3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 32 0 0 0 0 0 0 0999 V2000
-0.2055 3.8259 0.1691 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 -0.8964 2.3455 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.9545 -2.5599 0.4544 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.4111 -1.5864 -0.4249 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.4148 1.1799 0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8673 0.6152 -0.3692 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7746 -1.2388 0.1858 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 1.0129 -0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9192 -0.1623 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0895 1.1355 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5554 -0.1073 0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9596 2.2614 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6019 2.2977 0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9326 -0.7372 -0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2892 0.4402 0.0960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0778 -0.5696 0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3719 0.7236 -1.2675 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9488 -1.2961 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2431 -0.0030 -2.0791 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0316 -1.0128 -1.5275 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9741 -3.3226 -0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0322 -1.0158 0.8511 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5110 3.1549 -0.4140 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6312 1.2144 -0.6519 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7747 1.5130 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3092 0.2192 -3.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -1.5683 -2.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8600 -3.9496 -0.1831 H 1 0 0 0 0 0 0 0 0 0 0 0
4.1932 -3.6678 -0.7371 H 1 0 0 0 0 0 0 0 0 0 0 0
4.6243 -3.4104 0.9775 H 1 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
4 14 1 0 0 0 0
4 21 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 14 2 0 0 0 0
8 9 1 0 0 0 0
8 12 2 0 0 0 0
9 11 2 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 22 1 0 0 0 0
12 13 1 0 0 0 0
12 23 1 0 0 0 0
15 16 2 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 25 1 0 0 0 0
18 20 2 0 0 0 0
19 20 1 0 0 0 0
19 26 1 0 0 0 0
20 27 1 0 0 0 0
21 28 1 0 0 0 0
21 29 1 0 0 0 0
21 30 1 0 0 0 0
M ISO 3 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-5-(2,3-dichlorophenoxy)-2-(trideuteriomethylsulfanyl)-1H-benzimidazole
4.2 InChl
InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)/i1D3
4.3 InChlKey
NQPDXQQQCQDHHW-FIBGUPNXSA-N
4.4 Canonical SMILES
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
4.5 lsomeric SMILES
[2H]C([2H])([2H])SC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
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
