3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
3.2802 0.1309 -0.1946 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5733 0.9251 1.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9578 -0.0716 0.0067 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2721 0.7902 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0410 2.8648 -0.2922 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0290 -0.5060 -1.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 0.2760 1.3011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8914 0.5028 -1.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2101 1.2732 1.1012 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2693 -0.5602 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0806 0.6572 0.3943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9718 0.1493 -0.7107 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3623 0.3006 -0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4726 -1.9357 0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6586 -0.2140 -0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7691 -2.4505 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8621 -1.5896 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2283 -0.3356 -1.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 1.7169 -0.1987 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5952 -0.3278 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3986 0.8083 -0.6313 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 -1.4567 0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6694 0.8154 -0.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3329 -1.4497 0.7142 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1365 -0.3136 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5525 -0.6023 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6179 -1.4896 -0.7866 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0909 0.7172 1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9696 -0.6380 1.7749 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1710 0.1271 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2795 1.4533 -1.5901 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6016 2.2343 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7034 1.4554 2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6624 -0.8625 -0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9191 0.8308 -1.5659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6338 -2.6220 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5220 0.4429 -0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9277 -3.5214 0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8714 -1.9904 0.0479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9643 -1.3503 -1.4758 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2106 0.3097 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0449 1.6948 -1.1511 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4449 -2.3470 0.2232 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2948 1.7001 -0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6966 -2.3285 1.2386 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1257 -0.3081 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 18 1 0 0 0 0
2 11 2 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
5 19 3 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 14 2 0 0 0 0
11 12 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 19 1 0 0 0 0
14 16 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
16 17 2 0 0 0 0
16 38 1 0 0 0 0
17 39 1 0 0 0 0
18 20 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 25 2 0 0 0 0
23 44 1 0 0 0 0
24 25 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile
4.2 InChl
InChI=1S/C20H21N3O2/c21-14-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)16-25-15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2
4.3 InChlKey
LTPGKAICNBCBPT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=CC=CC=C2C#N)C(=O)COCC3=CC=CC=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
