3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
0.0424 -0.1348 -1.0278 S 0 0 0 0 0 0 0 0 0 0 0 0
-5.2550 1.5558 -0.2998 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4881 0.3649 -0.4168 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6923 0.1548 -1.3849 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8960 -1.8312 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1339 -0.3022 0.7172 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1141 0.5737 0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3727 -0.5856 0.2536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8908 -0.5105 0.4987 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4805 0.4463 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0555 -0.8186 -0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8750 0.1179 -0.6918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4998 -0.1692 0.6176 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6820 -0.1018 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4734 1.9191 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2273 -1.9155 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2002 0.3052 -1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4925 -0.2798 1.6059 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5134 -1.0082 -0.4231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1753 0.1915 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8299 -0.0957 1.2332 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8326 2.1241 0.8735 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 -1.4809 0.8708 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6560 0.2192 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5855 0.3392 -2.3734 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8965 2.0421 1.0750 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8259 2.0840 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1979 2.7388 0.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6151 -2.9292 -0.0416 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4606 0.5281 -2.1148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2341 -0.5027 2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0729 -0.8436 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8823 -0.3214 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7312 -2.0225 -0.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6003 -0.1808 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2600 3.0948 0.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0817 2.2763 1.6555 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 1.4834 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0306 0.2538 0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 22 1 0 0 0 0
3 20 1 0 0 0 0
3 39 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
4 25 1 0 0 0 0
5 8 2 0 0 0 0
5 16 1 0 0 0 0
6 13 1 0 0 0 0
6 14 2 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 15 1 0 0 0 0
8 9 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 16 2 0 0 0 0
11 19 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 18 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
16 29 1 0 0 0 0
17 20 2 0 0 0 0
17 30 1 0 0 0 0
18 21 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfanyl]-3H-benzimidazol-5-ol
4.2 InChl
InChI=1S/C16H17N3O2S/c1-9-7-17-14(10(2)15(9)21-3)8-22-16-18-12-5-4-11(20)6-13(12)19-16/h4-7,20H,8H2,1-3H3,(H,18,19)
4.3 InChlKey
QAPIOBRWGYAHRI-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CSC2=NC3=C(N2)C=C(C=C3)O
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
