3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 51 0 0 0 0 0 0 0999 V2000
7.8122 1.4731 -0.0611 F 0 0 0 0 0 0 0 0 0 0 0 0
1.5695 1.1868 0.0045 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3841 2.5674 -0.0739 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0347 -3.2357 0.0582 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0558 -1.1128 0.0538 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3777 0.4280 -0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1820 0.8392 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1625 0.7897 -1.2880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6138 2.3057 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5954 2.2580 -1.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9542 -1.0232 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6209 -1.5101 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8023 -2.1023 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6985 -2.9042 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8377 3.9578 -0.1048 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3500 -0.9016 0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5643 -3.7235 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7934 -1.7085 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6857 -3.0976 0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3643 0.2533 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8146 0.5781 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 1.7818 0.5302 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6919 -0.3351 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5966 2.0864 0.5077 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0529 -0.0306 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5054 1.1802 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4679 1.0439 -0.0216 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0728 0.2056 1.3326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5803 0.6839 2.1315 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5469 0.5993 -2.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0516 0.1520 -1.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2298 2.5258 2.0299 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7288 2.9537 1.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7096 2.9038 -1.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1979 2.4430 -2.1720 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8811 -2.1722 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4676 4.1765 0.7647 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4541 4.1419 -0.9918 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0016 4.6663 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3959 -4.1795 0.0741 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3322 0.1762 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6474 -4.8050 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5784 -3.7192 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8215 -1.7775 0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5426 2.4956 0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3809 -1.2689 -0.9974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9496 3.0283 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7601 -0.7313 -0.9977 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
2 20 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 15 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 40 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
5 44 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 10 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
13 36 1 0 0 0 0
14 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
16 18 2 0 0 0 0
16 41 1 0 0 0 0
17 19 2 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 24 1 0 0 0 0
22 45 1 0 0 0 0
23 25 2 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
24 47 1 0 0 0 0
25 26 1 0 0 0 0
25 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-fluoro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
4.2 InChl
InChI=1S/C21H22FN3O/c1-25-10-8-14(9-11-25)19-13-23-20-7-6-17(12-18(19)20)24-21(26)15-2-4-16(22)5-3-15/h2-7,12-14,23H,8-11H2,1H3,(H,24,26)
4.3 InChlKey
MDMJLMDBRQXOOI-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)C2=CNC3=C2C=C(C=C3)NC(=O)C4=CC=C(C=C4)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
