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
-3.2356 0.8246 2.4996 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.6740 0.6624 -0.5409 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.4343 -0.4747 -0.1966 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1976 -2.1250 0.6324 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0170 0.2815 -0.3033 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1338 -0.0609 -0.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6156 0.2533 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3813 -1.1080 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1486 1.1423 0.5258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3906 0.1565 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5684 1.1041 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9802 -1.0041 0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4204 -1.7125 0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 1.1907 -0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8822 -0.7325 0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3844 1.9090 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3303 -0.3692 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0138 0.3326 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9782 -0.7549 -1.1174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3591 0.6522 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3235 -0.4353 -1.3006 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0141 0.2682 -0.3137 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3712 -0.4829 -0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3704 0.8433 -1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3945 0.5333 1.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3765 1.8541 0.8419 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1721 1.9098 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4068 -1.8267 0.6200 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3258 -2.2626 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7004 2.0869 -1.2257 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4077 1.1398 -0.6770 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6576 -0.9577 1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7128 -1.6764 -0.3261 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1883 1.2244 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7514 2.5390 0.9006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1601 2.5560 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4528 -1.3006 -1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8992 1.2010 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8208 -0.7402 -2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 22 1 0 0 0 0
3 6 1 0 0 0 0
3 7 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 13 2 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 8 2 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 12 1 0 0 0 0
9 16 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 14 1 0 0 0 0
11 14 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(2,4-dichlorophenyl)methyl]-1-propylbenzimidazol-5-amine
4.2 InChl
InChI=1S/C17H17Cl2N3/c1-2-7-22-11-21-16-9-14(5-6-17(16)22)20-10-12-3-4-13(18)8-15(12)19/h3-6,8-9,11,20H,2,7,10H2,1H3
4.3 InChlKey
PWEPSIFNTIQCNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCN1C=NC2=C1C=CC(=C2)NCC3=C(C=C(C=C3)Cl)Cl
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
