3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 0 0 0 0 0 0999 V2000
-0.0573 0.8184 0.7749 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.4358 -0.1780 1.7673 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3225 2.2274 1.0272 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1089 -1.2384 -0.3012 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5385 -2.0662 1.1067 O 0 5 0 0 0 0 0 0 0 0 0 0
-5.8757 -2.0949 -1.0622 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3528 -0.5079 0.6069 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3979 1.6148 -0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8253 1.7561 -0.4655 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3462 -1.6009 -0.0402 N 0 3 0 0 0 0 0 0 0 0 0 0
-0.8691 0.3720 -0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6451 0.6472 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3455 0.4936 -0.5235 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1298 -0.6410 -0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6486 -0.2699 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6511 1.0616 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4943 -0.4688 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0252 0.8147 -0.1221 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7841 -1.0804 0.2035 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5208 -2.0024 -0.4694 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8487 1.6353 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1562 1.8841 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9674 -0.4931 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0013 0.8405 -0.6704 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 1.0689 0.0979 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0139 -2.5927 0.1336 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5496 1.0866 -1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5240 -0.6180 -1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9866 -1.3823 0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6909 -2.1053 0.5377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -2.1891 -1.4798 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7036 -2.1066 0.2516 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2158 -2.8155 -0.2435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8853 2.6705 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5057 2.9111 -0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9334 1.2751 -1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0734 0.6241 -0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7999 0.6562 1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7037 2.1408 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0103 -3.0352 0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3404 -3.1752 -0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7440 -2.6585 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
4 23 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
6 10 2 0 0 0 0
7 12 1 0 0 0 0
7 15 1 0 0 0 0
7 29 1 0 0 0 0
8 12 2 0 0 0 0
8 16 1 0 0 0 0
9 13 2 0 0 0 0
9 22 1 0 0 0 0
10 17 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 20 1 0 0 0 0
15 16 2 0 0 0 0
15 19 1 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
18 22 2 0 0 0 0
18 25 1 0 0 0 0
19 23 2 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
20 33 1 0 0 0 0
21 24 2 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
23 24 1 0 0 0 0
24 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
M CHG 2 5 -1 10 1
4. 国际命名与标识
4.1 IUPAC Name
2-[(3,5-dimethyl-4-nitropyridin-2-yl)methylsulfonyl]-6-methoxy-1H-benzimidazole
4.2 InChl
InChI=1S/C16H16N4O5S/c1-9-7-17-14(10(2)15(9)20(21)22)8-26(23,24)16-18-12-5-4-11(25-3)6-13(12)19-16/h4-7H,8H2,1-3H3,(H,18,19)
4.3 InChlKey
MNPWGADZIZGHLI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1[N+](=O)[O-])C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC
4.5 lsomeric SMILES
-
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
