3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-6.7604 0.3983 -0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4812 -0.5281 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3982 1.7679 0.0603 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6707 -0.0042 0.0528 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4615 -0.9542 -0.0410 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1702 1.4330 0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5362 -0.3837 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9262 0.8607 -0.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5758 -1.5665 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5412 1.1730 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1950 -1.2469 0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8998 -0.7036 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2811 0.1662 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7957 -0.7536 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5132 1.5605 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3839 0.4928 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8233 0.6702 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9120 -0.4844 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4471 -1.8973 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6728 -0.1717 1.2952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5720 1.7338 -0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8443 0.7060 -1.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4773 -1.8215 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9807 -2.4515 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6210 1.4960 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1386 2.0132 -0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5544 -2.1108 0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2504 -1.1415 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3376 -1.5880 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8263 -0.8824 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6215 0.1730 -0.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3698 -1.6720 -0.1173 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8675 2.5849 0.1530 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2450 0.0989 -0.9688 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2746 -0.0110 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1054 -2.4971 0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0763 -2.3891 -1.1046 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5405 -1.9011 -0.2176 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 31 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 14 2 0 0 0 0
6 13 2 0 0 0 0
6 15 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
14 16 1 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 33 1 0 0 0 0
16 17 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[4-(hydroxymethyl)piperidin-1-yl]pyrimidine-5-carboxylate
4.2 InChl
InChI=1S/C13H19N3O3/c1-2-19-12(18)11-7-14-13(15-8-11)16-5-3-10(9-17)4-6-16/h7-8,10,17H,2-6,9H2,1H3
4.3 InChlKey
NPJBMYLMWPCRIY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=CN=C(N=C1)N2CCC(CC2)CO
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
