3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
52 55 0 0 0 0 0 0 0999 V2000
8.4328 -0.0872 -0.0269 F 0 0 0 0 0 0 0 0 0 0 0 0
7.1158 1.6401 -0.1288 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.2725 3.1114 -0.0492 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.5955 -2.1562 0.0495 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.7690 -2.2527 1.0943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8677 -0.0869 0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3662 -0.1454 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7410 -2.2911 -1.1984 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2837 -0.4541 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0077 -0.6278 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2093 -0.6089 -1.1702 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2039 -0.5695 1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7392 -0.1894 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7339 -0.1475 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9469 -0.0015 -1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9751 0.1692 1.2630 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4439 -0.3048 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4722 -0.1343 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1287 0.2846 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6658 1.2822 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 -0.9422 0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1564 1.2862 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6476 -0.0201 0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9982 -0.3095 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0274 2.3589 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8815 0.7708 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4009 2.0933 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5165 -1.6675 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3851 -1.5473 0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0392 -1.7250 0.0559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2873 -1.7025 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6320 -0.1915 -2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2777 -1.6615 1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6339 -0.1348 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2613 -0.6206 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6986 0.9000 -1.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2517 -0.5489 2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6932 0.9454 1.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7935 1.0736 -1.4224 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5548 -0.5300 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5941 -0.2255 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 1.2567 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6080 -1.3890 -1.2845 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9010 0.1037 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9487 0.3922 2.1023 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6380 -1.2055 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2737 1.7405 -0.9110 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2817 1.7683 0.8992 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6632 3.3802 -0.0418 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9562 0.6036 -0.0136 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1076 -3.2361 -1.2433 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5484 -1.8294 -2.0816 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 19 1 0 0 0 0
3 27 1 0 0 0 0
4 21 2 0 0 0 0
5 28 2 0 0 0 0
6 9 1 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 28 1 0 0 0 0
8 51 1 0 0 0 0
8 52 1 0 0 0 0
9 15 1 0 0 0 0
9 16 1 0 0 0 0
9 29 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 23 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 27 2 0 0 0 0
25 49 1 0 0 0 0
26 27 1 0 0 0 0
26 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[1-(4,4-difluorocyclohexyl)piperidin-4-yl]-6-fluoro-3-oxo-1H-isoindole-4-carboxamide
4.2 InChl
InChI=1S/C20H24F3N3O2/c21-13-9-12-11-26(19(28)17(12)16(10-13)18(24)27)15-3-7-25(8-4-15)14-1-5-20(22,23)6-2-14/h9-10,14-15H,1-8,11H2,(H2,24,27)
4.3 InChlKey
ARYVAQSYRLZVQD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1N2CCC(CC2)N3CC4=C(C3=O)C(=CC(=C4)F)C(=O)N)(F)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
