3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
1.3792 0.6622 1.0478 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.9188 -2.4441 -0.4965 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.9030 -1.6915 -1.0016 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2729 -1.8018 1.0879 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.1802 -0.0186 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -0.0900 1.4387 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 0.1261 -0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2118 2.6897 -0.4405 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8935 0.4274 0.0716 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9453 1.3738 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4832 0.9661 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0726 -0.4018 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7138 -0.2596 -0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1993 0.8593 0.2761 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9602 0.2183 0.5276 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 -1.0114 0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3487 -0.7844 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5125 2.2054 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6723 -0.5098 -1.5894 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4919 3.0722 -0.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2901 -1.0296 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9601 -0.8953 -1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2916 -0.1344 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8555 -1.5282 -0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5461 0.0929 -1.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0029 1.7775 -1.0405 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8267 -0.0882 2.4444 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9341 -1.3776 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9972 -1.1763 1.1689 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 -1.6559 0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6024 -0.8880 2.2084 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.5176 2.5804 0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4258 -0.4082 -2.6414 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.6836 4.1322 -0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2978 -1.3304 0.4307 H 1 0 0 0 0 0 0 0 0 0 0 0
7.7135 -1.0927 -1.9545 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.9885 0.0607 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0544 0.5970 0.0248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 15 1 0 0 0 0
2 24 1 0 0 0 0
3 24 1 0 0 0 0
4 24 1 0 0 0 0
5 14 1 0 0 0 0
5 23 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 27 1 0 0 0 0
7 13 1 0 0 0 0
7 15 2 0 0 0 0
8 10 2 0 0 0 0
8 20 1 0 0 0 0
9 10 1 0 0 0 0
9 14 2 0 0 0 0
9 16 1 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 19 2 0 0 0 0
14 18 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 22 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
21 22 2 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 24 1 0 0 0 0
23 37 1 0 0 0 0
23 38 1 0 0 0 0
M ISO 4 31 2 33 2 35 2 36 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]methylsulfanyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H14F3N3OS/c1-10-13(20-7-6-14(10)23-9-16(17,18)19)8-24-15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/i2D,3D,4D,5D
4.3 InChlKey
CCHLMSUZHFPSFC-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC(F)(F)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)SCC3=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
