3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 47 0 1 0 0 0 0 0999 V2000
1.5780 0.8464 0.8393 S 0 0 1 0 0 0 0 0 0 0 0 0
1.6613 2.3210 0.5521 O 0 0 0 0 0 0 0 0 0 0 0 0
6.9419 -1.2113 0.7373 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2060 1.0907 0.7996 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9085 -0.0599 -0.0480 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 -0.7891 -0.0912 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2819 1.2883 -1.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3121 0.3929 0.3874 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7974 -0.7765 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 0.3441 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5435 -0.2862 -0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6771 0.6756 0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3772 -0.0083 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8618 0.2141 -0.5525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6823 -1.7319 -0.6928 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0571 -1.4693 -0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6944 -0.6534 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0609 -0.3995 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8738 -0.9149 -0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5226 1.0556 0.4748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1586 -1.8239 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5390 0.6974 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1059 -0.3387 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.8837 0.9078 0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6166 1.5031 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3247 -0.8740 0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2082 1.9962 1.2503 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9503 0.3901 -1.4744 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1286 -1.0731 -0.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9904 1.6094 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3129 -2.6539 -1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6944 -2.2396 -1.0632 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6599 -1.8667 -0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9896 1.8833 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 -2.3330 1.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3871 -1.5173 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7437 -2.5653 0.1908 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5821 0.9742 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0596 -0.7701 -0.5822 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6334 1.6205 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9371 2.3713 -1.8330 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6846 -0.9321 -0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8794 -1.6245 1.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5354 0.0973 1.1033 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
3 18 1 0 0 0 0
3 26 1 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
4 27 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 1 0 0 0 0
6 10 2 0 0 0 0
7 14 2 0 0 0 0
7 25 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 15 1 0 0 0 0
11 12 2 0 0 0 0
11 16 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 17 1 0 0 0 0
15 16 2 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 18 2 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 24 2 0 0 0 0
20 34 1 0 0 0 0
21 35 1 0 0 0 0
21 36 1 0 0 0 0
21 37 1 0 0 0 0
22 25 2 0 0 0 0
22 38 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxy-3-methylpyridin-2-yl)methylsulfinyl]-6-pyrrol-1-yl-1H-benzimidazole
4.2 InChl
InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11H,12H2,1-2H3,(H,21,22)
4.3 InChlKey
HRRXCXABAPSOCP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)N4C=CC=C4)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
