3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 51 0 0 0 0 0 0 0999 V2000
6.0524 1.7552 -1.1443 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.8535 -0.1480 -0.3717 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9902 2.7268 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.8710 -2.5549 -0.3771 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5113 0.9684 -0.3773 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8074 0.5768 -0.5868 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.6385 -1.0624 -0.2197 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9958 -0.0397 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5692 1.4184 0.9245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 -0.9398 0.5783 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6589 1.8670 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8572 -0.4525 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7918 1.5142 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1264 -0.5968 -0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1371 0.6440 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2376 0.1867 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3000 -1.8625 0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0345 -0.3870 -0.3790 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5477 1.7411 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5226 -0.2956 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5849 -2.3448 0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -0.3208 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6963 -1.5614 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8560 1.8073 1.1354 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7536 0.7764 0.8576 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2791 -1.3950 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.6905 -2.0212 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5165 -0.3375 1.6815 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4490 2.0710 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0352 1.5338 1.8759 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2036 -0.9613 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0845 -1.9668 0.3563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3311 2.8953 -0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 1.8674 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3566 -0.5467 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0201 -1.0993 -0.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5944 -0.2634 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4479 -2.4922 0.6594 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7090 -1.2378 -0.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8909 2.5576 0.9294 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3987 0.3027 -0.4388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7204 -3.3314 1.1024 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6967 -1.9375 0.5509 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1724 2.6551 1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7529 0.8527 1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9253 -0.0927 -0.1383 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8856 -2.0437 -1.5448 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.5885 -1.6973 0.0612 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3918 -3.0160 -0.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 8 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 26 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 37 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
7 46 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
9 11 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
14 16 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 24 1 0 0 0 0
19 40 1 0 0 0 0
20 23 1 0 0 0 0
20 41 1 0 0 0 0
21 23 2 0 0 0 0
21 42 1 0 0 0 0
22 25 1 0 0 0 0
22 26 1 0 0 0 0
23 43 1 0 0 0 0
24 25 2 0 0 0 0
24 44 1 0 0 0 0
25 45 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2-chlorophenoxy)-N-[3-(methylcarbamoyl)phenyl]piperidine-1-carboxamide
4.2 InChl
InChI=1S/C20H22ClN3O3/c1-22-19(25)14-5-4-6-15(13-14)23-20(26)24-11-9-16(10-12-24)27-18-8-3-2-7-17(18)21/h2-8,13,16H,9-12H2,1H3,(H,22,25)(H,23,26)
4.3 InChlKey
DPYTYQFYDLYWHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CNC(=O)C1=CC(=CC=C1)NC(=O)N2CCC(CC2)OC3=CC=CC=C3Cl
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
