3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
5.6902 0.0434 -1.0833 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.2008 -3.2133 -0.2667 S 0 0 0 0 0 0 0 0 0 0 0 0
1.5162 1.2504 2.8690 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8836 -2.8269 -0.1581 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6850 -0.5292 -0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8189 1.6817 -1.1767 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3531 -1.1174 1.3652 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.9250 2.8438 0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6261 -0.2125 -1.6077 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3953 0.6680 -0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0943 -1.7335 -0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7352 1.1631 -1.8234 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5919 0.6485 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0022 -0.5116 0.7813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2208 -1.7315 0.5985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3974 -0.9525 -2.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1995 1.8320 -2.6352 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2372 -0.6851 1.6254 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3179 -0.2738 -3.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2257 1.0988 -3.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0993 -3.0238 1.1507 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3271 1.8591 0.3890 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1609 -2.3198 0.6959 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 -0.2157 1.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4767 0.9555 1.9478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4045 -0.4980 0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 1.8444 1.7652 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4638 0.3911 0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5297 1.5621 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3930 2.0024 2.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5780 -2.6290 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4784 -2.0266 -2.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1224 2.9019 -2.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8106 0.2375 1.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9083 -1.4223 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 -1.0372 2.6273 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1137 -0.8339 -3.5159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9513 1.6033 -3.8638 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1900 -4.0172 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5954 -2.5126 1.9811 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6629 -0.8447 2.0608 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4184 -1.3809 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5942 2.7584 2.3501 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3492 2.2638 0.6964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2936 2.1342 3.2556 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1325 1.4717 1.6156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7100 2.9894 2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 21 1 0 0 0 0
3 25 1 0 0 0 0
3 30 1 0 0 0 0
4 23 2 0 0 0 0
5 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
7 41 1 0 0 0 0
8 22 3 0 0 0 0
9 12 1 0 0 0 0
9 16 2 0 0 0 0
10 13 1 0 0 0 0
11 15 2 0 0 0 0
12 17 2 0 0 0 0
13 14 2 0 0 0 0
13 22 1 0 0 0 0
14 15 1 0 0 0 0
14 18 1 0 0 0 0
15 31 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 20 2 0 0 0 0
19 37 1 0 0 0 0
20 38 1 0 0 0 0
21 23 1 0 0 0 0
21 39 1 0 0 0 0
21 40 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
26 28 2 0 0 0 0
26 42 1 0 0 0 0
27 29 2 0 0 0 0
27 43 1 0 0 0 0
28 29 1 0 0 0 0
29 44 1 0 0 0 0
30 45 1 0 0 0 0
30 46 1 0 0 0 0
30 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(5-chloro-2-methoxyphenyl)-2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylacetamide
4.2 InChl
InChI=1S/C22H17ClN4O2S/c1-13-9-21(27-18-6-4-3-5-16(18)26-22(27)15(13)11-24)30-12-20(28)25-17-10-14(23)7-8-19(17)29-2/h3-10H,12H2,1-2H3,(H,25,28)
4.3 InChlKey
ZBVKHAFBHDAPNL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)SCC(=O)NC4=C(C=CC(=C4)Cl)OC)C#N
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
