3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 60 0 0 0 0 0 0 0999 V2000
4.5191 -0.7464 1.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1188 2.7075 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4285 1.3361 2.3564 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0912 2.6748 -1.8960 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0596 -1.8959 -0.2035 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5456 -0.4894 -0.1813 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4287 -1.7743 -0.6436 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4561 -0.2081 0.9151 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7954 2.0553 0.2462 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7757 -1.6742 1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0209 -2.0685 -1.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6508 -0.4211 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9053 -0.8290 -1.4558 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 -3.0638 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6226 -3.2367 -1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6960 0.3073 -0.1732 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4909 -2.0197 -1.6983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6801 0.1750 0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9032 1.2740 -1.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8857 -0.5136 -0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8224 0.9757 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0453 2.0745 -1.1820 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0050 1.9254 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7743 0.4557 -1.2496 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9305 1.0749 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2318 1.8359 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5659 -1.2767 1.9114 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0458 -2.0503 1.5835 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2775 3.3957 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0580 -1.5389 1.8772 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3998 -2.5425 1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 -2.9510 -1.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5317 -2.1968 -2.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1853 -0.3169 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0145 0.4689 0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2973 0.0158 -1.8046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6603 -1.0441 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2346 -3.9776 0.0863 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4965 -2.9492 0.7520 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0022 -3.4991 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2813 -4.1047 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0397 -2.2100 -2.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8279 -1.1671 -1.8853 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1725 1.4301 -1.9679 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6674 -2.5310 -0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5665 0.8561 1.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1810 2.8150 -1.9656 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3712 0.2912 -2.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2217 -2.0632 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5703 -1.6801 2.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9898 -0.9135 2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8257 -2.6714 2.4559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5771 -2.5043 0.7047 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1314 -2.0064 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6729 2.4700 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3355 3.3349 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7193 3.7740 1.4254 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1610 4.0871 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 28 1 0 0 0 0
2 23 1 0 0 0 0
2 55 1 0 0 0 0
3 25 2 0 0 0 0
4 26 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 17 1 0 0 0 0
7 20 1 0 0 0 0
7 45 1 0 0 0 0
8 20 1 0 0 0 0
8 25 1 0 0 0 0
8 27 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 15 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 21 1 0 0 0 0
19 22 2 0 0 0 0
19 44 1 0 0 0 0
20 24 2 0 0 0 0
21 23 2 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
24 26 1 0 0 0 0
24 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
28 54 1 0 0 0 0
29 56 1 0 0 0 0
29 57 1 0 0 0 0
29 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-[3-[4-(4-hydroxy-2-methoxyphenyl)piperazin-1-yl]propylamino]-1,3-dimethylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C20H29N5O4/c1-22-18(14-19(27)23(2)20(22)28)21-7-4-8-24-9-11-25(12-10-24)16-6-5-15(26)13-17(16)29-3/h5-6,13-14,21,26H,4,7-12H2,1-3H3
4.3 InChlKey
WQYQEWKEJSPSCM-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C(=CC(=O)N(C1=O)C)NCCCN2CCN(CC2)C3=C(C=C(C=C3)O)OC
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
