3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 53 0 0 0 0 0 0 0999 V2000
0.6056 0.9010 0.2787 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3593 0.2073 -0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6387 -0.4202 -0.5694 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4421 0.6417 1.4571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0374 0.0506 -0.8370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9137 0.9405 1.1621 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4961 0.3284 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 0.6647 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6938 1.0212 -0.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7321 -0.0084 -0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1526 0.8032 -0.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4745 -0.7250 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4138 0.4840 -1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8429 -0.9402 0.6022 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7821 0.2685 -1.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8755 1.8392 0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4967 -0.4434 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 -0.6518 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7734 0.3416 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2141 1.5974 0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6073 -1.7007 1.6322 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4942 -1.8993 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1254 0.0651 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8384 -2.1744 -0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6554 -1.1912 0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3382 -0.4014 1.7852 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 1.2796 2.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4697 0.2440 -1.7507 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9156 -1.0122 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0551 2.0165 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5006 0.6699 2.0474 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7942 -0.3913 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5841 1.3372 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9744 -0.3784 0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0969 1.2894 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4842 0.3987 -1.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5293 2.0609 -0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9727 -1.1269 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8933 1.0543 -2.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4362 2.8077 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2922 0.6581 -2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5629 -0.6018 -0.6639 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8190 2.3943 0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4907 -2.1813 1.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9337 -1.0273 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9933 -2.4953 2.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8752 -2.6865 -0.9993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7736 0.8277 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2435 -3.1575 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7006 -1.4011 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
1 8 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 11 2 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 26 1 0 0 0 0
4 27 1 0 0 0 0
5 7 1 0 0 0 0
5 28 1 0 0 0 0
5 29 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 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
9 37 1 0 0 0 0
10 12 1 0 0 0 0
10 13 2 0 0 0 0
11 16 1 0 0 0 0
12 14 2 0 0 0 0
12 38 1 0 0 0 0
13 15 1 0 0 0 0
13 39 1 0 0 0 0
14 17 1 0 0 0 0
14 21 1 0 0 0 0
15 17 2 0 0 0 0
15 41 1 0 0 0 0
16 20 2 0 0 0 0
16 40 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 22 2 0 0 0 0
19 20 1 0 0 0 0
19 23 2 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 24 1 0 0 0 0
22 47 1 0 0 0 0
23 25 1 0 0 0 0
23 48 1 0 0 0 0
24 25 2 0 0 0 0
24 49 1 0 0 0 0
25 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[4-(3-methylphenyl)piperazin-1-yl]ethyl]quinoline
4.2 InChl
InChI=1S/C22H25N3/c1-18-5-4-7-21(17-18)25-15-13-24(14-16-25)12-11-20-10-9-19-6-2-3-8-22(19)23-20/h2-10,17H,11-16H2,1H3
4.3 InChlKey
UJNWGFBJUHIJKK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CCC3=NC4=CC=CC=C4C=C3
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
