3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
7.1128 1.5565 -0.9946 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.1925 -2.6912 0.3683 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5808 1.6316 0.5294 F 0 0 0 0 0 0 0 0 0 0 0 0
3.0582 -0.5340 2.5312 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4911 0.8896 -0.6833 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7649 -0.3273 0.5949 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3020 0.9164 -0.4256 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2696 -0.1968 0.3276 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9177 -1.9111 -0.5801 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2826 1.0408 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7995 0.8011 -1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5103 -0.1407 1.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6262 -0.3784 -0.8648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2834 2.0015 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9531 -0.5115 1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 2.0803 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1944 -0.7045 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1078 3.3093 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 0.3947 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5897 -1.9913 0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5182 0.9930 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3627 3.3477 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0878 2.1718 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1468 0.2059 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7676 -2.1801 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5462 -1.0816 -0.8991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0103 -1.5356 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1564 -3.8777 -0.3098 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9984 -3.2783 -0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2272 1.0733 1.3172 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2553 1.9740 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3721 1.7295 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6355 0.6620 -2.4568 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7015 0.0109 2.3878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0632 -1.0705 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1288 -1.3265 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -0.3870 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4526 1.8653 -2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7422 2.9494 -1.0852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5359 4.2215 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9899 -2.8538 0.4665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7747 4.2923 0.7977 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0674 2.1981 1.0793 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0783 -3.1826 -0.8144 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4614 -1.2443 -1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1680 -0.0312 0.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4333 -4.9216 -0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 -3.7977 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 27 1 0 0 0 0
2 28 1 0 0 0 0
3 19 1 0 0 0 0
4 15 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
7 16 2 0 0 0 0
7 21 1 0 0 0 0
8 21 1 0 0 0 0
8 27 1 0 0 0 0
8 46 1 0 0 0 0
9 27 2 0 0 0 0
9 29 1 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
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 17 1 0 0 0 0
16 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 24 1 0 0 0 0
20 25 2 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
23 43 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
28 29 2 0 0 0 0
28 47 1 0 0 0 0
29 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3-chloro-2-fluorophenyl)-[4-[[6-(1,3-thiazol-2-ylamino)pyridin-2-yl]methyl]piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C20H19ClFN5OS/c21-16-5-2-4-15(18(16)22)19(28)27-10-8-26(9-11-27)13-14-3-1-6-17(24-14)25-20-23-7-12-29-20/h1-7,12H,8-11,13H2,(H,23,24,25)
4.3 InChlKey
YCRFPWKUUNKNDN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC2=NC(=CC=C2)NC3=NC=CS3)C(=O)C4=C(C(=CC=C4)Cl)F
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
