3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
80 86 0 0 0 0 0 0 0999 V2000
-2.8968 -2.7477 0.3848 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.0956 -0.6451 -0.6669 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2479 0.7836 0.8197 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1414 4.5847 2.0662 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4398 1.2827 -0.9115 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0775 -3.1230 -0.1735 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3377 -5.9656 -0.2797 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 0.1041 0.7209 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3757 2.3286 0.5552 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9795 5.0254 1.3196 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.5979 -3.1584 1.5048 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8283 -3.3284 0.6627 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9097 -4.4925 0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4545 -2.3596 0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6595 -1.0486 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1811 -2.9221 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5887 -0.2941 0.0568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1087 -2.1765 0.4295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3117 -0.8597 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7840 1.0754 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1717 -0.0630 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9040 -3.9581 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1797 -3.7882 0.5326 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3248 -5.2811 -1.0922 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5273 -5.1159 -0.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7392 1.7801 -0.8333 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3608 2.1234 -1.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9220 -1.7435 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6917 -7.2522 -0.8779 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2596 2.4121 -0.5877 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2341 3.2238 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4363 2.6463 -2.6848 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9367 -0.8583 -0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7529 -1.2164 0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9440 3.5529 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1864 1.8490 0.7987 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3096 3.7469 -2.3635 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4107 3.4581 -3.1695 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7536 0.5077 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5472 0.9340 0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1488 2.7479 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2213 3.0537 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9105 4.6516 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1677 4.2877 1.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8301 6.2384 2.1173 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7691 -3.0819 2.5765 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8571 -2.9085 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7873 -3.3363 1.1671 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.2521 -5.2819 1.5511 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3309 -4.8426 0.0462 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6543 -0.6107 0.6039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0071 -3.9409 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7740 1.5149 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2173 -3.4483 -1.1347 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3627 -4.1581 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8867 -3.9616 1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0831 -3.1677 0.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4335 -5.9126 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7046 -5.0909 -2.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9779 -4.9199 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2836 -5.6242 0.4658 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8771 2.8098 -1.1487 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4208 -7.7791 -0.2523 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1158 -7.1410 -1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 -7.8999 -0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2836 2.4257 -3.3291 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8706 -1.2130 -0.7728 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9196 -1.8404 0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 1.4982 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8597 2.6158 1.5100 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4807 4.3811 -2.7581 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4688 3.8640 -4.1753 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5391 1.2054 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1514 1.8762 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0416 5.3021 0.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1834 2.8044 0.9454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1958 0.4658 1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9820 6.1160 2.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6480 7.0858 1.4487 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7279 6.4423 2.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 21 2 0 0 0 0
3 36 1 0 0 0 0
3 77 1 0 0 0 0
4 44 2 0 0 0 0
5 21 1 0 0 0 0
5 26 1 0 0 0 0
5 27 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
7 29 1 0 0 0 0
8 34 1 0 0 0 0
8 40 2 0 0 0 0
9 40 1 0 0 0 0
9 42 1 0 0 0 0
9 76 1 0 0 0 0
10 43 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 14 1 0 0 0 0
11 46 1 0 0 0 0
12 13 1 0 0 0 0
12 47 1 0 0 0 0
12 48 1 0 0 0 0
13 49 1 0 0 0 0
13 50 1 0 0 0 0
14 15 1 0 0 0 0
14 16 2 0 0 0 0
15 17 2 0 0 0 0
15 51 1 0 0 0 0
16 18 1 0 0 0 0
16 52 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
18 19 2 0 0 0 0
19 21 1 0 0 0 0
20 26 2 0 0 0 0
20 53 1 0 0 0 0
22 24 1 0 0 0 0
22 54 1 0 0 0 0
22 55 1 0 0 0 0
23 25 1 0 0 0 0
23 56 1 0 0 0 0
23 57 1 0 0 0 0
24 58 1 0 0 0 0
24 59 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 62 1 0 0 0 0
27 30 1 0 0 0 0
27 32 2 0 0 0 0
28 33 1 0 0 0 0
28 34 2 0 0 0 0
29 63 1 0 0 0 0
29 64 1 0 0 0 0
29 65 1 0 0 0 0
30 31 2 0 0 0 0
30 36 1 0 0 0 0
31 35 1 0 0 0 0
31 37 1 0 0 0 0
32 38 1 0 0 0 0
32 66 1 0 0 0 0
33 39 2 0 0 0 0
33 67 1 0 0 0 0
34 68 1 0 0 0 0
35 41 1 0 0 0 0
35 43 2 0 0 0 0
36 69 1 0 0 0 0
36 70 1 0 0 0 0
37 38 2 0 0 0 0
37 71 1 0 0 0 0
38 72 1 0 0 0 0
39 40 1 0 0 0 0
39 73 1 0 0 0 0
41 42 2 0 0 0 0
41 74 1 0 0 0 0
42 44 1 0 0 0 0
43 75 1 0 0 0 0
45 78 1 0 0 0 0
45 79 1 0 0 0 0
45 80 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-cyclopropyl-8-fluoro-2-[2-(hydroxymethyl)-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino]-6-oxopyridin-3-yl]phenyl]isoquinolin-1-one
4.2 InChl
InChI=1S/C35H35FN6O3/c1-39-12-14-41(15-13-39)26-8-9-32(37-19-26)38-30-18-25(20-40(2)34(30)44)27-4-3-5-31(28(27)21-43)42-11-10-23-16-24(22-6-7-22)17-29(36)33(23)35(42)45/h3-5,8-11,16-20,22,43H,6-7,12-15,21H2,1-2H3,(H,37,38)
4.3 InChlKey
ZTUJNJAKTLHBEX-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(CC1)C2=CN=C(C=C2)NC3=CC(=CN(C3=O)C)C4=C(C(=CC=C4)N5C=CC6=CC(=CC(=C6C5=O)F)C7CC7)CO
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
