3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-1.3398 -0.4659 -1.2956 S 0 0 1 0 0 0 0 0 0 0 0 0
5.3158 2.2298 -0.5059 F 0 0 0 0 0 0 0 0 0 0 0 0
7.2557 1.2428 -0.6512 F 0 0 0 0 0 0 0 0 0 0 0 0
6.3860 1.6650 1.3086 F 0 0 0 0 0 0 0 0 0 0 0 0
4.1889 0.0376 0.7624 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7423 0.8551 -1.6980 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8410 0.7820 -1.2547 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5257 -0.7270 0.3464 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1068 -2.4920 -0.4131 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5911 -0.9237 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8584 -1.2826 0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8445 -0.3997 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9889 -0.1277 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0049 0.7687 -0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7832 -0.1809 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1709 -0.7828 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5034 0.9221 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1962 1.4843 -0.6542 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7995 -0.4454 1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4664 -2.0197 -0.1806 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4078 -2.8301 -0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1970 1.2083 0.2834 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0043 0.2610 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4080 -0.0583 0.0275 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1011 1.2794 0.0469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1166 -1.8131 0.6598 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7737 -0.1309 1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6490 1.3622 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8385 1.4931 0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0281 0.7864 2.1256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3849 1.5516 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3435 2.2190 -1.4376 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.6593 -1.1795 2.1843 H 1 0 0 0 0 0 0 0 0 0 0 0
4.4765 -2.3904 -0.3118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5842 -3.8073 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1425 1.7418 0.2254 H 1 0 0 0 0 0 0 0 0 0 0 0
-7.8007 0.0684 2.0059 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2317 -0.3202 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0504 -0.8148 0.4910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 25 1 0 0 0 0
3 25 1 0 0 0 0
4 25 1 0 0 0 0
5 16 1 0 0 0 0
5 24 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 28 1 0 0 0 0
8 13 2 0 0 0 0
8 15 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
12 16 2 0 0 0 0
12 17 1 0 0 0 0
14 15 1 0 0 0 0
14 18 2 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 23 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
22 23 2 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 25 1 0 0 0 0
24 38 1 0 0 0 0
24 39 1 0 0 0 0
M ISO 4 32 2 33 2 36 2 37 2
4. 国际命名与标识
4.1 IUPAC Name
4,5,6,7-tetradeuterio-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/i2D,3D,4D,5D
4.3 InChlKey
MJIHNNLFOKEZEW-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)S(=O)CC3=NC=CC(=C3C)OCC(F)(F)F)[2H])[2H]
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
