3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 1 0 0 0 0 0999 V2000
-0.2984 -2.1424 2.3810 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2133 -2.2888 -2.2104 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5036 2.3205 0.8057 N 0 0 2 0 0 0 0 0 0 0 0 0
-3.3383 -0.2914 -1.4419 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4547 -0.2590 -0.0156 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2926 0.1017 0.2791 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 1.5663 -1.6342 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6959 -0.3335 -1.5506 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4591 1.8506 -0.6767 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.4077 2.3212 0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0648 2.4756 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7588 2.2407 1.8047 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3863 2.9115 1.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3810 0.3505 -0.6872 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8308 2.9152 0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8697 2.0421 0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4513 -1.6371 -0.0742 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 -1.6656 -1.5509 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3626 0.9061 0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3909 2.3258 -1.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3302 -2.3664 -0.7856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3861 -2.3349 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7221 0.4852 -0.9382 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6049 -3.1637 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4470 -3.6473 1.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0678 -3.1697 2.4812 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2161 -1.5131 -0.9334 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8832 2.1645 -1.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3377 1.7404 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6860 3.3648 0.2299 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4121 2.0090 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1335 3.5412 -0.8043 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4103 2.7235 2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6630 1.1920 2.1121 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4978 3.9920 1.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9556 2.7719 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1408 3.0326 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8504 3.9283 0.4537 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0366 0.2538 -1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0185 0.5944 1.8153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0706 3.1961 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3099 -3.4497 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7289 -3.4144 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2892 -4.3105 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5283 -3.3742 3.4374 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0240 -0.0518 -2.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4240 -2.2457 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7164 -1.2792 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9535 -1.9824 -1.5921 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 26 1 0 0 0 0
2 18 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 18 1 0 0 0 0
4 39 1 0 0 0 0
5 14 2 0 0 0 0
5 17 1 0 0 0 0
6 19 2 0 0 0 0
6 23 1 0 0 0 0
7 20 1 0 0 0 0
7 23 2 0 0 0 0
8 23 1 0 0 0 0
8 27 1 0 0 0 0
8 46 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 14 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 13 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
15 16 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 20 2 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 21 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 26 2 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-[[2-(methylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
4.2 InChl
InChI=1S/C19H22N6OS/c1-20-19-21-9-13(10-22-19)11-25-6-2-4-14(12-25)18-23-15(8-17(26)24-18)16-5-3-7-27-16/h3,5,7-10,14H,2,4,6,11-12H2,1H3,(H,20,21,22)(H,23,24,26)
4.3 InChlKey
ZSXCVAIJFUEGJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC=C(C=N1)CN2CCCC(C2)C3=NC(=CC(=O)N3)C4=CC=CS4
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
