3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 62 0 0 0 0 0 0 0999 V2000
-4.7216 -0.3414 0.0747 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3032 -1.4115 0.2554 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -1.7604 -0.0275 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0427 -5.1894 -0.9250 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7945 0.8621 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0089 2.3409 -0.4198 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7983 3.3680 -1.2258 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1118 -4.0832 -0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3592 -2.9446 -1.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2200 -3.5412 0.7336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6657 -2.1923 -1.4301 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5285 -2.7916 0.9937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5753 -0.6706 0.2643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0872 0.6516 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9310 -0.8992 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9628 1.7154 0.5404 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7878 0.1535 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3063 1.4592 0.8631 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3407 2.1363 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4518 3.0199 0.5078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1203 3.2401 0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0435 1.4866 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1558 2.1496 -0.6956 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4992 3.4507 -1.0450 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1096 0.2283 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4171 1.5358 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5074 0.2723 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3728 -0.3680 0.4888 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8659 0.5016 0.1852 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9457 -0.2287 0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2992 -2.1498 0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0983 -4.4707 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5254 -2.2331 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3525 -3.3244 -2.7196 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1107 -4.3531 1.4629 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3810 -2.8546 0.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5311 -2.8210 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7019 -1.3250 -2.1014 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4701 -2.3316 1.9881 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3744 -3.4889 1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8869 -5.9159 -0.2271 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0038 -4.8783 -0.7956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3237 -1.9138 0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8268 -0.0403 1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 2.2762 1.0962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0884 3.8712 0.7382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7451 4.2575 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1068 4.2858 -1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2453 -0.2796 0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2723 2.0489 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4662 -1.3483 0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6412 1.4298 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2244 0.7318 -0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8252 0.4146 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5675 -0.5062 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9300 -2.4655 1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5375 -3.0415 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2096 -1.5534 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
1 29 1 0 0 0 0
2 30 1 0 0 0 0
2 31 1 0 0 0 0
3 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 8 1 0 0 0 0
4 41 1 0 0 0 0
4 42 1 0 0 0 0
5 14 1 0 0 0 0
5 19 2 0 0 0 0
6 19 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 23 1 0 0 0 0
7 24 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 12 1 0 0 0 0
10 35 1 0 0 0 0
10 36 1 0 0 0 0
11 37 1 0 0 0 0
11 38 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
13 14 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
15 17 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 20 1 0 0 0 0
17 18 2 0 0 0 0
17 44 1 0 0 0 0
18 45 1 0 0 0 0
19 21 1 0 0 0 0
20 21 2 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 26 1 0 0 0 0
24 48 1 0 0 0 0
25 28 2 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 28 1 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
29 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-[5-(2-methoxyethoxy)benzimidazol-1-yl]quinolin-8-yl]piperidin-4-amine
4.2 InChl
InChI=1S/C24H27N5O2/c1-30-13-14-31-19-6-7-21-20(15-19)26-16-29(21)23-8-5-17-3-2-4-22(24(17)27-23)28-11-9-18(25)10-12-28/h2-8,15-16,18H,9-14,25H2,1H3
4.3 InChlKey
DEEOXSOLTLIWMG-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=CC2=C(C=C1)N(C=N2)C3=NC4=C(C=CC=C4N5CCC(CC5)N)C=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
