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
5.4466 -2.1950 0.8780 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.1444 5.4018 -0.6857 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.2853 3.6143 -1.1380 F 0 0 0 0 0 0 0 0 0 0 0 0
1.3653 -0.9862 1.5641 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1062 -2.2199 2.6060 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3923 3.9701 0.9183 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8685 -2.3696 0.3187 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3471 -0.2034 1.2366 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1786 -0.2470 0.2491 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5326 -0.4033 -0.4185 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0005 -0.9515 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8983 1.2549 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3597 -1.1576 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5753 -1.4787 1.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0178 0.0877 -1.6222 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2866 -0.8670 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2217 -1.6710 -1.6336 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6663 -1.4676 0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0818 1.9605 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4623 1.9054 1.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3505 -1.5019 -0.5667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3355 -0.2105 -1.9839 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1528 -0.9840 -1.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8424 -2.3058 -2.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1379 3.3042 -0.1319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1285 -2.2215 -1.7410 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1807 3.2514 1.7489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6847 -1.4140 -0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0086 4.0928 -1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6157 -2.4188 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1104 -0.3191 0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1630 -1.2497 1.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3958 0.6893 -2.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4320 -0.3325 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -1.7887 -2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3563 1.5083 -1.2724 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 1.4033 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7328 0.1616 -2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1745 -1.2030 -1.4419 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6698 -2.8654 -3.1893 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5589 -2.4371 3.4319 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0552 -2.5774 2.5773 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9324 -2.7113 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5976 3.8055 2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5848 4.0873 -2.0614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3998 -3.3421 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4841 0.5491 0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1626 -1.1836 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 29 1 0 0 0 0
3 29 1 0 0 0 0
4 9 1 0 0 0 0
4 14 2 0 0 0 0
5 14 1 0 0 0 0
5 41 1 0 0 0 0
5 42 1 0 0 0 0
6 25 2 0 0 0 0
6 27 1 0 0 0 0
7 30 2 0 0 0 0
7 32 1 0 0 0 0
8 31 1 0 0 0 0
8 32 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 2 0 0 0 0
10 15 1 0 0 0 0
11 16 1 0 0 0 0
11 17 2 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 14 1 0 0 0 0
13 18 1 0 0 0 0
15 22 2 0 0 0 0
15 33 1 0 0 0 0
16 21 2 0 0 0 0
16 34 1 0 0 0 0
17 24 1 0 0 0 0
17 35 1 0 0 0 0
18 23 2 0 0 0 0
19 25 1 0 0 0 0
19 36 1 0 0 0 0
20 27 2 0 0 0 0
20 37 1 0 0 0 0
21 26 1 0 0 0 0
21 28 1 0 0 0 0
22 23 1 0 0 0 0
22 38 1 0 0 0 0
23 39 1 0 0 0 0
24 26 2 0 0 0 0
24 40 1 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
27 44 1 0 0 0 0
28 30 1 0 0 0 0
28 31 2 0 0 0 0
29 45 1 0 0 0 0
30 46 1 0 0 0 0
31 47 1 0 0 0 0
32 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(3S)-3-[2-(difluoromethyl)pyridin-4-yl]-7-fluoro-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
4.2 InChl
InChI=1S/C24H16F3N5/c25-19-6-2-5-18-21(19)23(28)32-24(18,17-7-8-31-20(10-17)22(26)27)16-4-1-3-14(9-16)15-11-29-13-30-12-15/h1-13,22H,(H2,28,32)/t24-/m0/s1
4.3 InChlKey
MRXBCEQZNKUUIP-DEOSSOPVSA-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)C5=CN=CN=C5
4.5 lsomeric SMILES
C1=CC(=CC(=C1)[C@@]2(C3=C(C(=CC=C3)F)C(=N2)N)C4=CC(=NC=C4)C(F)F)C5=CN=CN=C5
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
