3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 0 0 0 0 0 0999 V2000
10.2705 0.4267 -1.3274 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1149 2.5161 0.7629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7211 -0.8740 1.5476 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0923 0.7449 -0.3161 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2900 0.2767 -0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.1788 1.3759 0.5827 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5640 1.0555 0.3100 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5428 -1.0703 0.9567 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9098 -0.0435 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3333 0.8807 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0699 0.0390 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8423 0.6172 -1.5732 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5879 -0.1980 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3370 0.5396 -0.5501 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3753 -0.5889 -0.2076 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7659 1.5203 0.4791 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1547 1.2370 0.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5325 0.0931 0.1634 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4202 -1.8885 -0.6673 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.7825 -0.4815 0.0953 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6788 -2.4940 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8469 -1.7982 -0.3682 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2726 -0.0199 0.8512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7013 -0.0860 0.5125 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4339 0.7761 -0.2706 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7737 0.2980 -0.3042 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8148 -0.8612 0.4735 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9590 0.7413 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9868 -1.6021 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1389 0.0107 -0.7423 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1503 -1.1427 0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8437 -1.0708 -0.6593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8721 0.7377 -2.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4656 1.9348 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1788 1.0174 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4223 -0.7038 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4754 1.3484 -2.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7027 -0.3801 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0436 -0.0820 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4447 -1.2360 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6318 0.9814 -1.5122 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5906 -0.5265 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 0.8719 1.5294 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9657 2.3165 0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8308 2.0799 0.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5354 -2.4392 -0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6784 0.0543 0.3852 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0338 1.7405 -0.2720 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7611 -3.5176 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.8104 -2.2964 -0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0721 1.6610 -0.7760 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2723 -1.8402 1.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9647 1.6387 -1.5357 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9967 -2.5002 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
10.0779 -1.6947 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 16 2 0 0 0 0
3 23 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 45 1 0 0 0 0
7 17 1 0 0 0 0
7 23 1 0 0 0 0
7 48 1 0 0 0 0
8 24 1 0 0 0 0
8 27 1 0 0 0 0
8 52 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 17 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 22 2 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 29 1 0 0 0 0
28 30 2 0 0 0 0
28 53 1 0 0 0 0
29 31 2 0 0 0 0
29 54 1 0 0 0 0
30 31 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-fluoro-N-[2-[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]ethyl]-1H-indole-2-carboxamide
4.2 InChl
InChI=1S/C23H24FN5O2/c24-16-5-6-18-15(13-16)14-20(26-18)22(30)25-9-12-28-10-7-17(8-11-28)29-21-4-2-1-3-19(21)27-23(29)31/h1-6,13-14,17,26H,7-12H2,(H,25,30)(H,27,31)
4.3 InChlKey
LHABRXRGDLASIH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCNC(=O)C4=CC5=C(N4)C=CC(=C5)F
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
