3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 0 0 0 0 0 0999 V2000
-10.0720 -0.3163 -0.6460 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 -0.3897 -0.2320 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3959 0.7450 0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2925 0.6179 -1.4470 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9311 -2.7120 -0.1316 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9957 0.2455 1.1333 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8200 0.8612 -1.7671 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7050 2.3190 0.7253 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2708 2.7366 -1.1928 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3654 -0.1834 0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8434 0.0823 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0149 0.2788 0.5943 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4098 -0.2528 1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9585 0.2068 1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1973 0.5408 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7495 -0.0581 2.6390 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4482 -1.4759 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9205 0.1579 -1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7868 -1.2244 -0.5650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6878 -0.5342 2.6145 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3093 0.1136 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1512 0.4243 -2.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2840 0.6742 0.0492 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6507 -2.3115 -0.6393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7426 0.4936 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7421 1.9638 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -3.5986 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8010 -3.7439 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7427 1.2967 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0816 -0.5597 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8335 1.2646 1.5023 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3235 2.1090 -1.9223 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0815 1.0463 0.5748 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4204 -0.8101 -0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.4203 -0.0071 -0.2744 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7025 0.2975 -0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8382 0.3427 2.6193 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7306 -0.1130 3.7243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0621 0.0116 -2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9557 -1.5916 2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5056 0.0893 2.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5982 -0.3048 3.6827 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2720 1.3673 1.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 0.4892 -3.2202 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7106 -2.1800 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8105 -4.4612 -0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9202 -0.6560 1.5856 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3654 -4.7268 -0.0640 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4926 2.1213 1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3224 -1.2084 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5076 1.1732 2.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9082 2.6811 -2.7451 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8502 1.6803 1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6700 -1.6363 -1.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
1 35 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
2 36 1 0 0 0 0
3 15 1 0 0 0 0
3 25 1 0 0 0 0
3 43 1 0 0 0 0
4 15 2 0 0 0 0
4 22 1 0 0 0 0
5 17 1 0 0 0 0
5 28 2 0 0 0 0
6 23 1 0 0 0 0
6 31 1 0 0 0 0
6 47 1 0 0 0 0
7 21 1 0 0 0 0
7 32 2 0 0 0 0
8 26 1 0 0 0 0
8 31 2 0 0 0 0
9 26 2 0 0 0 0
9 32 1 0 0 0 0
10 11 1 0 0 0 0
10 13 2 0 0 0 0
11 12 2 0 0 0 0
11 18 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
13 16 1 0 0 0 0
13 20 1 0 0 0 0
14 16 2 0 0 0 0
14 37 1 0 0 0 0
16 38 1 0 0 0 0
17 19 2 0 0 0 0
18 22 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 24 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
21 23 2 0 0 0 0
22 44 1 0 0 0 0
23 26 1 0 0 0 0
24 27 2 0 0 0 0
24 45 1 0 0 0 0
25 29 2 0 0 0 0
25 30 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
28 48 1 0 0 0 0
29 33 1 0 0 0 0
29 49 1 0 0 0 0
30 34 2 0 0 0 0
30 50 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 35 2 0 0 0 0
33 53 1 0 0 0 0
34 35 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-N-(4-chlorophenyl)-6-methyl-5-N-[3-(7H-purin-6-yl)pyridin-2-yl]isoquinoline-1,5-diamine
4.2 InChl
InChI=1S/C26H19ClN8/c1-15-4-9-19-18(10-12-29-24(19)34-17-7-5-16(27)6-8-17)21(15)35-25-20(3-2-11-28-25)22-23-26(32-13-30-22)33-14-31-23/h2-14H,1H3,(H,28,35)(H,29,34)(H,30,31,32,33)
4.3 InChlKey
KKVYYGGCHJGEFJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2=C(C=C1)C(=NC=C2)NC3=CC=C(C=C3)Cl)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
