3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
70 73 0 0 0 0 0 0 0999 V2000
2.5593 -2.3469 1.9230 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7246 1.3531 3.1053 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.2662 1.4105 1.7340 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1921 -1.8028 -0.5422 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2608 1.8869 -1.3813 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2544 -2.4178 -1.4929 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5136 -3.2279 1.0313 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1080 2.0692 0.0645 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3277 6.6534 -1.0611 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4623 -6.0132 -1.4212 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0739 -1.6284 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3567 -2.6803 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1600 -1.9519 0.7867 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7328 -0.2854 -0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4623 0.7402 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5331 0.4288 1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8721 -0.9065 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7187 -3.9962 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1176 -2.2637 -1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7955 -4.2139 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6152 -2.3666 0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9994 -2.0058 -2.3001 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8541 -1.9564 -0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6389 1.1259 1.9938 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9798 -2.2133 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3637 -1.8525 -2.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0651 2.5504 -0.7376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0255 -5.1091 -0.9585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7682 -0.5554 -0.9232 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9837 6.1882 -1.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0160 4.0429 -0.7385 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0833 4.6927 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9541 -0.2759 -0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4272 2.4175 1.9502 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 0.4227 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2143 -0.7187 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5866 6.2342 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4221 8.1094 -1.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8832 0.6818 1.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3162 -0.4597 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1508 0.2404 1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8984 -0.0912 -0.9424 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6859 -1.1737 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5266 -2.3204 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1362 -5.2170 0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6922 2.7560 0.5372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -2.5663 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -1.9241 -3.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0325 -1.6621 -2.8893 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0692 0.4566 1.2381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7324 0.6714 2.9863 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0415 0.2637 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0765 -0.6058 -1.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1452 6.4859 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7852 6.6541 -0.9117 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7482 4.5873 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3580 4.1392 -2.0409 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3335 2.8936 0.9684 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0408 3.1299 2.6866 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4861 2.2376 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7980 0.7682 1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3542 -1.2670 -1.3605 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5465 6.6373 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6789 5.1466 0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1896 6.5799 1.0097 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4239 8.4535 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 8.6236 -0.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2625 8.4249 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0
9.3031 -0.8037 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0085 0.4419 2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 39 1 0 0 0 0
3 16 1 0 0 0 0
3 24 1 0 0 0 0
4 23 1 0 0 0 0
4 29 1 0 0 0 0
5 27 2 0 0 0 0
6 12 1 0 0 0 0
6 19 1 0 0 0 0
6 44 1 0 0 0 0
7 13 1 0 0 0 0
7 20 2 0 0 0 0
8 15 1 0 0 0 0
8 27 1 0 0 0 0
8 46 1 0 0 0 0
9 30 1 0 0 0 0
9 37 1 0 0 0 0
9 38 1 0 0 0 0
10 28 3 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 18 2 0 0 0 0
13 17 2 0 0 0 0
14 15 1 0 0 0 0
14 42 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 43 1 0 0 0 0
18 20 1 0 0 0 0
18 28 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 45 1 0 0 0 0
21 25 1 0 0 0 0
21 47 1 0 0 0 0
22 26 2 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 34 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
26 49 1 0 0 0 0
27 31 1 0 0 0 0
29 33 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 32 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 32 2 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
33 35 2 0 0 0 0
33 36 1 0 0 0 0
34 58 1 0 0 0 0
34 59 1 0 0 0 0
34 60 1 0 0 0 0
35 39 1 0 0 0 0
35 61 1 0 0 0 0
36 40 2 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 1 0 0 0 0
38 66 1 0 0 0 0
38 67 1 0 0 0 0
38 68 1 0 0 0 0
39 41 2 0 0 0 0
40 41 1 0 0 0 0
40 69 1 0 0 0 0
41 70 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-N-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-3-cyano-7-ethoxyquinolin-6-yl]-4-(dimethylamino)but-2-enamide
4.2 InChl
InChI=1S/C31H29ClFN5O3/c1-4-40-29-16-26-24(15-27(29)37-30(39)9-6-12-38(2)3)31(21(17-34)18-35-26)36-23-10-11-28(25(32)14-23)41-19-20-7-5-8-22(33)13-20/h5-11,13-16,18H,4,12,19H2,1-3H3,(H,35,36)(H,37,39)/b9-6+
4.3 InChlKey
NERXPXBELDBEPZ-RMKNXTFCSA-N
4.4 Canonical SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C#N)NC(=O)C=CCN(C)C
4.5 lsomeric SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC(=CC=C4)F)Cl)C#N)NC(=O)/C=C/CN(C)C
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
