3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 0 0 0 0 0 0999 V2000
-9.0192 0.5316 -1.0685 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.3300 -2.2341 0.5528 S 0 0 0 0 0 0 0 0 0 0 0 0
-6.2715 1.6098 -1.1970 F 0 0 0 0 0 0 0 0 0 0 0 0
2.0142 -1.6328 1.5749 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1179 0.4132 0.4241 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9641 0.4527 -0.1974 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5099 -1.2598 -0.9030 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5663 0.9968 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8353 1.1715 -1.5109 N 0 0 0 0 0 0 0 0 0 0 0 0
8.4723 -0.5066 -1.1000 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2827 0.1739 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8112 0.9094 0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5812 0.7078 0.1837 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6188 2.1527 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6437 -0.0520 -0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7630 1.9599 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6654 2.6768 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 -1.0752 -0.5593 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 2.9497 1.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0541 -1.0493 0.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -0.7857 0.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2526 -1.7394 -1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9139 -0.1951 -0.1322 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1991 -0.7227 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2102 -0.1785 -0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6961 -2.1878 1.0516 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1629 -0.0119 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3596 0.4241 -0.5750 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2976 -1.4114 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.5964 -0.2064 -0.4398 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5344 -2.0417 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5705 1.5996 -1.3450 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6840 -1.4392 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7463 2.4040 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8308 3.6430 1.7393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8126 1.1228 0.2074 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -1.5397 -0.7406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3749 2.3534 2.3557 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4360 3.8345 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4006 3.2976 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0385 1.4296 -0.4683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1691 -2.7049 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2940 -3.0036 1.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4197 -1.8950 1.0029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6032 -3.0001 1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3312 2.5538 -1.8010 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6410 -1.9420 0.3207 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7310 -1.3931 -0.6885 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1496 0.0348 -1.6198 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 24 1 0 0 0 0
2 26 1 0 0 0 0
3 28 1 0 0 0 0
4 21 2 0 0 0 0
5 12 1 0 0 0 0
5 21 1 0 0 0 0
5 36 1 0 0 0 0
6 15 1 0 0 0 0
6 25 1 0 0 0 0
6 41 1 0 0 0 0
7 15 2 0 0 0 0
7 22 1 0 0 0 0
8 23 1 0 0 0 0
8 32 2 0 0 0 0
9 27 2 0 0 0 0
9 32 1 0 0 0 0
10 27 1 0 0 0 0
10 48 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 13 2 0 0 0 0
11 18 1 0 0 0 0
12 14 2 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 17 1 0 0 0 0
14 19 1 0 0 0 0
16 17 2 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
18 22 2 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
20 26 2 0 0 0 0
22 42 1 0 0 0 0
23 24 2 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
25 29 1 0 0 0 0
26 43 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
29 44 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 45 1 0 0 0 0
32 46 1 0 0 0 0
33 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
4.2 InChl
InChI=1S/C23H16ClFN6OS/c1-11-5-6-13-12(7-8-27-22(13)30-16-4-2-3-15(24)17(16)25)18(11)31-23(32)14-9-33-20-19(14)28-10-29-21(20)26/h2-10H,1H3,(H,27,30)(H,31,32)(H2,26,28,29)
4.3 InChlKey
KVCQTKNUUQOELD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=NC=C2)NC3=C(C(=CC=C3)Cl)F)NC(=O)C4=CSC5=C4N=CN=C5N
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
