3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
58 63 0 0 0 0 0 0 0999 V2000
-7.4888 3.2237 -0.8940 F 0 0 0 0 0 0 0 0 0 0 0 0
-9.0420 1.8755 -0.1551 F 0 0 0 0 0 0 0 0 0 0 0 0
-7.6220 1.2000 -1.7082 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8613 1.5046 0.4271 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4870 -0.2658 -0.1857 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4201 -1.8487 0.1967 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2818 -0.3728 1.6364 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8594 1.9946 -0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0
6.8946 1.0096 -1.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8873 -0.4363 1.6095 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3584 -0.5689 -0.5335 N 0 0 0 0 0 0 0 0 0 0 0 0
7.0394 -1.5327 1.2669 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2864 -0.9291 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1078 -0.7322 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0672 -1.4071 -0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2978 -1.7807 -1.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2192 -1.1866 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0441 -2.2616 -1.3139 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 -2.4454 -2.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8237 1.0925 -0.0840 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0640 0.1150 1.3048 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1109 1.4300 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5436 -2.0018 -2.4489 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1218 0.4379 0.6054 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1382 0.2565 1.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3189 0.3318 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7718 -1.4974 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4290 2.7803 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2466 -0.6431 0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4638 3.7383 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2055 3.2975 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1490 -0.1546 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7384 -2.4913 0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4929 0.1944 0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1147 0.4341 -1.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8466 -1.3548 1.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0822 -2.1422 0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4595 -0.7995 0.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7637 1.9360 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2965 -0.8571 -0.3532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9281 -2.7941 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1286 -3.1109 -2.8947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9268 0.6358 1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3480 -2.5901 -3.3523 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 -2.5482 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9701 -1.0485 -2.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2797 -2.8340 -0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2100 0.8956 2.8551 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4196 3.1091 0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6885 4.7965 0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4972 1.7917 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4170 4.0043 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4122 0.6336 0.1787 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4585 -3.5415 0.5048 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7720 0.7926 -2.1292 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6255 -2.0405 2.6854 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8346 -2.9158 0.7433 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5089 -0.5416 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
1 39 1 0 0 0 0
2 39 1 0 0 0 0
3 39 1 0 0 0 0
4 34 1 0 0 0 0
4 39 1 0 0 0 0
5 13 1 0 0 0 0
5 20 1 0 0 0 0
5 40 1 0 0 0 0
6 17 1 0 0 0 0
6 27 1 0 0 0 0
6 47 1 0 0 0 0
7 17 2 0 0 0 0
7 25 1 0 0 0 0
8 20 1 0 0 0 0
8 31 2 0 0 0 0
9 26 1 0 0 0 0
9 35 1 0 0 0 0
9 51 1 0 0 0 0
10 24 1 0 0 0 0
10 36 2 0 0 0 0
11 29 1 0 0 0 0
11 35 2 0 0 0 0
12 29 2 0 0 0 0
12 36 1 0 0 0 0
13 14 1 0 0 0 0
13 16 2 0 0 0 0
14 15 2 0 0 0 0
14 21 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 19 1 0 0 0 0
16 23 1 0 0 0 0
18 19 2 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 22 2 0 0 0 0
21 25 2 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 28 1 0 0 0 0
23 44 1 0 0 0 0
23 45 1 0 0 0 0
23 46 1 0 0 0 0
24 26 2 0 0 0 0
25 48 1 0 0 0 0
26 29 1 0 0 0 0
27 32 2 0 0 0 0
27 33 1 0 0 0 0
28 30 2 0 0 0 0
28 49 1 0 0 0 0
30 31 1 0 0 0 0
30 50 1 0 0 0 0
31 52 1 0 0 0 0
32 34 1 0 0 0 0
32 53 1 0 0 0 0
33 37 2 0 0 0 0
33 54 1 0 0 0 0
34 38 2 0 0 0 0
35 55 1 0 0 0 0
36 56 1 0 0 0 0
37 38 1 0 0 0 0
37 57 1 0 0 0 0
38 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]-1-N-[3-(trifluoromethoxy)phenyl]isoquinoline-1,5-diamine
4.2 InChl
InChI=1S/C27H19F3N8O/c1-15-7-8-19-18(9-11-32-24(19)37-16-4-2-5-17(12-16)39-27(28,29)30)21(15)38-25-20(6-3-10-31-25)22-23-26(35-13-33-22)36-14-34-23/h2-14H,1H3,(H,31,38)(H,32,37)(H,33,34,35,36)
4.3 InChlKey
FZPYULHBUBXPIG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC(=CC=C3)OC(F)(F)F)NC4=C(C=CC=N4)C5=C6C(=NC=N5)N=CN6
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
