3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 56 0 0 0 0 0 0 0999 V2000
4.8656 -2.9323 0.6889 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.9673 -0.1928 -0.2876 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4333 2.0540 1.1183 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.0991 0.1117 -1.7019 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.8301 -1.5668 0.1640 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8833 0.8631 -0.1342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3362 -0.3406 0.0277 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9544 -2.2770 0.4611 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8850 0.6415 1.2068 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5286 -0.1935 -1.0836 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7447 1.6567 0.3213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4689 -1.1208 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6755 0.7611 0.9428 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1684 1.1549 0.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9119 -0.9543 0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2836 0.2984 -0.2275 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6088 0.7365 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0347 -0.1547 0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2815 -0.7509 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3661 -2.1093 0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4645 0.0757 0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1836 -2.8215 0.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.3726 0.5085 0.5459 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0890 0.2536 -1.1706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 1.0644 -1.2136 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6809 1.6640 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5939 -0.3875 -2.4222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9852 1.4231 1.1261 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8866 2.5347 -0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1363 0.3029 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3936 -0.7819 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0593 2.4169 1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3428 2.1798 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9028 -1.7123 0.3269 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1362 -1.8155 -1.2697 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1919 1.3829 1.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0470 0.3348 1.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0931 -0.7484 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3044 0.3911 -1.3189 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8103 1.7888 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6198 0.6127 1.4411 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9533 0.9016 -0.1971 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1799 -3.8847 0.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2674 -0.0154 0.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2479 0.3730 1.6218 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.4395 1.5682 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7394 1.2334 -2.1524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6145 -1.4785 -2.3354 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5742 -0.0597 -2.6491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2153 -0.1224 -3.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2964 1.8632 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6289 2.1659 -0.7761 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3712 2.5572 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6099 3.5574 -0.3349 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 4 2 0 0 0 0
2 5 2 0 0 0 0
2 17 1 0 0 0 0
2 23 1 0 0 0 0
3 14 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
8 15 2 0 0 0 0
8 22 1 0 0 0 0
9 21 1 0 0 0 0
9 28 2 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 16 1 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 2 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
20 22 2 0 0 0 0
21 24 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 2 0 0 0 0
25 47 1 0 0 0 0
26 28 1 0 0 0 0
26 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[5-chloro-4-(3,5-dimethylpyridin-2-yl)pyridin-2-yl]piperazin-1-yl]-3-methylsulfonylpropan-1-one
4.2 InChl
InChI=1S/C20H25ClN4O3S/c1-14-10-15(2)20(23-12-14)16-11-18(22-13-17(16)21)24-5-7-25(8-6-24)19(26)4-9-29(3,27)28/h10-13H,4-9H2,1-3H3
4.3 InChlKey
BBVNTTZIOTWDSV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=C(N=C1)C2=CC(=NC=C2Cl)N3CCN(CC3)C(=O)CCS(=O)(=O)C)C
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
