3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
2.7438 0.5245 0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0766 2.4149 0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5095 0.7447 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9593 0.3907 0.8648 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3047 -0.9772 -1.3767 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.9888 0.1872 -1.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2827 -1.8232 -0.3800 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.5406 2.4166 -0.7873 N 0 0 0 0 0 0 0 0 0 0 0 0
8.1559 0.5966 -1.1200 N 0 0 0 0 0 0 0 0 0 0 0 0
8.2957 -0.3707 -2.0426 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8538 0.8766 1.6425 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.6262 0.0897 1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6159 -1.2293 1.5147 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5729 -2.0323 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7299 -1.4191 0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7189 0.0361 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1284 0.7636 3.1293 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5146 2.1483 0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8882 -2.1762 0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5772 -3.4072 1.5399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9967 1.2124 0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0792 0.5516 -0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8851 -3.5457 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7310 -4.1610 1.3229 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3826 2.6467 -0.5322 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4168 3.0080 1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1277 -0.7874 -0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2429 1.0949 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3777 4.0048 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4216 4.3663 0.7212 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1224 -1.6379 0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 4.8647 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6566 -2.2376 -1.8515 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8678 -3.2914 -1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6422 -2.9840 -0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1567 -1.1870 -0.3263 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3883 -0.6504 -0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0299 0.4749 -0.3601 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2130 -1.1294 -1.8528 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1547 1.6330 -1.0115 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7525 1.9458 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4758 -1.7415 1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9663 1.4123 3.4117 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2597 1.0734 3.7211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4092 -0.2501 3.4361 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0032 -0.6021 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3131 -3.9040 1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7735 -4.1526 0.6818 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7293 -5.2272 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0806 1.9891 -1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1153 2.6378 1.7851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0740 4.3922 -1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1224 5.0361 1.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5282 5.9221 -0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5826 -2.3172 -2.4080 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9470 3.0808 -0.2998 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3836 2.8100 -1.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0732 -4.2973 -1.9523 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9892 -3.8505 -0.6426 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7857 1.1815 0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0736 -1.9992 -2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
10.1139 1.1632 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2054 2.1628 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8766 2.3262 -0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 2 0 0 0 0
2 21 2 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
3 18 1 0 0 0 0
4 11 1 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
5 6 1 0 0 0 0
5 27 1 0 0 0 0
5 33 1 0 0 0 0
6 28 2 0 0 0 0
7 27 1 0 0 0 0
7 35 2 0 0 0 0
8 28 1 0 0 0 0
8 56 1 0 0 0 0
8 57 1 0 0 0 0
9 10 1 0 0 0 0
9 38 1 0 0 0 0
9 40 1 0 0 0 0
10 39 2 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 41 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 16 1 0 0 0 0
15 19 2 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 25 2 0 0 0 0
18 26 1 0 0 0 0
19 23 1 0 0 0 0
19 31 1 0 0 0 0
20 24 1 0 0 0 0
20 47 1 0 0 0 0
21 22 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 24 2 0 0 0 0
23 48 1 0 0 0 0
24 49 1 0 0 0 0
25 29 1 0 0 0 0
25 50 1 0 0 0 0
26 30 2 0 0 0 0
26 51 1 0 0 0 0
29 32 2 0 0 0 0
29 52 1 0 0 0 0
30 32 1 0 0 0 0
30 53 1 0 0 0 0
31 36 3 0 0 0 0
32 54 1 0 0 0 0
33 34 2 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
35 59 1 0 0 0 0
36 37 1 0 0 0 0
37 38 2 0 0 0 0
37 39 1 0 0 0 0
38 60 1 0 0 0 0
39 61 1 0 0 0 0
40 62 1 0 0 0 0
40 63 1 0 0 0 0
40 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
4.2 InChl
InChI=1S/C30H24N8O2/c1-19(34-29(39)26-27(31)35-37-15-7-14-32-28(26)37)24-16-22-9-6-8-21(13-12-20-17-33-36(2)18-20)25(22)30(40)38(24)23-10-4-3-5-11-23/h3-11,14-19H,1-2H3,(H2,31,35)(H,34,39)/t19-/m0/s1
4.3 InChlKey
XUMALORDVCFWKV-IBGZPJMESA-N
4.4 Canonical SMILES
CC(C1=CC2=C(C(=CC=C2)C#CC3=CN(N=C3)C)C(=O)N1C4=CC=CC=C4)NC(=O)C5=C6N=CC=CN6N=C5N
4.5 lsomeric SMILES
C[C@@H](C1=CC2=C(C(=CC=C2)C#CC3=CN(N=C3)C)C(=O)N1C4=CC=CC=C4)NC(=O)C5=C6N=CC=CN6N=C5N
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
