3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-2.8224 -1.6725 -1.2314 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8222 0.1501 -0.2044 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 1.9562 0.3408 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6767 -1.5111 0.4011 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9839 -0.2055 -0.2071 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9574 3.0242 -0.0407 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8660 1.1043 -0.5026 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9206 1.0675 0.6108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2561 2.4888 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 -2.0347 -0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5382 -1.4965 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8664 -1.1954 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 -2.3348 0.3424 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2688 -0.2502 0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9364 -3.4025 0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9364 1.3694 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7834 2.2413 1.5723 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4201 -3.6996 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1310 -4.2183 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1839 0.8645 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7297 2.1499 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5239 0.6578 -0.2805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6482 3.1861 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3622 1.7609 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3151 0.7907 -1.4513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4200 1.3748 1.5403 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2633 0.0386 0.7885 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0537 0.4696 0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7858 2.8557 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4809 2.4578 -1.4827 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0105 3.2172 -1.0221 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6114 -1.7968 0.6618 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9212 -3.8521 -0.0660 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3344 0.3979 -0.3460 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7854 2.0364 -0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4347 1.2431 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6131 2.9291 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1903 1.3321 2.0297 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1369 2.7382 2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2500 -4.3307 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0426 -5.2768 0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 2.3554 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9294 -0.3210 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3447 4.2072 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4154 1.6539 -0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 7 1 0 0 0 0
2 12 1 0 0 0 0
2 28 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 11 1 0 0 0 0
5 14 2 0 0 0 0
6 23 2 0 0 0 0
6 24 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
10 15 1 0 0 0 0
11 13 1 0 0 0 0
13 18 2 0 0 0 0
14 20 1 0 0 0 0
15 19 2 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 37 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
18 19 1 0 0 0 0
18 40 1 0 0 0 0
19 41 1 0 0 0 0
20 21 2 0 0 0 0
20 22 1 0 0 0 0
21 23 1 0 0 0 0
21 42 1 0 0 0 0
22 24 2 0 0 0 0
22 43 1 0 0 0 0
23 44 1 0 0 0 0
24 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[1-(dimethylamino)propan-2-yl]-2-pyridin-4-yl-1H-benzimidazole-4-carboxamide
4.2 InChl
InChI=1S/C18H21N5O/c1-12(11-23(2)3)20-18(24)14-5-4-6-15-16(14)22-17(21-15)13-7-9-19-10-8-13/h4-10,12H,11H2,1-3H3,(H,20,24)(H,21,22)
4.3 InChlKey
HCAALGAOSBFHFP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CN(C)C)NC(=O)C1=C2C(=CC=C1)NC(=N2)C3=CC=NC=C3
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
