3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
3.5353 -2.2649 -1.6252 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2956 -2.3106 0.0330 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0988 2.5180 0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5504 -5.7112 -0.8309 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9732 -3.9048 -2.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1183 1.8166 -0.3717 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8294 2.3938 0.6087 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2667 0.9992 -0.9980 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5840 0.4484 -0.1707 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9050 0.3745 -0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1350 -0.1782 1.1144 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7018 1.4194 0.2154 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4961 -0.7499 -0.8221 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4534 -1.5160 1.1285 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0912 1.3694 0.1414 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6845 0.2248 -0.4314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2884 0.6370 2.2123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8832 -0.8263 -0.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4038 2.0480 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9540 -2.0706 2.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7890 0.0825 3.3902 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0830 0.1736 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1219 -1.2712 3.4372 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8409 3.3782 -0.9353 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8463 1.2275 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1763 2.3052 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0103 -3.6881 0.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1483 3.6301 -1.3364 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5300 1.2831 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0153 2.5681 -1.5685 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8524 -4.4056 -1.0444 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9665 -0.1259 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6328 2.5862 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8838 -1.5603 -1.2067 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0307 1.6903 2.2101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2515 -3.1084 2.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9188 0.7043 4.2712 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -0.6738 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5160 -1.7010 4.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7911 3.1426 1.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1656 4.2105 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9286 1.2050 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7204 3.1583 0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0815 -3.7875 0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8514 -4.1855 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4910 4.6520 -1.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1658 0.4202 -1.5543 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0386 2.7408 -1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4410 -6.2038 -1.6722 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 14 1 0 0 0 0
2 27 1 0 0 0 0
3 12 1 0 0 0 0
3 40 1 0 0 0 0
4 31 1 0 0 0 0
4 49 1 0 0 0 0
5 31 2 0 0 0 0
6 9 1 0 0 0 0
6 19 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 26 2 0 0 0 0
8 19 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 14 1 0 0 0 0
11 17 2 0 0 0 0
12 15 2 0 0 0 0
13 18 1 0 0 0 0
13 34 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
16 18 2 0 0 0 0
16 22 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
19 24 2 0 0 0 0
20 23 1 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 28 1 0 0 0 0
24 41 1 0 0 0 0
25 26 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
27 31 1 0 0 0 0
27 44 1 0 0 0 0
27 45 1 0 0 0 0
28 30 2 0 0 0 0
28 46 1 0 0 0 0
29 30 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[(5-chloro-8-hydroxyquinolin-7-yl)-(pyridin-2-ylamino)methyl]phenoxy]acetic acid
4.2 InChl
InChI=1S/C23H18ClN3O4/c24-17-12-16(23(30)22-14(17)7-5-11-26-22)21(27-19-9-3-4-10-25-19)15-6-1-2-8-18(15)31-13-20(28)29/h1-12,21,30H,13H2,(H,25,27)(H,28,29)
4.3 InChlKey
VMEDTSNKTYMQLG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C(=C1)C(C2=CC(=C3C=CC=NC3=C2O)Cl)NC4=CC=CC=N4)OCC(=O)O
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
