3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 52 0 0 0 0 0 0 0999 V2000
2.3708 -5.9006 -0.0807 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.9315 2.9718 -1.0732 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.3056 -0.2966 1.2185 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.5049 3.2510 0.7116 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7048 0.6243 0.0302 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9862 1.6114 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7484 0.4676 -0.6982 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 1.9368 0.6107 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4219 -0.3002 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9214 0.0734 0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 2.5349 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 0.2471 -0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0348 -1.4337 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1853 0.8046 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 2.0885 0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5002 -2.2918 1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2792 0.8711 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6732 -1.9569 -0.6767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2499 1.4084 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3636 1.1392 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6042 -3.6732 1.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4377 1.5413 0.6672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7771 -3.3382 -0.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4084 2.0785 -1.4513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2426 -4.1963 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5022 2.1450 -0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0896 0.8563 1.5838 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7634 -0.3163 -0.4096 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3648 -1.1303 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8713 -1.8169 -2.2568 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2135 2.6489 0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2278 1.8497 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6225 -0.4779 1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2617 -1.2587 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8535 0.2306 1.7151 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6720 2.7525 -1.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1066 3.4823 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5948 0.2910 -1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5180 -0.4373 -0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0114 -1.9033 2.2982 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2428 0.4040 2.0407 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0833 -1.3234 -1.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4217 1.3614 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1855 -4.3299 2.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2825 1.5847 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2733 -3.7322 -1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4460 2.5414 -2.4342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9712 1.2549 2.5816 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3205 -2.4258 -3.0062 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 26 1 0 0 0 0
3 27 1 0 0 0 0
3 28 1 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 20 1 0 0 0 0
7 28 2 0 0 0 0
8 11 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 35 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 16 2 0 0 0 0
13 18 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 21 1 0 0 0 0
16 40 1 0 0 0 0
17 22 1 0 0 0 0
17 41 1 0 0 0 0
18 23 2 0 0 0 0
18 42 1 0 0 0 0
19 24 2 0 0 0 0
19 43 1 0 0 0 0
20 27 2 0 0 0 0
21 25 2 0 0 0 0
21 44 1 0 0 0 0
22 26 2 0 0 0 0
22 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
24 26 1 0 0 0 0
24 47 1 0 0 0 0
27 48 1 0 0 0 0
28 29 1 0 0 0 0
29 30 3 0 0 0 0
30 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-(2-ethynyl-1,3-thiazol-4-yl)methanone
4.2 InChl
InChI=1S/C23H19Cl2N3OS/c1-2-21-26-20(15-30-21)23(29)28-13-11-27(12-14-28)22(16-3-7-18(24)8-4-16)17-5-9-19(25)10-6-17/h1,3-10,15,22H,11-14H2
4.3 InChlKey
XWHYWEHRTWXUFV-UHFFFAOYSA-N
4.4 Canonical SMILES
C#CC1=NC(=CS1)C(=O)N2CCN(CC2)C(C3=CC=C(C=C3)Cl)C4=CC=C(C=C4)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
