3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 0 0 0 0 0 0999 V2000
-4.1284 2.5762 -0.2240 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.0680 0.9101 0.3855 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1933 0.0215 -1.5592 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2864 -0.5442 0.2426 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1434 0.9059 0.0181 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3581 -0.0191 -0.1982 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 -0.8826 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7283 -0.0974 1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7314 -1.8944 -0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4667 0.4938 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4533 -1.2962 -0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2981 0.0504 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6651 -0.3533 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4593 -1.4802 0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8117 -1.2501 -0.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8160 1.8610 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4793 0.9987 -0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3547 -1.4378 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2986 0.7018 2.0725 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4230 -0.7849 2.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4441 -2.6971 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3152 -2.3692 -0.9813 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 0.9271 1.7642 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7260 1.3058 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6863 -0.6310 -1.6144 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1439 -2.1184 -1.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -2.4888 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5153 -2.0739 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3853 2.4837 0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1392 2.5022 -0.9517 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5161 1.3459 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 16 1 0 0 0 0
3 12 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 2 0 0 0 0
5 17 1 0 0 0 0
6 15 1 0 0 0 0
6 17 2 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 18 1 0 0 0 0
8 10 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 1-(2-chloropyrimidin-4-yl)piperidine-4-carboxylate
4.2 InChl
InChI=1S/C11H14ClN3O2/c1-17-10(16)8-3-6-15(7-4-8)9-2-5-13-11(12)14-9/h2,5,8H,3-4,6-7H2,1H3
4.3 InChlKey
RANXPSAMFSXQAL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1CCN(CC1)C2=NC(=NC=C2)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
