3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
2.4994 0.3435 -2.1659 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.2968 -3.0357 -0.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2248 0.6739 0.2731 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1765 1.6333 1.1473 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5315 1.5495 -1.3802 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0717 -3.1083 1.3221 N 0 0 0 0 0 0 0 0 0 0 0 0
7.2115 -0.6023 0.6934 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3972 4.9806 -0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0467 0.4116 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3110 1.5941 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1650 0.4344 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6928 -0.7700 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4412 -1.9306 0.6383 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5438 -1.9155 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8954 -0.7406 -0.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6862 2.7447 -0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1856 1.3889 0.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7947 2.6698 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6263 1.0294 -0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 1.5057 1.9661 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8952 0.9037 0.4660 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9811 0.7867 -0.5813 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4544 1.2630 1.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6749 -2.9576 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8199 -0.3689 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9747 3.9788 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1540 -4.3310 0.3801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9729 -0.9466 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7218 -1.7847 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8123 -2.3028 -1.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
8.2467 -1.1251 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1022 -1.9717 -1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8358 -0.8016 1.4815 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 1.8804 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7557 -0.7405 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1472 3.5299 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0768 0.9348 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 1.7871 2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1547 1.3678 2.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2680 -3.1090 1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6163 -3.9519 1.2002 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8272 -2.2544 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2491 -2.6127 -0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0988 -1.1651 1.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1753 0.0500 1.9911 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0110 -5.0536 -0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5769 -4.6952 1.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2133 -4.3099 0.6513 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7116 -2.0377 -1.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6574 -2.9637 -2.3363 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2316 -0.8362 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9670 -2.3640 -1.6114 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 14 1 0 0 0 0
2 24 1 0 0 0 0
3 21 1 0 0 0 0
3 25 1 0 0 0 0
4 10 1 0 0 0 0
4 17 1 0 0 0 0
4 34 1 0 0 0 0
5 11 1 0 0 0 0
5 18 2 0 0 0 0
6 13 1 0 0 0 0
6 40 1 0 0 0 0
6 41 1 0 0 0 0
7 28 1 0 0 0 0
7 31 2 0 0 0 0
8 26 3 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 16 2 0 0 0 0
11 15 2 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 35 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
19 37 1 0 0 0 0
20 23 2 0 0 0 0
20 38 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
23 39 1 0 0 0 0
24 27 1 0 0 0 0
24 42 1 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
27 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 2 0 0 0 0
29 30 1 0 0 0 0
29 49 1 0 0 0 0
30 32 2 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-amino-4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]-7-ethoxyquinoline-3-carbonitrile
4.2 InChl
InChI=1S/C24H20ClN5O2/c1-2-31-23-11-21-18(10-20(23)27)24(15(12-26)13-29-21)30-16-6-7-22(19(25)9-16)32-14-17-5-3-4-8-28-17/h3-11,13H,2,14,27H2,1H3,(H,29,30)
4.3 InChlKey
WRGKROVGVSWJMI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=C2C(=C1)N=CC(=C2NC3=CC(=C(C=C3)OCC4=CC=CC=N4)Cl)C#N)N
4.5 lsomeric SMILES
-
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
