), 7.37 (d, J = 8.0 Hz, 1H), 7.17-7.08 (m, 2H), 4.05 (s, 2H), 3.26 (t, J = 6.0 Hz, 2H), 3.01 (t, J = 6.0 Hz, 2H) | null | [('m', [], '2H', 7.97, 7.9), ('d', ['8.0Hz'], '1H', 7.44, 7.44), ('d', ['8.0Hz'], '1H', 7.37, 7.37), ('m', [], '2H', 7.17, 7.08), ('s', [], '2H', 4.05, 4.05), ('t', ['6.0Hz'], '2H', 3.26, 3.26), ('t', ['6.0Hz'], '2H', 3.01, 3.01)] | 13 | 8 | 12 |
10.1021_acs.orglett.7b02132 | FC(F)(F)c1ccc(-c2ccc3c(n2)CCNC3)cc1 | 13 | 13 | [0.15039064 0.83203133 0.308364 0.88828131] | [0.1678309 0.83437502 0.84724267 0.91250002] | 1H NMR | 400 MHz | CDCl3 | 8.07 (d, J = 8.1 Hz, 2H), 7.70 (d, J = 8.1 Hz, 2H), 7.53 (d, J = 8.0 Hz, 1H), 7.42 (d, J = 8.0 Hz, 1H), 4.08 (s, 2H), 3.28 (t, J = 6.0 Hz, 2H), 3.05 (t, J = 6.0 Hz, 2H) | null | [('d', ['8.1Hz'], '2H', 8.07, 8.07), ('d', ['8.1Hz'], '2H', 7.7, 7.7), ('d', ['8.0Hz'], '1H', 7.53, 7.53), ('d', ['8.0Hz'], '1H', 7.42, 7.42), ('s', [], '2H', 4.08, 4.08), ('t', ['6.0Hz'], '2H', 3.28, 3.28), ('t', ['6.0Hz'], '2H', 3.05, 3.05)] | 13 | 8 | 12 |
10.1021_acs.orglett.7b02132 | c1csc(-c2ccc3c(n2)CCNC3)c1 | 14 | 14 | [0.15215993 0.26132815 0.27323071 0.30742189] | [0.28485756 0.26250001 0.84724267 0.31875002] | 1H NMR | 400 MHz | CDCl3 | 7.66 (d, J = 7.9 Hz, 1H), 7.60 (dd, J = 7.4, 1.6 Hz, 1H), 7.51 (dd, J = 7.4, 1.6 Hz, 1H), 7.45 (d, J = 7.9 Hz, 1H), 7.22 (t, J = 7.4 Hz, 1H), 4.19 (s, 2H), 3.38 (t, J = 5.9 Hz, 2H), 3.15 (t, J = 5.9 Hz, 2H), 1.95 (bs, 1H) | null | [('d', ['7.9Hz'], '1H', 7.66, 7.66), ('dd', ['7.4Hz', '1.6Hz'], '1H', 7.6, 7.6), ('dd', ['7.4Hz', '1.6Hz'], '1H', 7.51, 7.51), ('d', ['7.9Hz'], '1H', 7.45, 7.45), ('t', ['7.4Hz'], '1H', 7.22, 7.22), ('s', [], '2H', 4.19, 4.19), ('t', ['5.9Hz'], '2H', 3.38, 3.38), ('t', ['5.9Hz'], '2H', 3.15, 3.15), ('brs', [], '1H', 1.... | 12 | 9 | 12 |
10.1021_acs.orglett.7b02132 | c1csc(-c2ccc3c(n2)CCNC3)c1 | 14 | 14 | [0.15215993 0.26132815 0.27323071 0.30742189] | [0.28485756 0.26250001 0.84724267 0.31875002] | 13C NMR | 101 MHz | CDCl3 | 167.0 (C), 164.5 (C), 163.3(C), 154.2 (C), 144.2 (CH), 134.0 (CH), 130.1 (CH), 126.2 (CH), 116.9 (CH), 47.3 (CH2), 44.4 (CH2), 32.4 (CH2) | null | [(167.0, None, None), (164.5, None, None), (163.3, None, None), (154.2, None, None), (144.2, None, None), (134.0, None, None), (130.1, None, None), (126.2, None, None), (116.9, None, None), (47.3, None, None), (44.4, None, None), (32.4, None, None)] | 12 | 12 | 12 |
10.1021_acs.orglett.7b02132 | c1ccc(-c2ccc3c(n2)CCNC3)nc1 | 14 | 14 | [0.15140167 0.52578127 0.27398899 0.57578127] | [0.27702207 0.52656255 0.84825374 0.58281253] | 1H NMR | 400 MHz | CDCl3 | 8.66 (m, 1H), 8.36 (d, J = 7.8 Hz, 1H), 8.14 (d, J = 8.0 Hz, 1H), 7.79 (td, J = 7.8, 1.8 Hz, 1H), 7.45 (d, J = 8.0 Hz, 1H), 7.31-7.26 (m, 1H), 4.09 (s, 2H), 3.29 (t, J = 6.0 Hz, 2H), 3.05 (t, J = 6.0 Hz, 2H) | null | [('m', [], '1H', 8.66, 8.66), ('d', ['7.8Hz'], '1H', 8.36, 8.36), ('d', ['8.0Hz'], '1H', 8.14, 8.14), ('td', ['7.8Hz', '1.8Hz'], '1H', 7.79, 7.79), ('d', ['8.0Hz'], '1H', 7.45, 7.45), ('m', [], '1H', 7.31, 7.26), ('s', [], '2H', 4.09, 4.09), ('t', ['6.0Hz'], '2H', 3.29, 3.29), ('t', ['6.0Hz'], '2H', 3.05, 3.05)] | 13 | 10 | 12 |
10.1021_acs.orglett.7b02132 | c1ccc(-c2ccc3c(n2)CCNC3)nc1 | 14 | 14 | [0.15140167 0.52578127 0.27398899 0.57578127] | [0.27702207 0.52656255 0.84825374 0.58281253] | 13C NMR | 101 MHz | CDCl3 | 156.54 (C), 154.71 (C), 154.27 (C), 149.29 (CH), 136.98 (CH), 134.97 (CH), 131.30 (C), 123.55 (CH), 121.19 (CH), 118.82 (CH), 47.66 (CH2), 44.13 (CH2), 32.93 (CH2) | null | [(156.54, None, None), (154.71, None, None), (154.27, None, None), (149.29, None, None), (136.98, None, None), (134.97, None, None), (131.3, None, None), (123.55, None, None), (121.19, None, None), (118.82, None, None), (47.66, None, None), (44.13, None, None), (32.93, None, None)] | 13 | 13 | 13 |
10.1021_acs.orglett.7b02132 | Cc1cc2c(nc1C)CCNC2 | 14 | 15 | [0.15039064 0.81093752 0.24416361 0.84531256] | [0.14811582 0.08608399 0.84724267 0.1638672 ] | 1H NMR | 400 MHz | CDCl3 | 7.02 (s, 1H), 3.93 (s, 2H), 3.19 (t, J = 6.0 Hz, 2H), 2.86 (t, J = 6.0 Hz, 2H), 2.43 (s, 3H), 2.21 (s, 3H), 1.74 (bs, 1H) | null | [('s', [], '1H', 7.02, 7.02), ('s', [], '2H', 3.93, 3.93), ('t', ['6.0Hz'], '2H', 3.19, 3.19), ('t', ['6.0Hz'], '2H', 2.86, 2.86), ('s', [], '3H', 2.43, 2.43), ('s', [], '3H', 2.21, 2.21), ('brs', [], '1H', 1.74, 1.74)] | 14 | 7 | 14 |
10.1021_acs.orglett.7b02132 | c1ccc(-c2cc3c(nc2-c2ccccc2)CCNC3)cc1 | 15 | 15 | [0.1511489 0.21796876 0.275 0.28906252] | [0.28612134 0.21914064 0.8462317 0.29726564] | 1H NMR | 400 MHz | CDCl3 | 7.38 (s, 1H), 7.34 (dd, J = 6.5, 3.1 Hz, 2H), 7.27-7.23 (m, 6H), 7.16 (dd, J = 6.6, 3.1 Hz, 2H), 4.13 (s, 2H), 3.32 (t, J = 6.0 Hz, 2H), 3.09 (t, J = 6.0 Hz, 2H), 1.89 (bs, 1H) | null | [('s', [], '1H', 7.38, 7.38), ('dd', ['6.5Hz', '3.1Hz'], '2H', 7.34, 7.34), ('m', [], '6H', 7.27, 7.23), ('dd', ['6.6Hz', '3.1Hz'], '2H', 7.16, 7.16), ('s', [], '2H', 4.13, 4.13), ('t', ['6.0Hz'], '2H', 3.32, 3.32), ('t', ['6.0Hz'], '2H', 3.09, 3.09), ('brs', [], '1H', 1.89, 1.89)] | 18 | 11 | 18 |
10.1021_acs.orglett.7b02132 | c1ccc(-c2cc3c(nc2-c2ccccc2)CCNC3)cc1 | 15 | 15 | [0.1511489 0.21796876 0.275 0.28906252] | [0.28612134 0.21914064 0.8462317 0.29726564] | 13C NMR | 101 MHz | CDCl3 | 155.0 (C), 153.9 (C), 140.2 (C), 139.9 (C), 136.2 (CH), 133.6 (C), 129.8 (CH), 129.7 (C), 129.5 (CH), 128.1 (CH), 127.8 (CH), 127.5 (CH), 126.9 (CH), 47.4 (CH2), 44.1 (CH2), 32.6 (CH2) | null | [(155.0, None, None), (153.9, None, None), (140.2, None, None), (139.9, None, None), (136.2, None, None), (133.6, None, None), (129.8, None, None), (129.7, None, None), (129.5, None, None), (128.1, None, None), (127.8, None, None), (127.5, None, None), (126.9, None, None), (47.4, None, None), (44.1, None, None), (32.6,... | 20 | 16 | 16 |
10.1021_acs.orglett.7b02132 | CC1Cc2nc(-c3ccccc3)ccc2CN1 | 15 | 15 | [0.1511489 0.46015626 0.27828586 0.51015627] | [0.14811582 0.54765628 0.8477482 0.66875003] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.6 Hz, 2H), 7.51-7.43 (m, 5H), 4.14 (d, J = 16.1 Hz, 1H), 4.07 (d, J = 16.1 Hz, 1H), 3.20-3.13 (m, 1H), 3.07 (d, J = 17.0 Hz, 1H), 2.70 (dd, J = 17.0, 10.6 Hz, 1H), 1.64 (bs, 1H), 1.31 (d, J = 6.2 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.95, 7.95), ('m', [], '5H', 7.51, 7.43), ('d', ['16.1Hz'], '1H', 4.14, 4.14), ('d', ['16.1Hz'], '1H', 4.07, 4.07), ('m', [], '1H', 3.2, 3.13), ('d', ['17.0Hz'], '1H', 3.07, 3.07), ('dd', ['17.0Hz', '10.6Hz'], '1H', 2.7, 2.7), ('brs', [], '1H', 1.64, 1.64), ('d', ['6.2Hz'], '3H', 1.31, 1.31)] | 16 | 10 | 16 |
10.1021_acs.orglett.7b02132 | CC1Cc2nc(-c3ccccc3)ccc2CN1 | 15 | 15 | [0.1511489 0.46015626 0.27828586 0.51015627] | [0.14811582 0.54765628 0.8477482 0.66875003] | 13C NMR | 101 MHz | CDCl3 | 155.4 (C), 155.2 (C), 139.6 (C), 134.4 (CH), 129.0 (C), 128.6 (CH), 128.5 (CH), 126.8 (CH), 118.0 (CH), 49.6 (CH), 47.5 (CH2), 40.8 (CH2), 22.3 (CH3) | null | [(155.4, None, None), (155.2, None, None), (139.6, None, None), (134.4, None, None), (129.0, None, None), (128.6, None, None), (128.5, None, None), (126.8, None, None), (118.0, None, None), (49.6, None, None), (47.5, None, None), (40.8, None, None), (22.3, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.7b02132 | OCC1Cc2nc(-c3ccccc3)ccc2CN1 | 15 | 15 | [0.1511489 0.72421881 0.30583642 0.77421878] | [0.15974265 0.72539066 0.84724267 0.78085944] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.5 Hz, 2H), 7.53-7.37 (m, 5H), 4.10 (s, 2H), 3.86 (d, J = 16.1 Hz, 1H), 3.59 (d, J = 16.1 Hz, 1H), 3.25-3.19 (m, 1H), 3.00 (d, J = 16.9 Hz, 1H), 2.75 (dd, J = 16.9, 10.9 Hz, 1H), 1.93 (bs, 1H) | null | [('d', ['7.5Hz'], '2H', 7.95, 7.95), ('m', [], '5H', 7.53, 7.37), ('s', [], '2H', 4.1, 4.1), ('d', ['16.1Hz'], '1H', 3.86, 3.86), ('d', ['16.1Hz'], '1H', 3.59, 3.59), ('m', [], '1H', 3.25, 3.19), ('d', ['16.9Hz'], '1H', 3.0, 3.0), ('dd', ['16.9Hz', '10.9Hz'], '1H', 2.75, 2.75), ('brs', [], '1H', 1.93, 1.93)] | 16 | 11 | 15 |
10.1021_acs.orglett.7b02132 | OCC1Cc2nc(-c3ccccc3)ccc2CN1 | 15 | 15 | [0.1511489 0.72421881 0.30583642 0.77421878] | [0.15974265 0.72539066 0.84724267 0.78085944] | 13C NMR | 101 MHz | CDCl3 | 155.6 (C), 154.3 (C), 139.6 (C), 134.5(CH), 129.4 (C), 128.7 (CH), 128.6 (CH), 126.8 (CH), 118.2 (CH), 65.8 (CH2), 55.4 (CH), 46.8 (CH2), 34.7 (CH2) | null | [(155.6, None, None), (154.3, None, None), (139.6, None, None), (134.5, None, None), (129.4, None, None), (128.7, None, None), (128.6, None, None), (126.8, None, None), (118.2, None, None), (65.8, None, None), (55.4, None, None), (46.8, None, None), (34.7, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.7b02132 | C#CCNCC(C)c1nncc(-c2ccccc2)n1 | 16 | 16 | [0.15140167 0.15507814 0.32529873 0.20820313] | [0.32934286 0.15625001 0.84724267 0.21171876] | 1H NMR | 400 MHz | CDCl3 | 9.56 (s, 1H), 8.19 (dd, J = 7.6, 2.0 Hz, 2H), 7.61-7.54 (m, 3H), 3.59-3.48 (m, 1H), 3.44 (t, J = 2.3 Hz, 2H), 3.31 (dd, J = 11.6, 8.6 Hz, 1H), 3.10 (dd, J = 11.6, 5.5 Hz, 1H), 2.19 (t, J = 2.4 Hz, 1H), 1.73 (bs, 1H), 1.47 (d, J = 7.0 Hz, 3H) | null | [('s', [], '1H', 9.56, 9.56), ('dd', ['7.6Hz', '2.0Hz'], '2H', 8.19, 8.19), ('m', [], '3H', 7.61, 7.54), ('m', [], '1H', 3.59, 3.48), ('t', ['2.3Hz'], '2H', 3.44, 3.44), ('dd', ['11.6Hz', '8.6Hz'], '1H', 3.31, 3.31), ('dd', ['11.6Hz', '5.5Hz'], '1H', 3.1, 3.1), ('t', ['2.4Hz'], '1H', 2.19, 2.19), ('brs', [], '1H', 1.73... | 16 | 10 | 16 |
10.1021_acs.orglett.7b02132 | C#CCNCC(C)c1nncc(-c2ccccc2)n1 | 16 | 16 | [0.15140167 0.15507814 0.32529873 0.20820313] | [0.32934286 0.15625001 0.84724267 0.21171876] | 13C NMR | 101 MHz | CDCl3 | 171.8 (C), 155.2 (C), 144.3 (CH), 133.8 (C), 132.3 (CH), 129.3 (CH), 127.5 (CH), 82.1 (C), 71.3 (CH), 53.2 (CH), 41.5 (CH2), 38.2 (CH2), 18.0 (CH3) | null | [(171.8, None, None), (155.2, None, None), (144.3, None, None), (133.8, None, None), (132.3, None, None), (129.3, None, None), (127.5, None, None), (82.1, None, None), (71.3, None, None), (53.2, None, None), (41.5, None, None), (38.2, None, None), (18.0, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.7b02132 | CC1CNCc2ccc(-c3ccccc3)nc21 | 16 | 16 | [0.1511489 0.43984377 0.27424175 0.4914063 ] | [0.14862133 0.57187502 0.84825374 0.67187508] | 1H NMR | 400 MHz | CDCl3 | 8.01 (dd, J = 8.2, 1.4 Hz, 2H), 7.51-7.32 (m, 5H), 4.03 (s, 2H), 3.35 (dd, J = 12.6, 5.1 Hz, 1H), 3.04 (dt, J = 13.1, 6.7 Hz, 1H), 2.91 (dd, J = 12.6, 6.7 Hz, 1H), 2.04 (bs, 1H), 1.45 (d, J = 6.7 Hz, 3H) | null | [('dd', ['8.2Hz', '1.4Hz'], '2H', 8.01, 8.01), ('m', [], '5H', 7.51, 7.32), ('s', [], '2H', 4.03, 4.03), ('dd', ['12.6Hz', '5.1Hz'], '1H', 3.35, 3.35), ('dt', ['13.1Hz', '6.7Hz'], '1H', 3.04, 3.04), ('dd', ['12.6Hz', '6.7Hz'], '1H', 2.91, 2.91), ('brs', [], '1H', 2.04, 2.04), ('d', ['6.7Hz'], '3H', 1.45, 1.45)] | 16 | 10 | 16 |
10.1021_acs.orglett.7b02132 | CC1CNCc2ccc(-c3ccccc3)nc21 | 16 | 16 | [0.1511489 0.43984377 0.27424175 0.4914063 ] | [0.14862133 0.57187502 0.84825374 0.67187508] | 13C NMR | 101 MHz | CDCl3 | 158.9 (C), 155.0 (C), 139.7 (C), 134.3 (CH), 129.2 (C), 128.6 (CH), 128.5 (CH), 126.7 (CH), 117.7 (CH), 51.4 (CH2), 48.1 (CH2), 35.9 (CH), 18.6 (CH3) | null | [(158.9, None, None), (155.0, None, None), (139.7, None, None), (134.3, None, None), (129.2, None, None), (128.6, None, None), (128.5, None, None), (126.7, None, None), (117.7, None, None), (51.4, None, None), (48.1, None, None), (35.9, None, None), (18.6, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.7b02132 | COc1ccc(-c2cc(-c3ccccc3)nc3c2CNCC3)cc1 | 17 | 17 | [0.15165442 0.45820313 0.27601105 0.57070314] | [0.29117649 0.46015626 0.84724267 0.58203129] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 1.7 Hz, 2H), 7.47-7.32 (m, 6H), 6.99 (d, J = 6.7 Hz, 2H), 3.98 (s, 2H), 3.87 (s, 3H), 3.26 (t, J = 6.1 Hz, 2H), 3.10 (t, J = 6.0 Hz, 2H), 2.50 (bs, 1H) | null | [('d', ['1.7Hz'], '2H', 7.95, 7.95), ('m', [], '6H', 7.47, 7.32), ('d', ['6.7Hz'], '2H', 6.99, 6.99), ('s', [], '2H', 3.98, 3.98), ('s', [], '3H', 3.87, 3.87), ('t', ['6.1Hz'], '2H', 3.26, 3.26), ('t', ['6.0Hz'], '2H', 3.1, 3.1), ('brs', [], '1H', 2.5, 2.5)] | 20 | 11 | 20 |
10.1021_acs.orglett.7b02132 | COc1ccc(-c2cc(-c3ccccc3)nc3c2CNCC3)cc1 | 17 | 17 | [0.15165442 0.45820313 0.27601105 0.57070314] | [0.29117649 0.46015626 0.84724267 0.58203129] | 13C NMR | 101 MHz | CDCl3 | 159.5 (C), 155.3 (C), 155.0 (C), 148.3 (C), 139.5 (C), 130.7 (C), 129.6 (CH), 128.8 (C), 128.7 (CH), 128.6 (CH), 126.9 (CH), 119.4 (CH), 114.0 (CH), 55.3 (CH3), 46.3 (CH2), 43.9 (CH2), 32.9 (CH2) | null | [(159.5, None, None), (155.3, None, None), (155.0, None, None), (148.3, None, None), (139.5, None, None), (130.7, None, None), (129.6, None, None), (128.8, None, None), (128.7, None, None), (128.6, None, None), (126.9, None, None), (119.4, None, None), (114.0, None, None), (55.3, None, None), (46.3, None, None), (43.9,... | 21 | 17 | 17 |
10.1021_acs.orglett.7b02132 | c1([N+](=O)[O-])ccc(-c2cc(-c3ccccc3)nc3c2CNCC3)cc1 | 17 | 17 | [0.15140167 0.72265633 0.27575828 0.83125005] | [0.29218751 0.72265633 0.84724267 0.84531256] | 1H NMR | 400 MHz | CDCl3 | 8.33 (d, J = 8.7 Hz, 2H), 7.98 (d, J = 6.7 Hz, 2H), 7.54-7.39 (m, 6H), 3.90 (s, 2H), 3.30 (t, J = 6.0 Hz, 2H), 3.15 (t, J = 6.0 Hz, 2H), 1.80 (bs, 1H) | null | [('d', ['8.7Hz'], '2H', 8.33, 8.33), ('d', ['6.7Hz'], '2H', 7.98, 7.98), ('m', [], '6H', 7.54, 7.39), ('s', [], '2H', 3.9, 3.9), ('t', ['6.0Hz'], '2H', 3.3, 3.3), ('t', ['6.0Hz'], '2H', 3.15, 3.15), ('brs', [], '1H', 1.8, 1.8)] | 17 | 10 | 17 |
10.1021_acs.orglett.7b02132 | c1([N+](=O)[O-])ccc(-c2cc(-c3ccccc3)nc3c2CNCC3)cc1 | 17 | 17 | [0.15140167 0.72265633 0.27575828 0.83125005] | [0.29218751 0.72265633 0.84724267 0.84531256] | 13C NMR | 101 MHz | CDCl3 | 155.9 (C), 155.5 (C), 147.7 (C), 146.2 (C), 145.3 (C), 138.9 (C), 129.4 (CH), 129.0 (CH), 128.8 (CH), 126.9 (CH), 126.6 (C), 123.8 (CH), 118.4 (CH), 46.3 (CH2), 43.9 (CH2), 33.1 (CH2) | null | [(155.9, None, None), (155.5, None, None), (147.7, None, None), (146.2, None, None), (145.3, None, None), (138.9, None, None), (129.4, None, None), (129.0, None, None), (128.8, None, None), (126.9, None, None), (126.6, None, None), (123.8, None, None), (118.4, None, None), (46.3, None, None), (43.9, None, None), (33.1,... | 20 | 16 | 16 |
10.1021_acs.orglett.7b02132 | C(#N)c1ccc(-c2cc(-c3ccccc3)nc3c2CNCC3)cc1 | 18 | 18 | [0.15190718 0.17412111 0.27550554 0.28281252] | [0.29067098 0.17519533 0.84673713 0.2966797 ] | 1H NMR | 400 MHz | CDCl3 | 7.97 (d, J = 7.8 Hz, 2H), 7.76 (d, J = 7.8 Hz, 2H), 7.48-7.36 (m, 6H), 3.88 (s, 2H), 3.29 (t, J = 6.0 Hz, 2H), 3.14 (t, J = 5.9 Hz, 2H), 1.75 (bs, 1H) | null | [('d', ['7.8Hz'], '2H', 7.97, 7.97), ('d', ['7.8Hz'], '2H', 7.76, 7.76), ('m', [], '6H', 7.48, 7.36), ('s', [], '2H', 3.88, 3.88), ('t', ['6.0Hz'], '2H', 3.29, 3.29), ('t', ['5.9Hz'], '2H', 3.14, 3.14), ('brs', [], '1H', 1.75, 1.75)] | 17 | 10 | 17 |
10.1021_acs.orglett.7b02132 | C(#N)c1ccc(-c2cc(-c3ccccc3)nc3c2CNCC3)cc1 | 18 | 18 | [0.15190718 0.17412111 0.27550554 0.28281252] | [0.29067098 0.17519533 0.84673713 0.2966797 ] | 13C NMR | 101 MHz | CDCl3 | 155.9 (C), 155.5 (C), 146.5 (C), 143.3 (C), 139.0 (C), 132.3 (CH), 129.2 (CH), 128.9 (CH), 128.7 (CH), 126.8 (CH), 118.5 (CH), 118.4 (C), 112.2 (C), 46.4 (CH2), 44.0 (CH2), 33.2 (CH2) | null | [(155.9, None, None), (155.5, None, None), (146.5, None, None), (143.3, None, None), (139.0, None, None), (132.3, None, None), (129.2, None, None), (128.9, None, None), (128.7, None, None), (126.8, None, None), (118.5, None, None), (118.4, None, None), (112.2, None, None), (46.4, None, None), (44.0, None, None), (33.2,... | 21 | 17 | 16 |
10.1021_acs.orglett.7b02132 | CC1NCCc2nc(-c3ccccc3)ccc21 | 19 | 19 | [0.1511489 0.72109377 0.27550554 0.78515633] | [0.29067098 0.72265633 0.84875927 0.80000005] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.6 Hz, 2H), 7.52-7.36 (m, 5H), 4.14 (q, J = 6.5 Hz, 1H), 3.46-3.31 (m, 1H), 3.18-3.04 (m, 2H), 3.03-2.93 (m, 1H), 1.81 (bs, 1H), 1.47 (d, J = 6.5 Hz, 3H) | null | [('d', ['7.6Hz'], '2H', 7.95, 7.95), ('m', [], '5H', 7.52, 7.36), ('q', ['6.5Hz'], '1H', 4.14, 4.14), ('m', [], '1H', 3.46, 3.31), ('m', [], '2H', 3.18, 3.04), ('m', [], '1H', 3.03, 2.93), ('brs', [], '1H', 1.81, 1.81), ('d', ['6.5Hz'], '3H', 1.47, 1.47)] | 16 | 10 | 16 |
10.1021_acs.orglett.7b02132 | CC1NCCc2nc(-c3ccccc3)ccc21 | 19 | 19 | [0.1511489 0.72109377 0.27550554 0.78515633] | [0.29067098 0.72265633 0.84875927 0.80000005] | 13C NMR | 101 MHz | CDCl3 | 155.1 (C), 155.0 (C), 139.6 (C), 134.2 (C), 134.1 (CH), 128.6 (CH), 128.5 (CH), 126.8 (CH), 118.2 (CH), 51.2 (CH), 42.0 (CH2), 33.6 (CH2), 22.1 (CH3) | null | [(155.1, None, None), (155.0, None, None), (139.6, None, None), (134.2, None, None), (134.1, None, None), (128.6, None, None), (128.5, None, None), (126.8, None, None), (118.2, None, None), (51.2, None, None), (42.0, None, None), (33.6, None, None), (22.1, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.7b02132 | CN1CCc2nc(-c3ccccc3)ccc2C1 | 20 | 20 | [0.15140167 0.23828127 0.27752758 0.28906252] | [0.29016545 0.24296876 0.84825374 0.29843752] | 1H NMR | 400 MHz | CDCl3 | 7.95 (d, J = 7.8, 2H), 7.50-7.42 (m, 3H), 7.41-7.35 (m, 2H), 3.65 (s, 2H), 3.15 (t, J = 5.7 Hz, 2H), 2.83 (t, J = 5.7Hz, 2H), 2.51 (s, 3H) | null | [('d', "['7.8Hz']", '2H', 7.95, 7.95), ('m', [], '3H', 7.5, 7.42), ('m', [], '2H', 7.41, 7.35), ('s', [], '2H', 3.65, 3.65), ('t', ['5.7Hz'], '2H', 3.15, 3.15), ('t', ['5.7Hz'], '2H', 2.83, 2.83), ('s', [], '3H', 2.51, 2.51)] | 16 | 9 | 16 |
10.1021_acs.orglett.7b02132 | CN1CCc2nc(-c3ccccc3)ccc2C1 | 20 | 20 | [0.15140167 0.23828127 0.27752758 0.28906252] | [0.29016545 0.24296876 0.84825374 0.29843752] | 13C NMR | 101 MHz | CDCl3 | 155.5 (C), 154.4 (C), 139.6 (C), 134.8 (CH), 128.6 (CH), 128.5 (CH), 128.3 (C) ,126.8 (CH), 117.9 (CH), 57.0 (CH2), 53.0 (CH2) ,45.9 (CH3), 32.7 (CH2) | null | [(155.5, None, None), (154.4, None, None), (139.6, None, None), (134.8, None, None), (128.6, None, None), (128.5, None, None), (128.3, None, None), (126.8, None, None), (117.9, None, None), (57.0, None, None), (53.0, None, None), (45.9, None, None), (32.7, None, None)] | 15 | 13 | 13 |
10.1021_acs.orglett.7b02132 | c1ccc(-c2ccc3c(n2)CCN(c2ccccc2)C3)cc1 | 20 | 20 | [0.15140167 0.50468753 0.30785849 0.57500003] | [0.31973808 0.50625002 0.84724267 0.58281253] | 1H NMR | 400 MHz | CDCl3 | 7.99 (dd, J = 8.2, 1.5 Hz, 2H), 7.60-7.27 (m, 7H), 7.04 (dd, J = 8.8, 1.0 Hz, 2H), 6.88 (t, J = 7.3 Hz, 1H), 4.44 (s, 2H), 3.71 (t, J = 5.9 Hz, 2H), 3.24 (t, J = 5.9 Hz, 2H) | null | [('dd', ['8.2Hz', '1.5Hz'], '2H', 7.99, 7.99), ('m', [], '7H', 7.6, 7.27), ('dd', ['8.8Hz', '1.0Hz'], '2H', 7.04, 7.04), ('t', ['7.3Hz'], '1H', 6.88, 6.88), ('s', [], '2H', 4.44, 4.44), ('t', ['5.9Hz'], '2H', 3.71, 3.71), ('t', ['5.9Hz'], '2H', 3.24, 3.24)] | 18 | 11 | 18 |
10.1021_acs.orglett.7b02132 | c1ccc(-c2ccc3c(n2)CCN(c2ccccc2)C3)cc1 | 20 | 20 | [0.15140167 0.50468753 0.30785849 0.57500003] | [0.31973808 0.50625002 0.84724267 0.58281253] | 13C NMR | 101 MHz | CDCl3 | 155.6 (C), 154.9 (C), 150.3 (C), 139.5 (C), 135.0 (CH), 129.2 (CH), 128.7 (CH), 128.0 (C), 126.9 (CH), 119.3 (CH), 118.3 (CH), 115.6 (CH), 50.2 (CH2), 47.0 (CH2), 32.5 (CH2) | null | [(155.6, None, None), (154.9, None, None), (150.3, None, None), (139.5, None, None), (135.0, None, None), (129.2, None, None), (128.7, None, None), (128.0, None, None), (126.9, None, None), (119.3, None, None), (118.3, None, None), (115.6, None, None), (50.2, None, None), (47.0, None, None), (32.5, None, None)] | 20 | 16 | 15 |
10.1021_acs.orglett.6b00028 | C(#CCC(CC#CCCCC)(C(=O)OC)C(=O)OC)CCCC | 1 | 1 | [0.63737671 0.47421877 0.78097977 0.51015626] | [0.14802163 0.54687504 0.85057205 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 169.6, 83.5, 74.0, 57.2, 52.7, 30.8, 22.9, 21.7, 18.2, 13.4 | null | [(169.6, None, None), (83.5, None, None), (74.0, None, None), (57.2, None, None), (52.7, None, None), (30.8, None, None), (22.9, None, None), (21.7, None, None), (18.2, None, None), (13.4, None, None)] | 19 | 10 | 10 |
10.1021_acs.orglett.6b00028 | C(CC#CC)(CC#Cc1ccc(F)cc1)(C(=O)OC)C(=O)OC | 3 | 3 | [0.59760972 0.3152344 0.79423547 0.35859376] | [0.1474693 0.38984376 0.84836274 0.82187506] | 13C NMR | 100 MHz | CDCl3 | 169.5, 162.3 (d, J = 247.3 Hz), 133.5 (d, J = 8.2 Hz), 119.1 (d, J = 3.3 Hz), 115.4 (d, J = 21.9 Hz), 83.7, 82.5, 79.3, 72.9, 57.1, 53.0, 23.5, 23.2, 3.5 | null | [(169.5, None, None), (162.3, 'd', 247.3), (133.5, 'd', 8.2), (119.1, 'd', 3.3), (115.4, 'd', 21.9), (83.7, None, None), (82.5, None, None), (79.3, None, None), (72.9, None, None), (57.1, None, None), (53.0, None, None), (23.5, None, None), (23.2, None, None), (3.5, None, None)] | 18 | 14 | 14 |
10.1021_acs.orglett.6b00028 | C(CC#CC)(CC#Cc1ccc(F)cc1)(C(=O)OC)C(=O)OC | 3 | 3 | [0.59760972 0.3152344 0.79423547 0.35859376] | [0.1474693 0.38984376 0.84836274 0.82187506] | 19F NMR | 376 MHz | CDCl3 | -111.9 | null | [(-111.9, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.6b00028 | CC#CCC(CC#Cc1ccc(C(=O)OC)cc1)(C(=O)OC)C(=O)OC | 4 | 4 | [0.572203 0.09418946 0.7953401 0.13515626] | [0.14802163 0.16679689 0.85278131 0.48828129] | 13C NMR | 100 MHz | CDCl3 | 169.3, 166.3, 131.5, 129.23, 129.20, 127.6, 87.3, 82.9, 79.3, 72.7, 56.9, 52.9, 52.0, 23.5, 23.1, 3.4 | null | [(169.3, None, None), (166.3, None, None), (131.5, None, None), (129.23, None, None), (129.2, None, None), (127.6, None, None), (87.3, None, None), (82.9, None, None), (79.3, None, None), (72.7, None, None), (56.9, None, None), (52.9, None, None), (52.0, None, None), (23.5, None, None), (23.1, None, None), (3.4, None, ... | 20 | 16 | 16 |
10.1021_acs.orglett.6b00028 | CC#CCC(CC#Cc1cccc(OC)c1)(C(=O)OC)C(=O)OC | 4 | 4 | [0.59760972 0.58671878 0.77877052 0.64140628] | [0.14857395 0.67734381 0.84891508 0.91406257] | 13C NMR | 100 MHz | CDCl3 | 169.4, 159.1, 129.2, 124.1, 124.0, 116.5, 114.4, 83.8, 83.4, 79.2, 72.9, 57.0, 55.1, 52.9, 23.5, 23.1, 3.4 | null | [(169.4, None, None), (159.1, None, None), (129.2, None, None), (124.1, None, None), (124.0, None, None), (116.5, None, None), (114.4, None, None), (83.8, None, None), (83.4, None, None), (79.2, None, None), (72.9, None, None), (57.0, None, None), (55.1, None, None), (52.9, None, None), (23.5, None, None), (23.1, None,... | 19 | 17 | 17 |
10.1021_acs.orglett.6b00028 | C(CC#CC)(CC#Cc1ccc(C)cc1)(C(=O)OC)C(=O)OC | 5 | 5 | [0.60202828 0.26093751 0.78318908 0.30195315] | [0.1474693 0.33574222 0.84836274 0.62812504] | 13C NMR | 100 MHz | CDCl3 | 169.5, 138.0, 131.4, 128.8, 119.9, 83.6, 83.1, 79.1, 72.9, 57.1, 52.9, 23.5, 23.1, 21.3, 3.4 | null | [(169.5, None, None), (138.0, None, None), (131.4, None, None), (128.8, None, None), (119.9, None, None), (83.6, None, None), (83.1, None, None), (79.1, None, None), (72.9, None, None), (57.1, None, None), (52.9, None, None), (23.5, None, None), (23.1, None, None), (21.3, None, None), (3.4, None, None)] | 19 | 15 | 15 |
10.1021_acs.orglett.6b00028 | CC#CCC(CCCC)(C(=O)OC)C(=O)OC | 7 | 7 | [0.63627208 0.29062502 0.76882876 0.32382815] | [0.1474693 0.36250001 0.85057205 0.79453131] | 13C NMR | 100 MHz | CDCl3 | 171.1, 78.5, 73.2, 57.1, 52.5, 31.6, 26.0, 23.0, 22.8, 13.8, 3.4 | null | [(171.1, None, None), (78.5, None, None), (73.2, None, None), (57.1, None, None), (52.5, None, None), (31.6, None, None), (26.0, None, None), (23.0, None, None), (22.8, None, None), (13.8, None, None), (3.4, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)/C(CC)=C1\CC(C(=O)OC)(C(=O)OC)C\C1=C/CC | 9 | 9 | [0.72243394 0.62226567 0.84504885 0.7050782 ] | [0.14802163 0.73359379 0.84836274 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 171.6, 171.3, 138.0, 134.1, 129.4, 126.7, 56.7, 52.9, 51.6, 38.2, 37.4, 25.7, 23.2, 13.6, 12.2 | null | [(171.6, None, None), (171.3, None, None), (138.0, None, None), (134.1, None, None), (129.4, None, None), (126.7, None, None), (56.7, None, None), (52.9, None, None), (51.6, None, None), (38.2, None, None), (37.4, None, None), (25.7, None, None), (23.2, None, None), (13.6, None, None), (12.2, None, None)] | 17 | 15 | 15 |
10.1021_acs.orglett.6b00028 | C(CCCC)=C1CC(C(=O)OC)(C(=O)OC)CC1=C(CCCC)C(=O)OC | 10 | 10 | [0.71470144 0.39570313 0.84504885 0.47382817] | [0.1474693 0.50937502 0.84836274 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 171.6, 138.2, 134.5, 127.9, 125.6, 56.7, 52.9, 51.6, 38.4, 37.5, 32.3, 31.3, 29.8, 29.6, 22.4, 22.2, 13.9 | null | [(171.6, None, None), (138.2, None, None), (134.5, None, None), (127.9, None, None), (125.6, None, None), (56.7, None, None), (52.9, None, None), (51.6, None, None), (38.4, None, None), (37.5, None, None), (32.3, None, None), (31.3, None, None), (29.8, None, None), (29.6, None, None), (22.4, None, None), (22.2, None, N... | 21 | 19 | 17 |
10.1021_acs.orglett.6b00028 | C/C=C1\COC\C1=C(\C)C(=O)OC | 12 | 12 | [0.74784061 0.09296876 0.83179316 0.17910158] | [0.1474693 0.22382813 0.85057205 0.57148442] | 1H NMR | 400 MHz | CDCl3 | 6.21 (q, J = 7.2 Hz, 1 H, CH=), 4.55 (s, 2 H, CH2), 4.52 (s, 2 H, CH2), 3.78 (s, 3 H, OCH3), 1.86 (s, 3 H, CH3), 1.70 (d, J = 6.8 Hz, 3 H, CH3) | null | [('q', ['7.2Hz'], '1H', 6.21, 6.21), ('s', [], '2H', 4.55, 4.55), ('s', [], '2H', 4.52, 4.52), ('s', [], '3H', 3.78, 3.78), ('s', [], '3H', 1.86, 1.86), ('d', ['6.8Hz'], '3H', 1.7, 1.7)] | 14 | 6 | 14 |
10.1021_acs.orglett.6b00028 | C/C=C1\COC\C1=C(\C)C(=O)OC | 12 | 12 | [0.74784061 0.09296876 0.83179316 0.17910158] | [0.1474693 0.22382813 0.85057205 0.57148442] | 13C NMR | 75 MHz | CDCl3 | 169.8, 140.2, 134.5, 122.2, 117.8, 72.6, 71.6, 51.7, 17.6, 15.6 | null | [(169.8, None, None), (140.2, None, None), (134.5, None, None), (122.2, None, None), (117.8, None, None), (72.6, None, None), (71.6, None, None), (51.7, None, None), (17.6, None, None), (15.6, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.6b00028 | CC=C1CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)CC1=C(C)C(=O)OC | 15 | 15 | [0.65836486 0.42812501 0.83510709 0.49375002] | [0.1474693 0.53828129 0.85001971 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 172.2, 169.3, 140.1, 134.3, 124.5, 123.7, 61.64, 61.61, 59.6, 59.5, 51.3, 33.3, 31.6, 15.6, 13.7, 13.6, 13.3 | null | [(172.2, None, None), (169.3, None, None), (140.1, None, None), (134.3, None, None), (124.5, None, None), (123.7, None, None), (61.64, None, None), (61.61, None, None), (59.6, None, None), (59.5, None, None), (51.3, None, None), (33.3, None, None), (31.6, None, None), (15.6, None, None), (13.7, None, None), (13.6, None... | 24 | 18 | 17 |
10.1021_acs.orglett.6b00028 | C(CC)=C1CC(C(=O)OCC)(C(=O)OCC)C(C(=O)OCC)(C(=O)OCC)CC1=C(CC)C(=O)OC | 16 | 16 | [0.66223109 0.48515628 0.84560114 0.56015627] | [0.1474693 0.59453128 0.85222902 0.91484378] | 13C NMR | 100 MHz | CDCl3 | 172.0, 169.4, 138.9, 133.1, 131.5, 131.2, 61.74, 61.70, 59.9, 59.5, 51.2, 33.0, 31.9, 23.1, 21.0, 13.9, 13.74, 13.69, 13.0 | null | [(172.0, None, None), (169.4, None, None), (138.9, None, None), (133.1, None, None), (131.5, None, None), (131.2, None, None), (61.74, None, None), (61.7, None, None), (59.9, None, None), (59.5, None, None), (51.2, None, None), (33.0, None, None), (31.9, None, None), (23.1, None, None), (21.0, None, None), (13.9, None,... | 26 | 20 | 19 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)/C(C)=C1/CC(C(=O)OC)(C(=O)OC)C/C1=C\CCO | 17 | 17 | [0.60534217 0.59296879 0.77324732 0.69296881] | [0.14802163 0.72421881 0.84836274 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 171.6, 171.1, 140.1, 137.5, 124.5, 121.2, 61.7, 56.4, 53.0, 51.8, 38.8, 37.8, 33.5, 18.0 | null | [(171.6, None, None), (171.1, None, None), (140.1, None, None), (137.5, None, None), (124.5, None, None), (121.2, None, None), (61.7, None, None), (56.4, None, None), (53.0, None, None), (51.8, None, None), (38.8, None, None), (37.8, None, None), (33.5, None, None), (18.0, None, None)] | 16 | 14 | 14 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)/C(=C1/CC(C(=O)OC)(C(=O)OC)CC1=CC)c1ccc(F)cc1 | 18 | 18 | [0.67824838 0.34101563 0.83731635 0.44257813] | [0.14802163 0.49140629 0.84946742 0.89609381] | 13C NMR | 100 MHz | CDCl3 | 171.4, 171.2, 161.9 (d, J = 246.7 Hz), 141.2, 135.9 (d, J = 1.6 Hz), 133.2 (d, J = 3.0 Hz), 130.7 (d, J = 7.9 Hz), 126.2, 122.0, 115.2 (d, J = 21.6 Hz), 57.1, 53.0, 51.9, 39.2, 38.0, 18.3 | null | [(171.4, None, None), (171.2, None, None), (161.9, 'd', 246.7), (141.2, None, None), (135.9, 'd', 1.6), (133.2, 'd', 3.0), (130.7, 'd', 7.9), (126.2, None, None), (122.0, None, None), (115.2, 'd', 21.6), (57.1, None, None), (53.0, None, None), (51.9, None, None), (39.2, None, None), (38.0, None, None), (18.3, None, Non... | 20 | 16 | 16 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)/C(=C1/CC(C(=O)OC)(C(=O)OC)CC1=CC)c1ccc(F)cc1 | 18 | 18 | [0.67824838 0.34101563 0.83731635 0.44257813] | [0.14802163 0.49140629 0.84946742 0.89609381] | 19F NMR | 376 MHz | CDCl3 | -114.4 | null | [(-114.4, None, None)] | 1 | 1 | 1 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)/C(=C1/CC(C(=O)OC)(C(=O)OC)C/C1=C\C)c1cccc(OC)c1 | 20 | 20 | [0.68045764 0.20097657 0.83179316 0.28300782] | [0.1474693 0.33535158 0.85112439 0.79453131] | 13C NMR | 100 MHz | CDCl3 | 171.4, 171.2, 159.3, 141.2, 138.4, 136.4, 129.1, 127.1, 122.0, 121.7, 114.6, 112.7, 57.0, 55.1, 52.9, 51.8, 39.3, 38.0, 18.3 | null | [(171.4, None, None), (171.2, None, None), (159.3, None, None), (141.2, None, None), (138.4, None, None), (136.4, None, None), (129.1, None, None), (127.1, None, None), (122.0, None, None), (121.7, None, None), (114.6, None, None), (112.7, None, None), (57.0, None, None), (55.1, None, None), (52.9, None, None), (51.8, ... | 21 | 19 | 19 |
10.1021_acs.orglett.6b00028 | C(\C(=O)OC)(=C1/CC(C(=O)OC)(C(=O)OC)C/C1=C\C)c1ccc(C)cc1 | 21 | 21 | [0.67824838 0.09160156 0.83621172 0.18769532] | [0.1474693 0.24160158 0.84891508 0.72890626] | 13C NMR | 100 MHz | CDCl3 | 171.5, 171.4, 141.5, 137.2, 135.2, 134.2, 129.1, 128.9, 127.2, 121.4, 57.1, 52.9, 51.8, 39.3, 38.1, 21.2, 18.3 | null | [(171.5, None, None), (171.4, None, None), (141.5, None, None), (137.2, None, None), (135.2, None, None), (134.2, None, None), (129.1, None, None), (128.9, None, None), (127.2, None, None), (121.4, None, None), (57.1, None, None), (52.9, None, None), (51.8, None, None), (39.3, None, None), (38.1, None, None), (21.2, No... | 21 | 17 | 17 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)C1(C(=O)OC)CC(=CC)C(=C(C)C(=O)O)C1 | 24 | 24 | [0.72022463 0.42656253 0.84615348 0.49218754] | [0.1474693 0.55546878 0.84891508 0.90546879] | 13C NMR | 100 MHz | CDCl3 | 174.6, 171.9, 151.0, 139.2, 129.7, 120.2, 57.0, 52.9, 42.0, 37.0, 17.3, 15.9 | null | [(174.6, None, None), (171.9, None, None), (151.0, None, None), (139.2, None, None), (129.7, None, None), (120.2, None, None), (57.0, None, None), (52.9, None, None), (42.0, None, None), (37.0, None, None), (17.3, None, None), (15.9, None, None)] | 14 | 12 | 12 |
10.1021_acs.orglett.6b00028 | C/C=C1\CCC\C1=C(\C)C(=O)OC | 28 | 28 | [0.76772413 0.58828126 0.84504885 0.67265628] | [0.14691699 0.72304689 0.84836274 0.90468751] | 13C NMR | 100 MHz | CDCl3 | 172.2, 143.7, 139.4, 120.4, 118.4, 51.6, 32.1, 30.1, 22.5, 18.2, 15.6 | null | [(172.2, None, None), (143.7, None, None), (139.4, None, None), (120.4, None, None), (118.4, None, None), (51.6, None, None), (32.1, None, None), (30.1, None, None), (22.5, None, None), (18.2, None, None), (15.6, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.6b00028 | C(=O)(OC)C1(C(=O)OC)CC(=C\C)/C(=C/C)C1 | 30 | 30 | [0.70475968 0.20000001 0.83289784 0.27968751] | [0.14691699 0.29628908 0.84836274 0.69921882] | 13C NMR | 100 MHz | CDCl3 | 172.1, 137.4, 113.6, 57.5, 52.8, 37.6, 14.7 | null | [(172.1, None, None), (137.4, None, None), (113.6, None, None), (57.5, None, None), (52.8, None, None), (37.6, None, None), (14.7, None, None)] | 13 | 7 | 7 |
10.1021_acs.orglett.7b03925 | C#CCCCCI | 2 | 2 | [0.45179734 0.16376954 0.5434824 0.1819336 ] | [0.11819637 0.21601563 0.87929265 0.36367189] | 1H NMR | 400 MHz | CDCl3 | 3.21 (t, J = 6.9 Hz, 2H), 2.23 (td, J = 7.0, 2.6 Hz, 2H), 1.99-1.92 (m, 3H), 1.68-1.61 (m, 2H) | null | [('t', ['6.9Hz'], '2H', 3.21, 3.21), ('td', ['7.0Hz', '2.6Hz'], '2H', 2.23, 2.23), ('m', [], '3H', 1.99, 1.92), ('m', [], '2H', 1.68, 1.61)] | 9 | 5 | 9 |
10.1021_acs.orglett.7b03925 | C#CCCCCI | 2 | 2 | [0.45179734 0.16376954 0.5434824 0.1819336 ] | [0.11819637 0.21601563 0.87929265 0.36367189] | 13C NMR | 100 MHz | CDCl3 | 83.7, 69.0, 32.4, 29.2, 17.5, 6.1 | null | [(83.7, None, None), (69.0, None, None), (32.4, None, None), (29.2, None, None), (17.5, None, None), (6.1, None, None)] | 6 | 6 | 6 |
10.1021_acs.orglett.7b03925 | C#CCCCC[C@H](C)CO | 3 | 3 | [0.42473371 0.20273438 0.56999374 0.22773438] | [0.11819637 0.26289063 0.87818797 0.52929691] | 13C NMR | 100 MHz | CDCl3 | 84.7, 68.4, 68.3, 35.8, 32.7, 28.8, 26.2, 18.5, 16.7 | null | [(84.7, None, None), (68.4, None, None), (68.3, None, None), (35.8, None, None), (32.7, None, None), (28.8, None, None), (26.2, None, None), (18.5, None, None), (16.7, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.7b03925 | C#CCCCC[C@H](C)CI | 3 | 3 | [0.43522776 0.5933594 0.56060432 0.62304688] | [0.11819637 0.66015625 0.87818797 0.86640629] | 13C NMR | 100 MHz | CDCl3 | 84.6, 68.5, 36.0, 34.8, 28.6, 26.1, 20.7, 18.5, 17.8 | null | [(84.6, None, None), (68.5, None, None), (36.0, None, None), (34.8, None, None), (28.6, None, None), (26.1, None, None), (20.7, None, None), (18.5, None, None), (17.8, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c04263 | c1ccc(N2CCCC2)cc1 | 15 | 15 | [0.44351255 0.35312502 0.55066256 0.40742188] | [0.14857395 0.43203126 0.84891508 0.57578127] | 1H NMR | 400 MHz | CDCl3 | 7.25-7.19 (m, 2H), 6.65 (t, J = 7.3 Hz, 1H), 6.56 (d, J = 7.7 Hz, 2H), 3.28 (t, J = 6.6 Hz, 4H), 1.99 (t, J = 6.6 Hz, 4H) | null | [('m', [], '2H', 7.25, 7.19), ('t', ['7.3Hz'], '1H', 6.65, 6.65), ('d', ['7.7Hz'], '2H', 6.56, 6.56), ('t', ['6.6Hz'], '4H', 3.28, 3.28), ('t', ['6.6Hz'], '4H', 1.99, 1.99)] | 13 | 5 | 13 |
10.1021_acs.orglett.4c04263 | c1ccc(N2CCCC2)cc1 | 15 | 15 | [0.44351255 0.35312502 0.55066256 0.40742188] | [0.14857395 0.43203126 0.84891508 0.57578127] | 13C NMR | 101 MHz | CDCl3 | 148.1, 129.2, 115.4, 111.7, 47.7, 25.6 | null | [(148.1, None, None), (129.2, None, None), (115.4, None, None), (111.7, None, None), (47.7, None, None), (25.6, None, None)] | 10 | 6 | 6 |
10.1021_acs.orglett.4c04263 | CCN(CC)Cc1ccc(Br)cc1 | 17 | 17 | [0.41921052 0.68515631 0.57717391 0.72734378] | [0.14802163 0.75625001 0.84836274 0.90156254] | 1H NMR | 400 MHz | CDCl3 | 7.41 (d, J = 8.3 Hz, 2H), 7.21 (d, J = 8.4 Hz, 2H), 3.50 (s, 2H), 2.50 (q, J = 7.1 Hz, 4H), 1.02 (t, J = 7.1 Hz, 6H) | null | [('d', ['8.3Hz'], '2H', 7.41, 7.41), ('d', ['8.4Hz'], '2H', 7.21, 7.21), ('s', [], '2H', 3.5, 3.5), ('q', ['7.1Hz'], '4H', 2.5, 2.5), ('t', ['7.1Hz'], '6H', 1.02, 1.02)] | 16 | 5 | 16 |
10.1021_acs.orglett.4c04263 | CCN(CC)Cc1ccc(Br)cc1 | 17 | 17 | [0.41921052 0.68515631 0.57717391 0.72734378] | [0.14802163 0.75625001 0.84836274 0.90156254] | 13C NMR | 101 MHz | CDCl3 | 139.0, 131.3, 130.7, 120.5, 57.0, 46.8, 11.8 | null | [(139.0, None, None), (131.3, None, None), (130.7, None, None), (120.5, None, None), (57.0, None, None), (46.8, None, None), (11.8, None, None)] | 11 | 7 | 7 |
10.1021_acs.orglett.4c04263 | CN(Cc1ccccc1)c1ccccc1 | 18 | 18 | [0.42362906 0.3589844 0.572203 0.42226564] | [0.14802163 0.45000003 0.84836274 0.59375004] | 1H NMR | 400 MHz | CDCl3 | 7.33-7.27 (m, 2H), 7.25-7.18 (m, 5H), 6.72 (dd, J = 18.8, 7.5 Hz, 3H), 4.52 (s, 2H), 3.00 (s, 3H) | null | [('m', [], '2H', 7.33, 7.27), ('m', [], '5H', 7.25, 7.18), ('dd', ['18.8Hz', '7.5Hz'], '3H', 6.72, 6.72), ('s', [], '2H', 4.52, 4.52), ('s', [], '3H', 3.0, 3.0)] | 15 | 8 | 15 |
10.1021_acs.orglett.4c04263 | CN(Cc1ccccc1)c1ccccc1 | 18 | 18 | [0.42362906 0.3589844 0.572203 0.42226564] | [0.14802163 0.45000003 0.84836274 0.59375004] | 13C NMR | 101 MHz | CDCl3 | 149.9, 139.2, 129.3, 128.7, 127.0, 126.9, 116.6, 112.5, 56.7, 38.7 | null | [(149.9, None, None), (139.2, None, None), (129.3, None, None), (128.7, None, None), (127.0, None, None), (126.9, None, None), (116.6, None, None), (112.5, None, None), (56.7, None, None), (38.7, None, None)] | 14 | 10 | 10 |
10.1021_acs.orglett.4c04263 | CC(C)N(Cc1ccccc1)C(C)C | 18 | 18 | [0.43136153 0.61484381 0.56502284 0.66953131] | [0.1474693 0.70703132 0.84836274 0.85234378] | 1H NMR | 400 MHz | CDCl3 | 7.38 (d, J = 7.6 Hz, 2H), 7.28 (t, J = 7.4 Hz, 2H), 7.22-7.16 (m, 1H), 3.64 (s, 2H), 3.01 (p, J = 6.6 Hz, 2H), 1.02 (d, J = 6.6 Hz, 12H) | null | [('d', ['7.6Hz'], '2H', 7.38, 7.38), ('t', ['7.4Hz'], '2H', 7.28, 7.28), ('m', [], '1H', 7.22, 7.16), ('s', [], '2H', 3.64, 3.64), ('p', ['6.6Hz'], '2H', 3.01, 3.01), ('d', ['6.6Hz'], '12H', 1.02, 1.02)] | 21 | 6 | 21 |
10.1021_acs.orglett.4c04263 | CC(C)N(Cc1ccccc1)C(C)C | 18 | 18 | [0.43136153 0.61484381 0.56502284 0.66953131] | [0.1474693 0.70703132 0.84836274 0.85234378] | 13C NMR | 101 MHz | CDCl3 | 143.4, 128.1, 128.0, 126.2, 49.0, 47.8, 21.0 | null | [(143.4, None, None), (128.1, None, None), (128.0, None, None), (126.2, None, None), (49.0, None, None), (47.8, None, None), (21.0, None, None)] | 13 | 7 | 7 |
10.1021_acs.orglett.4c04263 | CCNc1ccc(I)cc1 | 20 | 20 | [0.43136153 0.48359379 0.56447055 0.53671877] | [0.14912627 0.57265626 0.84836274 0.69296881] | 1H NMR | 400 MHz | CDCl3 | 7.44-7.38 (m, 2H), 6.38 (d, J = 6.8 Hz, 2H), 3.59 (s, 1H), 3.12 (q, J = 7.1 Hz, 2H), 1.24 (t, J = 7.2 Hz, 3H) | null | [('m', [], '2H', 7.44, 7.38), ('d', ['6.8Hz'], '2H', 6.38, 6.38), ('s', [], '1H', 3.59, 3.59), ('q', ['7.1Hz'], '2H', 3.12, 3.12), ('t', ['7.2Hz'], '3H', 1.24, 1.24)] | 10 | 5 | 10 |
10.1021_acs.orglett.4c04263 | CCNc1ccc(I)cc1 | 20 | 20 | [0.43136153 0.48359379 0.56447055 0.53671877] | [0.14912627 0.57265626 0.84836274 0.69296881] | 13C NMR | 101 MHz | CDCl3 | 148.1, 137.8, 115.0, 77.7, 38.4, 14.8 | null | [(148.1, None, None), (137.8, None, None), (115.0, None, None), (77.7, None, None), (38.4, None, None), (14.8, None, None)] | 8 | 6 | 6 |
10.1021_acs.orglett.4c04263 | CCNc1cccc(Br)c1 | 20 | 20 | [0.44351255 0.71640631 0.55342416 0.78828129] | [0.1474693 0.82343754 0.84836274 0.89218756] | 1H NMR | 400 MHz | CDCl3 | 7.00 (t, J = 8.0 Hz, 1H), 6.79 (d, J = 7.9 Hz, 1H), 6.72 (s, 1H), 6.49 (d, J = 11.4 Hz, 1H), 3.62 (s, 1H), 3.12 (q, J = 7.1 Hz, 2H), 1.24 (t, J = 7.2 Hz, 3H) | null | [('t', ['8.0Hz'], '1H', 7.0, 7.0), ('d', ['7.9Hz'], '1H', 6.79, 6.79), ('s', [], '1H', 6.72, 6.72), ('d', ['11.4Hz'], '1H', 6.49, 6.49), ('s', [], '1H', 3.62, 3.62), ('q', ['7.1Hz'], '2H', 3.12, 3.12), ('t', ['7.2Hz'], '3H', 1.24, 1.24)] | 10 | 7 | 10 |
10.1021_acs.orglett.4c04263 | CCNc1cccc(Br)c1 | 20 | 20 | [0.44351255 0.71640631 0.55342416 0.78828129] | [0.1474693 0.82343754 0.84836274 0.89218756] | 13C NMR | 101 MHz | CDCl3 | 149.8, 130.6, 123.4, 119.9, 115.2, 111.6, 38.4, 14.8 | null | [(149.8, None, None), (130.6, None, None), (123.4, None, None), (119.9, None, None), (115.2, None, None), (111.6, None, None), (38.4, None, None), (14.8, None, None)] | 8 | 8 | 8 |
10.1021_acs.orglett.4c04263 | CCNc1cccc(C(F)(F)F)c1 | 21 | 21 | [0.42307674 0.20527344 0.57441231 0.25449221] | [0.1474693 0.29453127 0.84891508 0.4371094 ] | 1H NMR | 400 MHz | CDCl3 | 7.28-7.21 (m, 1H), 6.91 (d, J = 7.6 Hz, 1H), 6.78 (s, 1H), 6.72 (d, J = 8.2 Hz, 1H), 3.75 (s, 1H), 3.17 (dd, J = 7.4, 3.8 Hz, 2H), 1.27 (t, J = 7.2 Hz, 3H) | null | [('m', [], '1H', 7.28, 7.21), ('d', ['7.6Hz'], '1H', 6.91, 6.91), ('s', [], '1H', 6.78, 6.78), ('d', ['8.2Hz'], '1H', 6.72, 6.72), ('s', [], '1H', 3.75, 3.75), ('dd', ['7.4Hz', '3.8Hz'], '2H', 3.17, 3.17), ('t', ['7.2Hz'], '3H', 1.27, 1.27)] | 10 | 7 | 10 |
10.1021_acs.orglett.4c04263 | CCNc1cccc(C(F)(F)F)c1 | 21 | 21 | [0.42307674 0.20527344 0.57441231 0.25449221] | [0.1474693 0.29453127 0.84891508 0.4371094 ] | 13C NMR | 101 MHz | CDCl3 | 148.6, 129.7, 115.8, 113.6, 108.8, 108.7, 38.4, 14.7 | null | [(148.6, None, None), (129.7, None, None), (115.8, None, None), (113.6, None, None), (108.8, None, None), (108.7, None, None), (38.4, None, None), (14.7, None, None)] | 9 | 9 | 8 |
10.1021_acs.orglett.4c04263 | CCCNc1ccccc1 | 21 | 21 | [0.43246616 0.45937501 0.56391821 0.50781254] | [0.14857395 0.54843752 0.84836274 0.69375001] | 1H NMR | 400 MHz | CDCl3 | 7.21-7.14 (m, 2H), 6.69 (t, J = 7.3 Hz, 1H), 6.61 (d, J = 7.6 Hz, 2H), 3.62 (s, 1H), 3.08 (t, J = 7.1 Hz, 2H), 1.69-1.61 (m, 2H), 1.00 (t, J = 7.4 Hz, 3H) | null | [('m', [], '2H', 7.21, 7.14), ('t', ['7.3Hz'], '1H', 6.69, 6.69), ('d', ['7.6Hz'], '2H', 6.61, 6.61), ('s', [], '1H', 3.62, 3.62), ('t', ['7.1Hz'], '2H', 3.08, 3.08), ('m', [], '2H', 1.69, 1.61), ('t', ['7.4Hz'], '3H', 1.0, 1.0)] | 13 | 7 | 13 |
10.1021_acs.orglett.4c04263 | CCCNc1ccccc1 | 21 | 21 | [0.43246616 0.45937501 0.56391821 0.50781254] | [0.14857395 0.54843752 0.84836274 0.69375001] | 13C NMR | 101 MHz | CDCl3 | 148.6, 129.3, 117.2, 112.8, 45.9, 22.8, 11.8 | null | [(148.6, None, None), (129.3, None, None), (117.2, None, None), (112.8, None, None), (45.9, None, None), (22.8, None, None), (11.8, None, None)] | 9 | 7 | 7 |
10.1021_acs.orglett.4c04263 | CCCCCCCNc1ccccc1 | 21 | 21 | [0.39214686 0.70078131 0.6036852 0.75234376] | [0.14912627 0.77773439 0.84836274 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 7.23-7.11 (m, 2H), 6.70 (t, J = 7.3 Hz, 1H), 6.61 (d, J = 8.4 Hz, 2H), 3.60 (s, 1H), 3.11 (t, J = 7.1 Hz, 2H), 1.62 (q, J = 7.3 Hz, 2H), 1.41-1.29 (m, 8H), 0.91 (t, J = 6.6 Hz, 3H) | null | [('m', [], '2H', 7.23, 7.11), ('t', ['7.3Hz'], '1H', 6.7, 6.7), ('d', ['8.4Hz'], '2H', 6.61, 6.61), ('s', [], '1H', 3.6, 3.6), ('t', ['7.1Hz'], '2H', 3.11, 3.11), ('q', ['7.3Hz'], '2H', 1.62, 1.62), ('m', [], '8H', 1.41, 1.29), ('t', ['6.6Hz'], '3H', 0.91, 0.91)] | 21 | 11 | 21 |
10.1021_acs.orglett.4c04263 | CCCCCCCNc1ccccc1 | 21 | 21 | [0.39214686 0.70078131 0.6036852 0.75234376] | [0.14912627 0.77773439 0.84836274 0.89687501] | 13C NMR | 101 MHz | CDCl3 | 148.7, 129.3, 117.2, 112.8, 44.1, 31.9, 29.7, 29.3, 27.3, 22.8, 14.2 | null | [(148.7, None, None), (129.3, None, None), (117.2, None, None), (112.8, None, None), (44.1, None, None), (31.9, None, None), (29.7, None, None), (29.3, None, None), (27.3, None, None), (22.8, None, None), (14.2, None, None)] | 13 | 11 | 11 |
10.1021_acs.orglett.4c04263 | CCNc1ccc2c(c1)CCC2 | 22 | 22 | [0.42583834 0.69960939 0.56833678 0.75039064] | [0.1474693 0.77656254 0.84836274 0.89687501] | 1H NMR | 400 MHz | CDCl3 | 7.04 (d, J = 7.9 Hz, 1H), 6.54 (s, 1H), 6.44 (d, J = 8.1 Hz, 1H), 3.40 (s, 1H), 3.15 (q, J = 7.1 Hz, 2H), 2.87-2.79 (m, 4H), 2.08-2.01 (m, 2H), 1.25 (t, J = 7.1 Hz, 3H) | null | [('d', ['7.9Hz'], '1H', 7.04, 7.04), ('s', [], '1H', 6.54, 6.54), ('d', ['8.1Hz'], '1H', 6.44, 6.44), ('s', [], '1H', 3.4, 3.4), ('q', ['7.1Hz'], '2H', 3.15, 3.15), ('m', [], '4H', 2.87, 2.79), ('m', [], '2H', 2.08, 2.01), ('t', ['7.1Hz'], '3H', 1.25, 1.25)] | 15 | 9 | 15 |
10.1021_acs.orglett.4c04263 | CCNc1ccc2c(c1)CCC2 | 22 | 22 | [0.42583834 0.69960939 0.56833678 0.75039064] | [0.1474693 0.77656254 0.84836274 0.89687501] | 13C NMR | 101 MHz | CDCl3 | 147.4, 145.5, 133.1, 124.8, 111.4, 109.1, 39.1, 33.3, 32.0, 25.8, 15.1 | null | [(147.4, None, None), (145.5, None, None), (133.1, None, None), (124.8, None, None), (111.4, None, None), (109.1, None, None), (39.1, None, None), (33.3, None, None), (32.0, None, None), (25.8, None, None), (15.1, None, None)] | 11 | 11 | 11 |
10.1021_acs.orglett.4c04263 | c1ccc(NCC2CC2)cc1 | 24 | 24 | [0.43136153 0.1560547 0.56447055 0.20781251] | [0.14802163 0.24531251 0.84836274 0.4167969 ] | 1H NMR | 400 MHz | CDCl3 | 7.22-7.15 (m, 2H), 6.71 (t, J = 7.3 Hz, 1H), 6.62 (d, J = 7.5 Hz, 2H), 3.80 (s, 1H), 2.97 (d, J = 6.9 Hz, 2H), 1.15-1.07 (m, 1H), 0.59-0.53 (m, 2H), 0.28-0.22 (m, 2H) | null | [('m', [], '2H', 7.22, 7.15), ('t', ['7.3Hz'], '1H', 6.71, 6.71), ('d', ['7.5Hz'], '2H', 6.62, 6.62), ('s', [], '1H', 3.8, 3.8), ('d', ['6.9Hz'], '2H', 2.97, 2.97), ('m', [], '1H', 1.15, 1.07), ('m', [], '2H', 0.59, 0.53), ('m', [], '2H', 0.28, 0.22)] | 13 | 7 | 13 |
10.1021_acs.orglett.4c04263 | c1ccc(NCC2CC2)cc1 | 24 | 24 | [0.43136153 0.1560547 0.56447055 0.20781251] | [0.14802163 0.24531251 0.84836274 0.4167969 ] | 13C NMR | 101 MHz | CDCl3 | 148.6, 129.3, 117.4, 112.9, 49.2, 11.0, 3.6 | null | [(148.6, None, None), (129.3, None, None), (117.4, None, None), (112.9, None, None), (49.2, None, None), (11.0, None, None), (3.6, None, None)] | 10 | 7 | 7 |
10.1021_acs.orglett.4c04263 | C=CCCCCNc1ccccc1 | 24 | 24 | [0.42141977 0.43984376 0.6141793 0.49140629] | [0.1474693 0.53906254 0.84781045 0.70937501] | 1H NMR | 400 MHz | CDCl3 | 7.18-7.14 (m, 2H), 6.68 (t, J = 7.3 Hz, 1H), 6.59 (dd, J = 8.7, 1.1 Hz, 2H), 5.81 (td, J = 16.9, 6.7 Hz, 1H), 5.07-4.90 (m, 2H), 3.59 (s, 1H), 3.11 (t, J = 7.0 Hz, 2H), 2.10 (q, J = 7.2 Hz, 2H), 1.65-1.60 (m, 2H), 1.54-1.47 (m, 2H) | null | [('m', [], '2H', 7.18, 7.14), ('t', ['7.3Hz'], '1H', 6.68, 6.68), ('dd', ['8.7Hz', '1.1Hz'], '2H', 6.59, 6.59), ('td', ['16.9Hz', '6.7Hz'], '1H', 5.81, 5.81), ('m', [], '2H', 5.07, 4.9), ('s', [], '1H', 3.59, 3.59), ('t', ['7.0Hz'], '2H', 3.11, 3.11), ('q', ['7.2Hz'], '2H', 2.1, 2.1), ('m', [], '2H', 1.65, 1.6), ('m', ... | 17 | 10 | 17 |
10.1021_acs.orglett.4c04263 | C=CCCCCNc1ccccc1 | 24 | 24 | [0.42141977 0.43984376 0.6141793 0.49140629] | [0.1474693 0.53906254 0.84781045 0.70937501] | 13C NMR | 101 MHz | CDCl3 | 148.5, 138.7, 129.3, 117.2, 114.9, 112.8, 43.9, 33.6, 29.1, 26.5 | null | [(148.5, None, None), (138.7, None, None), (129.3, None, None), (117.2, None, None), (114.9, None, None), (112.8, None, None), (43.9, None, None), (33.6, None, None), (29.1, None, None), (26.5, None, None)] | 12 | 10 | 10 |
10.1021_acs.orglett.4c04263 | Clc1ccc2c(c1)CCCN2 | 29 | 29 | [0.44019867 0.46718751 0.55508113 0.52031253] | [0.1474693 0.55664066 0.84836274 0.70195315] | 1H NMR | 400 MHz | CDCl3 | 6.91 (d, J = 8.1 Hz, 2H), 6.38 (d, J = 8.8 Hz, 1H), 3.82 (s, 1H), 3.30-3.26 (m, 2H), 2.73 (t, J = 6.4 Hz, 2H), 1.95-1.88 (m, 2H) | null | [('d', ['8.1Hz'], '2H', 6.91, 6.91), ('d', ['8.8Hz'], '1H', 6.38, 6.38), ('s', [], '1H', 3.82, 3.82), ('m', [], '2H', 3.3, 3.26), ('t', ['6.4Hz'], '2H', 2.73, 2.73), ('m', [], '2H', 1.95, 1.88)] | 10 | 7 | 10 |
10.1021_acs.orglett.4c04263 | Clc1ccc2c(c1)CCCN2 | 29 | 29 | [0.44019867 0.46718751 0.55508113 0.52031253] | [0.1474693 0.55664066 0.84836274 0.70195315] | 13C NMR | 101 MHz | CDCl3 | 143.4, 129.1, 126.6, 123.0, 121.2, 115.2, 41.9, 27.0, 21.8 | null | [(143.4, None, None), (129.1, None, None), (126.6, None, None), (123.0, None, None), (121.2, None, None), (115.2, None, None), (41.9, None, None), (27.0, None, None), (21.8, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c04263 | Cc1cccc2c1CCCN2 | 29 | 29 | [0.45179734 0.71875007 0.5434824 0.78671881] | [0.1474693 0.81406256 0.84781045 0.88281257] | 1H NMR | 400 MHz | CDCl3 | 6.90 (t, J = 7.7 Hz, 1H), 6.53 (d, J = 7.4 Hz, 1H), 6.38 (d, J = 9.3 Hz, 1H), 3.29-3.25 (m, 2H), 2.65 (t, J = 6.6 Hz, 2H), 2.19 (s, 3H), 2.03-1.97 (m, 2H) | null | [('t', ['7.7Hz'], '1H', 6.9, 6.9), ('d', ['7.4Hz'], '1H', 6.53, 6.53), ('d', ['9.3Hz'], '1H', 6.38, 6.38), ('m', [], '2H', 3.29, 3.25), ('t', ['6.6Hz'], '2H', 2.65, 2.65), ('s', [], '3H', 2.19, 2.19), ('m', [], '2H', 2.03, 1.97)] | 13 | 8 | 12 |
10.1021_acs.orglett.4c04263 | Cc1cccc2c1CCCN2 | 29 | 29 | [0.45179734 0.71875007 0.5434824 0.78671881] | [0.1474693 0.81406256 0.84781045 0.88281257] | 13C NMR | 101 MHz | CDCl3 | 145.1, 137.3, 126.3, 120.3, 119.0, 112.6, 41.7, 24.2, 22.7, 19.5 | null | [(145.1, None, None), (137.3, None, None), (126.3, None, None), (120.3, None, None), (119.0, None, None), (112.6, None, None), (41.7, None, None), (24.2, None, None), (22.7, None, None), (19.5, None, None)] | 10 | 10 | 10 |
10.1021_acs.orglett.4c04263 | c1ccc2c(c1)CCCN2 | 30 | 30 | [0.45234968 0.20683595 0.54293006 0.25800782] | [0.14802163 0.29726564 0.84836274 0.46757815] | 1H NMR | 400 MHz | CDCl3 | 6.97 (t, J = 8.2 Hz, 2H), 6.67-6.58 (m, 1H), 6.48 (d, J = 7.9 Hz, 1H), 3.81 (s, 1H), 3.33-3.29 (m, 2H), 2.78 (t, J = 6.4 Hz, 2H), 1.99-1.92 (m, 2H) | null | [('t', ['8.2Hz'], '2H', 6.97, 6.97), ('m', [], '1H', 6.67, 6.58), ('d', ['7.9Hz'], '1H', 6.48, 6.48), ('s', [], '1H', 3.81, 3.81), ('m', [], '2H', 3.33, 3.29), ('t', ['6.4Hz'], '2H', 2.78, 2.78), ('m', [], '2H', 1.99, 1.92)] | 11 | 8 | 11 |
10.1021_acs.orglett.4c04263 | c1ccc2c(c1)CCCN2 | 30 | 30 | [0.45234968 0.20683595 0.54293006 0.25800782] | [0.14802163 0.29726564 0.84836274 0.46757815] | 13C NMR | 101 MHz | CDCl3 | 144.9, 129.6, 126.8, 121.6, 117.0, 114.3, 42.1, 27.1, 22.3 | null | [(144.9, None, None), (129.6, None, None), (126.8, None, None), (121.6, None, None), (117.0, None, None), (114.3, None, None), (42.1, None, None), (27.1, None, None), (22.3, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c04263 | Brc1ccc2c(c1)NCCC2 | 30 | 30 | [0.44075095 0.48867189 0.55618576 0.53945314] | [0.14912627 0.5808594 0.84836274 0.75117192] | 1H NMR | 400 MHz | CDCl3 | 6.78 (d, J = 8.0 Hz, 1H), 6.68 (dd, J = 8.0, 2.0 Hz, 1H), 6.59 (d, J = 2.0 Hz, 1H), 3.87 (s, 1H), 3.31-3.26 (m, 2H), 2.69 (t, J = 6.4 Hz, 2H), 1.94-1.87 (m, 2H) | null | [('d', ['8.0Hz'], '1H', 6.78, 6.78), ('dd', ['8.0Hz', '2.0Hz'], '1H', 6.68, 6.68), ('d', ['2.0Hz'], '1H', 6.59, 6.59), ('s', [], '1H', 3.87, 3.87), ('m', [], '2H', 3.31, 3.26), ('t', ['6.4Hz'], '2H', 2.69, 2.69), ('m', [], '2H', 1.94, 1.87)] | 10 | 7 | 10 |
10.1021_acs.orglett.4c04263 | Brc1ccc2c(c1)NCCC2 | 30 | 30 | [0.44075095 0.48867189 0.55618576 0.53945314] | [0.14912627 0.5808594 0.84836274 0.75117192] | 13C NMR | 101 MHz | CDCl3 | 146.1, 130.8, 120.2, 120.0, 119.5, 116.3, 41.8, 26.7, 21.8 | null | [(146.1, None, None), (130.8, None, None), (120.2, None, None), (120.0, None, None), (119.5, None, None), (116.3, None, None), (41.8, None, None), (26.7, None, None), (21.8, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c04263 | Brc1cccc2c1CCCN2 | 30 | 31 | [0.45179734 0.7753907 0.5434824 0.84687504] | [0.14802163 0.09140625 0.84836274 0.26152345] | 1H NMR | 400 MHz | CDCl3 | 6.87 (d, J = 7.9 Hz, 1H), 6.81 (t, J = 7.9 Hz, 1H), 6.41 (d, J = 7.9 Hz, 1H), 3.93 (s, 1H), 3.28-3.24 (m, 2H), 2.77 (t, J = 6.6 Hz, 2H), 2.00-1.93 (m, 2H) | null | [('d', ['7.9Hz'], '1H', 6.87, 6.87), ('t', ['7.9Hz'], '1H', 6.81, 6.81), ('d', ['7.9Hz'], '1H', 6.41, 6.41), ('s', [], '1H', 3.93, 3.93), ('m', [], '2H', 3.28, 3.24), ('t', ['6.6Hz'], '2H', 2.77, 2.77), ('m', [], '2H', 2.0, 1.93)] | 10 | 7 | 10 |
10.1021_acs.orglett.4c04263 | Brc1cccc2c1CCCN2 | 30 | 31 | [0.45179734 0.7753907 0.5434824 0.84687504] | [0.14802163 0.09140625 0.84836274 0.26152345] | 13C NMR | 101 MHz | CDCl3 | 146.6, 127.7, 126.1, 120.9, 120.8, 113.3, 41.6, 27.7, 22.3 | null | [(146.6, None, None), (127.7, None, None), (126.1, None, None), (120.9, None, None), (120.8, None, None), (113.3, None, None), (41.6, None, None), (27.7, None, None), (22.3, None, None)] | 9 | 9 | 9 |
10.1021_acs.orglett.4c04263 | c1ccc2c(c1)NCCO2 | 31 | 31 | [0.45290197 0.28046876 0.5434824 0.33437501] | [0.1474693 0.37558596 0.84836274 0.51953129] | 1H NMR | 400 MHz | CDCl3 | 6.80-6.73 (m, 2H), 6.66 (t, J = 7.7 Hz, 1H), 6.59 (d, J = 7.7 Hz, 1H), 4.27-4.23 (m, 2H), 3.73 (s, 1H), 3.44-3.39 (m, 2H) | null | [('m', [], '2H', 6.8, 6.73), ('t', ['7.7Hz'], '1H', 6.66, 6.66), ('d', ['7.7Hz'], '1H', 6.59, 6.59), ('m', [], '2H', 4.27, 4.23), ('s', [], '1H', 3.73, 3.73), ('m', [], '2H', 3.44, 3.39)] | 9 | 7 | 9 |
10.1021_acs.orglett.4c04263 | c1ccc2c(c1)NCCO2 | 31 | 31 | [0.45290197 0.28046876 0.5434824 0.33437501] | [0.1474693 0.37558596 0.84836274 0.51953129] | 13C NMR | 101 MHz | CDCl3 | 144.2, 133.8, 121.4, 119.0, 116.9, 115.8, 65.3, 41.1 | null | [(144.2, None, None), (133.8, None, None), (121.4, None, None), (119.0, None, None), (116.9, None, None), (115.8, None, None), (65.3, None, None), (41.1, None, None)] | 8 | 8 | 8 |
10.1039_c9cc00256a | C#CCCCC(=O)Oc1cc(O)c2c(c1)CC(=O)O[C@@H](C)CCC/C=C/C2=O | 0 | 0 | [0.64345224 0.46875004 0.84560114 0.53281252] | [0.14802163 0.56132815 0.84836274 0.74257814] | 1H NMR | 400 MHz | CDCl3 | 6.75 (1H, d, J=2.0 Hz), 6.59 (1H, d, J=2.0 Hz), 6.53-6.40 (1H, m), 6.24 (1H, d, J=16.0 Hz), 4.98-4.86 (1H, m), 3.40 (2H, s), 2.59 (2H, t, J=7.4 Hz), 2.41-2.30 (1H, m), 2.27 (2H, td, J=2.6, 6.9 Hz), 2.24-2.14 (1H, m), 1.99 (1H, t, J=2.6 Hz), 1.95-1.78 (4H, m), 1.56-1.39 (2H, m), 1.18 (3H, d, J=6.3 Hz) | null | [('d', ['2.0Hz'], '1H', 6.75, 6.75), ('d', ['2.0Hz'], '1H', 6.59, 6.59), ('m', [], '1H', 6.53, 6.4), ('d', ['16.0Hz'], '1H', 6.24, 6.24), ('m', [], '1H', 4.98, 4.86), ('s', [], '2H', 3.4, 3.4), ('t', ['7.4Hz'], '2H', 2.59, 2.59), ('m', [], '1H', 2.41, 2.3), ('td', ['2.6Hz', '6.9Hz'], '2H', 2.27, 2.27), ('m', [], '1H', ... | 24 | 15 | 23 |
10.1039_c9cc00256a | C#CCCCC(=O)Oc1cc(O)c2c(c1)CC(=O)O[C@@H](C)CCC/C=C/C2=O | 0 | 0 | [0.64345224 0.46875004 0.84560114 0.53281252] | [0.14802163 0.56132815 0.84836274 0.74257814] | 13C NMR | 100 MHz | CDCl3 | 196.4, 171.3, 170.4, 157.9, 156.9, 148.4, 133.5, 132.4, 125.6, 115.5, 109.7, 83.0, 73.4, 69.4,39.5, 34.5, 34.2, 32.7, 24.4, 23.4, 20.4, 17.7 | null | [(196.4, None, None), (171.3, None, None), (170.4, None, None), (157.9, None, None), (156.9, None, None), (148.4, None, None), (133.5, None, None), (132.4, None, None), (125.6, None, None), (115.5, None, None), (109.7, None, None), (83.0, None, None), (73.4, None, None), (69.4, None, None), (39.5, None, None), (34.5, N... | 22 | 22 | 22 |
10.1039_c9cc00256a | C#CCCCC(=O)Oc1cc(O)c2c(c1)CC(=O)O[C@@H](C)CCCCCC2=O | 2 | 2 | [0.5777262 0.13515626 0.81522357 0.20976564] | [0.14802163 0.25664064 0.84836274 0.34414064] | 13C NMR | 100 MHz | CDCl3 | 207.9, 170.8, 170.2, 159.1, 153.0, 135.4, 122.9, 117.7, 109.7, 82.9, 72.4, 69.5, 42.8, 40.6, 33.0, 32.4, 26.9, 23.4, 23.0, 21.9, 20.1, 17.8 | null | [(207.9, None, None), (170.8, None, None), (170.2, None, None), (159.1, None, None), (153.0, None, None), (135.4, None, None), (122.9, None, None), (117.7, None, None), (109.7, None, None), (82.9, None, None), (72.4, None, None), (69.5, None, None), (42.8, None, None), (40.6, None, None), (33.0, None, None), (32.4, Non... | 22 | 22 | 22 |
10.1002_adsc.201801082 | OC(C#Cc1ccccc1Br)c1ccc(F)cc1 | 2 | 2 | [0.12068181 0.30976563 0.32200227 0.38984376] | [0.1187487 0.40859376 0.87874031 0.62890625] | 1H NMR | 400 MHz | CDCl3 | 7.67-7.63 (m, 2H), 7.60-7.58 (m, 1H), 7.50 (dd, J = 7.6, 1.8 Hz, 1H), 7.27 (td, J = 7.6, 1.3 Hz, 1H), 7.19 (ddd, J = 7.9, 7.5, 1.8 Hz, 1H), 7.12-7.06 (m, 2H), 5.72 (d, J = 6.1 Hz, 1H), 2.46 (d, J = 6.2 Hz, 1H) | null | [('m', [], '2H', 7.67, 7.63), ('m', [], '1H', 7.6, 7.58), ('dd', ['7.6Hz', '1.8Hz'], '1H', 7.5, 7.5), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.27, 7.27), ('ddd', ['7.9Hz', '7.5Hz', '1.8Hz'], '1H', 7.19, 7.19), ('m', [], '2H', 7.12, 7.06), ('d', ['6.1Hz'], '1H', 5.72, 5.72), ('d', ['6.2Hz'], '1H', 2.46, 2.46)] | 10 | 8 | 10 |
10.1002_adsc.201801082 | OC(C#Cc1ccccc1Br)c1ccc(Cl)c(Cl)c1 | 2 | 2 | [0.12068181 0.70937501 0.32144995 0.78984378] | [0.1187487 0.79921876 0.87874031 0.90703128] | 1H NMR | 400 MHz | CDCl3 | 7.81 (d, J = 2.0 Hz, 1H), 7.60 (dd, J = 8.0, 1.2 Hz, 1H), 7.52-7.46 (m, 3H), 7.30-7.26 (m, 1H), 7.21 (ddd, J = 7.5, 1.8, 1.2 Hz, 1H), 5.70 (s, 1H) | null | [('d', ['2.0Hz'], '1H', 7.81, 7.81), ('dd', ['8.0Hz', '1.2Hz'], '1H', 7.6, 7.6), ('m', [], '3H', 7.52, 7.46), ('m', [], '1H', 7.3, 7.26), ('ddd', ['7.5Hz', '1.8Hz', '1.2Hz'], '1H', 7.21, 7.21), ('s', [], '1H', 5.7, 5.7)] | 9 | 9 | 8 |
10.1002_adsc.201801082 | OC(C#Cc1ccccc1Br)/C=C/c1ccco1 | 3 | 3 | [0.12068181 0.23710939 0.33277251 0.31757813] | [0.11764406 0.32695315 0.87929265 0.52929691] | 1H NMR | 400 MHz | CDCl3 | 7.59 (dd, J = 8.0, 1.0 Hz, 1H), 7.50 (dd, J = 7.7, 1.7 Hz, 1H), 7.38 (d, J = 1.4 Hz, 1H), 7.26 (ddd, J = 7.6, 6.8, 1.2 Hz, 1H), 7.18 (td, J = 7.8, 1.7 Hz, 1H), 6.80 (dd, J = 15.7, 1.2 Hz, 1H), 6.39-6.32(m, 3H), 5.32 (d, J = 5.2 Hz, 1H), 2.34 (s, 1H) | null | [('dd', ['8.0Hz', '1.0Hz'], '1H', 7.59, 7.59), ('dd', ['7.7Hz', '1.7Hz'], '1H', 7.5, 7.5), ('d', ['1.4Hz'], '1H', 7.38, 7.38), ('ddd', ['7.6Hz', '6.8Hz', '1.2Hz'], '1H', 7.26, 7.26), ('td', ['7.8Hz', '1.7Hz'], '1H', 7.18, 7.18), ('dd', ['15.7Hz', '1.2Hz'], '1H', 6.8, 6.8), ('m', [], '3H', 6.39, 6.32), ('d', ['5.2Hz'], ... | 11 | 11 | 11 |
10.1002_adsc.201801082 | CCCCCC(O)C#Cc1ccccc1Br | 3 | 3 | [0.12095797 0.60781255 0.33415331 0.68828128] | [0.11764406 0.69765626 0.87818797 0.76796876] | 1H NMR | 400 MHz | CDCl3 | 7.58-7.56 (m, 1H), 7.46 (dd, J = 7.7, 1.7 Hz, 1H), 7.25 (td, J = 7.6, 1.3 Hz, 1H), 7.16 (ddd, J = 7.9, 7.5, 1.8 Hz, 1H), 4.65 (dd, J = 12.0, 6.5 Hz, 1H), 2.13 (d, J = 5.4 Hz, 1H), 1.86-1.80 (m, 2H), 1.60-1.53 (m, 2H), 1.38-1.31 (m, 4H), 0.91 (t, J = 6.5 Hz, 3H) | null | [('m', [], '1H', 7.58, 7.56), ('dd', ['7.7Hz', '1.7Hz'], '1H', 7.46, 7.46), ('td', ['7.6Hz', '1.3Hz'], '1H', 7.25, 7.25), ('ddd', ['7.9Hz', '7.5Hz', '1.8Hz'], '1H', 7.16, 7.16), ('dd', ['12.0Hz', '6.5Hz'], '1H', 4.65, 4.65), ('d', ['5.4Hz'], '1H', 2.13, 2.13), ('m', [], '2H', 1.86, 1.8), ('m', [], '2H', 1.6, 1.53), ('m... | 17 | 11 | 17 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1Br)c1ccc(F)cc1 | 4 | 4 | [0.12095797 0.35078126 0.32117378 0.43164066] | [0.1187487 0.43984376 0.87929265 0.60546879] | 1H NMR | 400 MHz | CDCl3 | 8.37-8.33 (m, 2H), 7.72-7.66 (m, 2H), 7.40-7.32 (m, 2H), 7.23-7.18 (m, 2H) | null | [('m', [], '2H', 8.37, 8.33), ('m', [], '2H', 7.72, 7.66), ('m', [], '2H', 7.4, 7.32), ('m', [], '2H', 7.23, 7.18)] | 8 | 6 | 8 |
10.1002_adsc.201801082 | O=C(C#Cc1ccccc1Br)c1ccc(Cl)c(Cl)c1 | 4 | 4 | [0.12068181 0.66484378 0.32144995 0.74609382] | [0.11819637 0.75390632 0.87818797 0.88046881] | 1H NMR | 400 MHz | CDCl3 | 8.46 (d, J = 2.0 Hz, 1H), 8.14 (dd, J = 8.4, 2.0 Hz, 1H), 7.73-7.68 (m, 2H), 7.61 (d, J = 8.4 Hz, 1H), 7.41-7.35 (m, 2H) | null | [('d', ['2.0Hz'], '1H', 8.46, 8.46), ('dd', ['8.4Hz', '2.0Hz'], '1H', 8.14, 8.14), ('m', [], '2H', 7.73, 7.68), ('d', ['8.4Hz'], '1H', 7.61, 7.61), ('m', [], '2H', 7.41, 7.35)] | 7 | 7 | 7 |
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