3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-5.5252 -0.9731 -0.2897 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.7970 0.9202 2.4503 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8839 1.0363 1.5681 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9043 2.6738 -0.1417 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0249 0.3231 0.1384 C 0 0 1 0 0 0 0 0 0 0 0 0
0.6153 0.8058 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9257 0.7257 -1.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4606 -0.0695 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3416 2.1565 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7680 0.4244 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1407 -0.1941 -1.2197 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9466 1.8221 -0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1903 -1.4987 0.0712 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 0.8032 1.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4511 3.1566 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8789 -0.4354 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 0.1778 -2.4453 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2456 2.3121 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0165 -2.2304 -1.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1375 -2.1359 1.3109 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1670 0.0819 -0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3502 1.4575 -0.3116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 -3.5991 -1.0282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1220 -3.5047 1.3811 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3285 -4.2362 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0807 -0.7660 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3212 1.7394 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3385 0.6914 -1.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7900 -0.1572 -0.3404 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8041 -1.2323 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9238 3.2416 -0.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0206 4.1487 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1865 3.0260 0.7771 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7649 -1.5156 -0.0909 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8160 -0.4976 -2.5481 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3436 1.2004 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 0.1049 -3.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4157 3.3859 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0200 -1.7486 -2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2959 -1.5801 2.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3466 1.8844 -0.3925 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4372 -4.1687 -1.9387 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1633 -4.0009 2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2267 1.2173 3.2804 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5307 -5.3018 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 14 1 0 0 0 0
2 44 1 0 0 0 0
3 14 2 0 0 0 0
4 9 1 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 14 1 0 0 0 0
5 26 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 10 2 0 0 0 0
8 13 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
11 17 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 18 1 0 0 0 0
13 19 2 0 0 0 0
13 20 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 22 2 0 0 0 0
18 38 1 0 0 0 0
19 23 1 0 0 0 0
19 39 1 0 0 0 0
20 24 2 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
22 41 1 0 0 0 0
23 25 2 0 0 0 0
23 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(6-chloro-2-methyl-4-phenylquinolin-3-yl)pentanoic acid
4.2 InChl
InChI=1S/C21H20ClNO2/c1-3-7-16(21(24)25)19-13(2)23-18-11-10-15(22)12-17(18)20(19)14-8-5-4-6-9-14/h4-6,8-12,16H,3,7H2,1-2H3,(H,24,25)
4.3 InChlKey
XRPUJSGGRFQZPJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC(C1=C(N=C2C=CC(=CC2=C1C3=CC=CC=C3)Cl)C)C(=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
