3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 41 0 0 0 0 0 0 0999 V2000
-1.8503 0.4537 0.0424 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2367 -1.7608 0.1490 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6661 2.8473 0.1354 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0948 -3.3802 0.0638 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8673 3.5279 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3050 -0.8335 0.0855 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 0.2773 -0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9063 0.1215 0.0264 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 1.6230 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1164 -0.9816 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4280 -1.1007 0.0658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2983 1.4670 0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3819 -0.0552 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3252 1.1447 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7284 -1.6374 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0266 -0.1509 -1.2383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0945 -0.1231 1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6134 0.5956 -0.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8151 -0.7735 -0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1373 -0.3869 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4109 -0.3176 -1.2753 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4789 -0.2897 1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6568 -2.3060 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1647 2.6049 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6172 -0.5659 -0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2111 2.2125 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8880 -2.7077 0.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4728 -0.0974 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5940 -0.0480 2.1385 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4700 1.2527 -0.3574 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6031 2.9155 0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1020 3.6884 0.1453 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8242 -1.1758 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9125 -0.3904 -2.2366 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0337 -0.3406 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9222 -1.1403 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1129 0.4095 -0.1543 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9728 -1.1151 0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 7 1 0 0 0 0
1 9 1 0 0 0 0
2 6 2 0 0 0 0
2 11 1 0 0 0 0
3 9 1 0 0 0 0
3 31 1 0 0 0 0
3 32 1 0 0 0 0
4 23 3 0 0 0 0
5 24 3 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 14 2 0 0 0 0
8 10 2 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 12 2 0 0 0 0
10 23 1 0 0 0 0
11 15 2 0 0 0 0
12 24 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 1 0 0 0 0
14 26 1 0 0 0 0
15 19 1 0 0 0 0
15 27 1 0 0 0 0
16 21 1 0 0 0 0
16 28 1 0 0 0 0
17 22 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 30 1 0 0 0 0
19 33 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
20 25 1 0 0 0 0
21 34 1 0 0 0 0
22 35 1 0 0 0 0
25 36 1 0 0 0 0
25 37 1 0 0 0 0
25 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-amino-3-(4-methylphenyl)pyrido[1,2-a]benzimidazole-2,4-dicarbonitrile
4.2 InChl
InChI=1S/C20H13N5/c1-12-6-8-13(9-7-12)18-14(10-21)19(23)25-17-5-3-2-4-16(17)24-20(25)15(18)11-22/h2-9H,23H2,1H3
4.3 InChlKey
FNESYDFRCQEEKA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=C(C=C1)C2=C(C3=NC4=CC=CC=C4N3C(=C2C#N)N)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
