3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
-7.9693 -1.7379 -1.5006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.2787 1.7138 -1.9885 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6107 -1.4564 1.4260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5535 0.1671 -0.2565 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5964 0.1127 0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4765 0.1429 0.1668 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4146 0.8947 -0.9613 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9925 0.2376 -0.3398 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5880 0.7330 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5739 -1.1210 -0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1134 0.7636 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0995 -1.0890 -0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6908 -0.5913 0.5334 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3640 1.3117 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3519 -1.0702 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6938 1.3495 0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7499 -1.0795 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7676 0.0979 -0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7882 0.9780 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9806 -0.7032 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5011 -0.6836 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8668 0.1573 0.2358 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6529 -0.6975 -0.5719 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5508 1.0268 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0460 -0.6834 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9436 1.0409 1.1873 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6913 0.1857 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 0.9565 -1.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2950 0.1127 1.8331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2136 1.7412 1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1912 -1.4098 -1.7253 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2845 -1.9262 -0.0575 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5083 1.0594 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4404 1.5253 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4264 -0.4339 -1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4843 -2.0907 -1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7803 -0.5158 0.4431 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4852 -1.3226 1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5489 1.3276 -1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8019 2.2187 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4317 -1.0837 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8420 -1.9909 0.1261 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5127 1.4261 1.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2362 2.2486 0.1249 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6778 -1.1589 -1.2747 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2771 -1.9674 0.1873 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8359 1.4606 -1.5742 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0597 -1.3292 1.5148 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1695 -1.3739 -1.2745 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9996 1.6976 1.7727 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4462 1.7154 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7760 0.2071 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 19 2 0 0 0 0
3 20 2 0 0 0 0
4 8 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 22 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 47 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 21 2 0 0 0 0
20 21 1 0 0 0 0
21 48 1 0 0 0 0
22 23 2 0 0 0 0
22 24 1 0 0 0 0
23 25 1 0 0 0 0
23 49 1 0 0 0 0
24 26 2 0 0 0 0
24 50 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[4-(3-chlorophenyl)piperazin-1-yl]-3-cyclohexyl-1H-pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C20H25ClN4O2/c21-15-5-4-8-17(13-15)23-9-11-24(12-10-23)18-14-19(26)25(20(27)22-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,22,27)
4.3 InChlKey
CHMQQIFPOIZPIJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(CC1)N2C(=O)C=C(NC2=O)N3CCN(CC3)C4=CC(=CC=C4)Cl
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
