3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
-0.8243 -3.7099 1.6235 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7.2523 3.8604 1.0917 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3135 2.4975 1.0602 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.3756 -3.0089 -1.8260 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1077 -1.0259 -0.8635 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3020 -1.5407 -1.1225 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6205 -0.9149 2.0351 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5671 1.4730 -0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8107 3.2785 -1.4319 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6294 -2.1779 -1.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1954 -0.7470 0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2281 -1.9131 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7778 -0.4638 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4640 -1.2658 -0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9516 -2.1527 -1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1623 0.0166 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8604 -1.7481 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9100 0.7020 -0.9628 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0616 0.5195 1.2921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7303 -0.6881 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8696 -2.3919 1.2621 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5571 1.8900 -0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7087 1.7075 1.6317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5828 -0.3137 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4564 2.3927 0.6742 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7606 -1.9410 2.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5022 0.7728 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3717 1.1827 1.6309 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4873 2.4058 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1848 3.3043 -2.7492 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2982 -2.3652 -2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6182 -3.0840 -1.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1699 -1.5918 0.9560 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5041 0.1409 0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2458 -1.0828 -2.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8661 -2.7976 -2.7237 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1139 -0.3128 0.6068 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7598 0.4592 -0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0693 -1.7504 -1.1512 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4773 -1.9668 0.4739 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9945 0.3225 -1.9776 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4977 -0.0105 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7269 -0.1816 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1354 2.4139 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6243 2.0857 2.6473 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8177 -2.4002 3.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5129 0.8027 2.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5361 3.9718 -1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1110 3.4961 -2.6607 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6289 4.1015 -3.3524 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3399 2.3527 -3.2670 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 25 1 0 0 0 0
3 28 1 0 0 0 0
3 29 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 24 2 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 29 2 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 48 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 17 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 41 1 0 0 0 0
19 23 2 0 0 0 0
19 42 1 0 0 0 0
20 24 1 0 0 0 0
20 43 1 0 0 0 0
21 26 2 0 0 0 0
22 25 2 0 0 0 0
22 44 1 0 0 0 0
23 25 1 0 0 0 0
23 45 1 0 0 0 0
24 27 1 0 0 0 0
26 46 1 0 0 0 0
27 28 2 0 0 0 0
28 47 1 0 0 0 0
30 49 1 0 0 0 0
30 50 1 0 0 0 0
30 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[5-chloro-2-[2-(methylamino)-1,3-thiazol-4-yl]pyridin-4-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
4.2 InChl
InChI=1S/C21H21Cl2N5OS/c1-24-21-26-19(13-30-21)18-10-16(17(23)11-25-18)20(29)28-8-6-27(7-9-28)12-14-2-4-15(22)5-3-14/h2-5,10-11,13H,6-9,12H2,1H3,(H,24,26)
4.3 InChlKey
MVXAYIXYYOVALX-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC1=NC(=CS1)C2=NC=C(C(=C2)C(=O)N3CCN(CC3)CC4=CC=C(C=C4)Cl)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
