3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
1.4715 -1.3160 -0.5815 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 2.7461 0.6991 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8949 2.0382 0.9711 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.0947 2.3270 -1.0418 F 0 0 0 0 0 0 0 0 0 0 0 0
0.8228 -0.8325 -1.7925 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7926 -2.7296 -0.4480 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1149 0.4131 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5192 -3.4352 0.6992 O 0 5 0 0 0 0 0 0 0 0 0 0
3.7286 -0.5218 0.7857 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3517 -2.5178 0.3957 N 0 3 0 0 0 0 0 0 0 0 0 0
3.4175 0.4735 -1.1771 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4256 -0.8612 0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9864 -1.1855 0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9398 -0.4054 -0.3248 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8983 -0.1892 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7858 0.3393 0.6404 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1989 -0.5396 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5688 0.9487 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4869 1.2472 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6464 -2.8549 0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5773 -1.8777 -0.2854 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8798 0.6288 1.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4877 1.9063 -1.0541 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7843 1.5841 0.9815 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5937 2.2127 -0.2514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2889 0.4904 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7903 1.9112 0.2057 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7454 -1.4188 1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5863 0.1979 0.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 -1.1331 1.5741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2625 1.5711 1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6117 1.4086 -0.5547 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 1.9152 -0.2972 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8625 -3.9133 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5847 -2.1752 -0.5605 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0255 0.1396 2.4131 H 1 0 0 0 0 0 0 0 0 0 0 0
5.3484 2.4002 -2.0103 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6520 1.8417 1.5838 H 1 0 0 0 0 0 0 0 0 0 0 0
7.3141 2.9511 -0.5939 H 1 0 0 0 0 0 0 0 0 0 0 0
-5.0781 0.1797 1.2319 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0532 -0.1729 -0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 12 1 0 0 0 0
1 14 1 0 0 0 0
2 27 1 0 0 0 0
3 27 1 0 0 0 0
4 27 1 0 0 0 0
7 17 1 0 0 0 0
7 26 1 0 0 0 0
8 10 1 0 0 0 0
9 14 1 0 0 0 0
9 16 1 0 0 0 0
9 30 1 0 0 0 0
10 13 2 0 0 0 0
10 20 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
15 17 2 0 0 0 0
15 19 1 0 0 0 0
16 18 1 0 0 0 0
16 22 2 0 0 0 0
17 21 1 0 0 0 0
18 23 2 0 0 0 0
19 31 1 0 0 0 0
19 32 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 24 1 0 0 0 0
22 36 1 0 0 0 0
23 25 1 0 0 0 0
23 37 1 0 0 0 0
24 25 2 0 0 0 0
24 38 1 0 0 0 0
25 39 1 0 0 0 0
26 27 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
M CHG 2 8 -1 10 1
M ISO 4 36 2 37 2 38 2 39 2
4. 国际命名与标识
4.1 IUPAC Name
4,5,6,7-tetradeuterio-2-[[3-methyl-1-oxido-4-(2,2,2-trifluoroethoxy)pyridin-1-ium-2-yl]methylsulfonyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H14F3N3O4S/c1-10-13(22(23)7-6-14(10)26-9-16(17,18)19)8-27(24,25)15-20-11-4-2-3-5-12(11)21-15/h2-7H,8-9H2,1H3,(H,20,21)/i2D,3D,4D,5D
4.3 InChlKey
RQCPAMTYJRPELQ-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=C(C=C[N+](=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)[O-])OCC(F)(F)F
4.5 lsomeric SMILES
[2H]C1=C(C(=C2C(=C1[2H])NC(=N2)S(=O)(=O)CC3=[N+](C=CC(=C3C)OCC(F)(F)F)[O-])[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
