3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
2.9726 2.1929 -0.7202 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.1521 1.9113 -0.4631 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.6158 -0.0422 0.1378 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7848 0.7752 -1.2255 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6078 -0.6043 -1.0024 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8344 0.1766 1.2729 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4306 -1.1477 -2.0885 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5325 0.1614 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7928 -1.1763 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6521 1.0961 0.9341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3811 -1.0025 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2390 1.2655 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8802 -0.0726 0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2193 -0.1416 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5111 0.2419 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7375 -0.6696 -0.9531 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4459 -0.2860 0.1644 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8870 -0.3421 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6974 0.7294 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4635 -1.5179 0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0843 0.6251 -0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -1.6220 0.8390 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6608 -0.5506 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3638 -1.8485 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7164 -1.6833 0.8699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5712 0.6893 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1210 2.0837 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8952 -1.9868 -0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4116 -0.6748 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6633 1.8647 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2560 1.8339 -0.5695 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4237 0.8688 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7409 -0.5260 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5205 -0.7440 0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3346 0.1408 -1.8040 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9149 0.9343 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9849 0.6020 2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3600 -0.7948 -2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8642 -1.4233 -2.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8487 -2.3642 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2994 -2.5375 1.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7398 -0.6501 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 21 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 14 1 0 0 0 0
4 8 1 0 0 0 0
4 35 1 0 0 0 0
4 36 1 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 15 1 0 0 0 0
6 17 2 0 0 0 0
7 16 1 0 0 0 0
7 38 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 15 2 0 0 0 0
15 37 1 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
20 40 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-(4-amino-4-methylpiperidin-1-yl)-3-(2,3-dichlorophenyl)pyrazin-2-amine
4.2 InChl
InChI=1S/C16H19Cl2N5/c1-16(20)5-7-23(8-6-16)12-9-21-14(15(19)22-12)10-3-2-4-11(17)13(10)18/h2-4,9H,5-8,20H2,1H3,(H2,19,22)
4.3 InChlKey
YGUFCDOEKKVKJK-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(CCN(CC1)C2=CN=C(C(=N2)N)C3=C(C(=CC=C3)Cl)Cl)N
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
