3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
6.1558 2.0912 0.1196 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5370 -1.0780 0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8345 0.2948 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9354 1.5476 -0.8401 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6974 0.4671 1.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3835 -0.0020 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3937 1.9113 -1.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1256 0.8743 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5448 -0.2840 -0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1149 -0.6002 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3093 -1.9060 -0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7687 0.4606 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6673 -2.1034 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0776 0.1692 -0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -2.9995 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0982 -3.4031 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0703 1.2128 0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1129 -4.2887 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2234 -4.4903 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 2.5020 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4077 0.9368 -0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6557 3.5104 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3669 1.9452 -0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9908 3.2320 0.2005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2337 -0.5577 -0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4333 2.3935 -0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4469 1.3935 -1.8074 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7191 -0.4685 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2570 1.2304 1.9509 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9558 0.8395 0.9677 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3513 -0.8685 1.0797 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8645 1.1403 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 2.8456 -1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6898 1.0541 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6301 0.0558 0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9937 -1.0653 -1.4601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5261 0.5959 -1.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1228 2.3177 -0.1108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4288 1.4671 -0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6254 -2.8906 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1403 -3.5875 0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7962 -5.1312 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5892 -5.4928 0.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6736 2.7576 0.6626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7334 -0.0520 -0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3646 4.5110 0.7986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4063 1.7295 -0.4143 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7379 4.0169 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 8 1 0 0 0 0
1 38 1 0 0 0 0
2 13 1 0 0 0 0
2 14 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 25 1 0 0 0 0
4 7 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 9 1 0 0 0 0
6 30 1 0 0 0 0
6 31 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 1 0 0 0 0
11 15 2 0 0 0 0
12 14 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
16 41 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
20 22 1 0 0 0 0
20 44 1 0 0 0 0
21 23 2 0 0 0 0
21 45 1 0 0 0 0
22 24 2 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
23 47 1 0 0 0 0
24 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenyl-4-(2-piperidin-4-ylethyl)quinoline
4.2 InChl
InChI=1S/C22H24N2/c1-2-6-18(7-3-1)22-16-19(11-10-17-12-14-23-15-13-17)20-8-4-5-9-21(20)24-22/h1-9,16-17,23H,10-15H2
4.3 InChlKey
AMEWZCMTSIONOX-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNCCC1CCC2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4
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
