3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
1.2670 0.6985 0.6895 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.5080 -1.9726 -0.5507 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.2448 -0.9690 1.2406 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.3125 -1.9892 1.2734 F 0 0 0 0 0 0 0 0 0 0 0 0
0.6053 -0.2983 1.5199 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2968 2.0902 1.1156 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3057 -0.2957 -0.6995 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9857 0.6164 1.1321 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2667 -0.6471 -0.5492 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1282 2.3802 -0.5470 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4960 0.6330 -0.9118 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9128 0.1905 0.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9308 1.0580 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9505 0.1218 -0.8085 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1067 0.0135 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6317 -0.7699 -0.4262 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2568 0.5712 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4543 0.0840 0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6652 -1.3246 -1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5410 -1.5349 -1.1761 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5001 1.9242 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 2.7798 -0.3978 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3453 -0.6839 0.2198 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8990 -1.4797 -0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4582 0.0368 0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1362 -1.2332 0.5172 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0217 1.3413 -1.5615 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6294 -0.3672 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9585 1.2610 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2539 -1.4812 -2.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9655 -1.7100 -0.2862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5627 -1.9473 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7983 0.7024 1.7979 H 1 0 0 0 0 0 0 0 0 0 0 0
5.2041 -2.1562 -1.9997 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.4944 2.3438 -0.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5470 3.8453 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4054 -0.6603 0.4600 H 1 0 0 0 0 0 0 0 0 0 0 0
7.6156 -2.0655 -1.4078 H 1 0 0 0 0 0 0 0 0 0 0 0
-6.1443 0.6296 -0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1978 0.5993 0.9780 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 11 1 0 0 0 0
1 12 1 0 0 0 0
2 26 1 0 0 0 0
3 26 1 0 0 0 0
4 26 1 0 0 0 0
7 17 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 15 1 0 0 0 0
8 29 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 13 2 0 0 0 0
10 22 1 0 0 0 0
11 13 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
14 19 1 0 0 0 0
15 16 1 0 0 0 0
15 18 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
18 23 1 0 0 0 0
18 33 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 24 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 2 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 26 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
M ISO 4 33 2 34 2 37 2 38 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]methylsulfonyl]-1H-benzimidazole
4.2 InChl
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)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
TVMJMCGRSSSSDJ-QFFDRWTDSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)(=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)(=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
