3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 52 0 1 0 0 0 0 0999 V2000
5.6534 -1.8630 0.0855 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1390 4.1036 -1.7692 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 4.6799 0.0276 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3211 5.6184 -0.4410 F 0 0 0 0 0 0 0 0 0 0 0 0
2.2702 0.3637 -1.3923 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5614 -0.0206 -1.8834 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 3.5726 1.6185 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4413 -2.9664 0.4227 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0395 -0.8063 1.4122 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2883 -0.0777 -0.3192 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1255 -1.0083 0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1107 -0.8709 -0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8153 1.2220 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4154 -1.0577 0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4259 -0.1922 -1.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7930 -1.7694 1.6505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1032 -0.9565 -0.2497 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2621 -1.4999 -2.1676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4163 -1.8292 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1506 2.1991 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0533 1.4188 1.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1654 -1.6712 -0.8035 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7846 -2.5589 2.2416 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0871 -2.5870 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8003 -2.2142 -2.7215 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2526 3.3460 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0140 -2.3001 -2.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6098 2.6005 2.2977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4246 -1.7597 -0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9683 4.4161 -0.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2598 -2.8513 -0.2185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8705 -0.7573 0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7646 -1.9229 1.2102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7898 -1.7607 2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1965 -0.4993 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1951 -1.4622 -2.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0416 2.0632 -1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5764 0.7198 2.3633 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5449 -3.1594 3.1151 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 -3.2085 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6831 -2.7012 -3.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4354 -0.4788 -1.6483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5630 0.5785 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -2.8466 -2.5167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7738 2.8049 3.3507 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 -3.7165 -0.8263 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3204 0.1642 0.9029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7084 -1.9889 1.7373 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 30 1 0 0 0 0
3 30 1 0 0 0 0
4 30 1 0 0 0 0
5 10 1 0 0 0 0
5 15 2 0 0 0 0
6 15 1 0 0 0 0
6 42 1 0 0 0 0
6 43 1 0 0 0 0
7 26 2 0 0 0 0
7 28 1 0 0 0 0
8 31 2 0 0 0 0
8 33 1 0 0 0 0
9 32 1 0 0 0 0
9 33 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 13 1 0 0 0 0
11 14 2 0 0 0 0
11 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 2 0 0 0 0
13 20 2 0 0 0 0
13 21 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
16 23 2 0 0 0 0
16 34 1 0 0 0 0
17 22 2 0 0 0 0
17 35 1 0 0 0 0
18 25 1 0 0 0 0
18 36 1 0 0 0 0
19 24 2 0 0 0 0
20 26 1 0 0 0 0
20 37 1 0 0 0 0
21 28 2 0 0 0 0
21 38 1 0 0 0 0
22 27 1 0 0 0 0
22 29 1 0 0 0 0
23 24 1 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 27 2 0 0 0 0
25 41 1 0 0 0 0
26 30 1 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 31 1 0 0 0 0
29 32 2 0 0 0 0
31 46 1 0 0 0 0
32 47 1 0 0 0 0
33 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-fluoro-3-(3-pyrimidin-5-ylphenyl)-3-[2-(trifluoromethyl)pyridin-4-yl]isoindol-1-amine
4.2 InChl
InChI=1S/C24H15F4N5/c25-19-6-2-5-18-21(19)22(29)33-23(18,17-7-8-32-20(10-17)24(26,27)28)16-4-1-3-14(9-16)15-11-30-13-31-12-15/h1-13H,(H2,29,33)
4.3 InChlKey
KJPBADHCKFUMIL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)C2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)(F)F)C5=CN=CN=C5
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
