3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 61 0 0 0 0 0 0 0999 V2000
1.6391 2.1712 2.5123 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.8837 -2.7470 -0.0305 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3014 -0.4034 -0.0870 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3064 -0.3833 -0.0020 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.8398 0.9300 0.1247 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5366 0.8577 -0.1192 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2919 -2.6084 0.0486 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1443 -2.4669 0.0867 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7682 -0.7882 -0.0944 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1910 -1.5081 1.1962 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1435 -1.6412 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2475 -1.2696 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6540 -1.9301 1.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6090 -2.0559 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4913 -1.0101 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 0.5966 1.0554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8827 -0.4680 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7799 0.8619 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1133 -1.1144 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5138 0.0537 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6265 1.6083 0.5967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6032 2.0482 -0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8574 1.9075 -0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9573 -3.1202 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0442 2.7146 0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9549 2.5229 -1.4858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0425 -4.6087 0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8372 3.8558 0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7478 3.6643 -1.6061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1890 4.3307 -0.4630 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3244 0.1537 -0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 -0.8618 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5791 -2.4052 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5277 -2.5473 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9487 -1.0883 -2.2429 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3188 -1.0588 1.0845 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9204 -2.5159 2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8427 -2.7329 -2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2731 -1.1877 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2137 -1.5793 -1.4974 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9381 -1.7117 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9224 0.0700 1.9531 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6692 1.1463 1.3381 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4181 -0.4570 -1.3597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1199 0.6389 -1.8494 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2044 2.2438 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8676 2.2599 1.4454 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1269 2.5378 0.5949 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5219 2.5578 -1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7756 1.4011 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 2.0157 -2.3880 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0943 -5.0756 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8207 -4.9831 -0.4928 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2856 -4.9101 1.2028 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1897 4.3873 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0221 4.0339 -2.5899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8065 5.2192 -0.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 25 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 18 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
5 23 1 0 0 0 0
6 17 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 24 2 0 0 0 0
8 19 2 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 13 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 17 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 20 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 21 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
18 22 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 25 1 0 0 0 0
22 26 2 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 51 1 0 0 0 0
27 52 1 0 0 0 0
27 53 1 0 0 0 0
27 54 1 0 0 0 0
28 30 1 0 0 0 0
28 55 1 0 0 0 0
29 30 2 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2-chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)-9-(oxan-4-yl)purine
4.2 InChl
InChI=1S/C22H27ClN6O/c1-15-24-21(28-11-9-27(2)10-12-28)19-22(25-15)29(16-7-13-30-14-8-16)20(26-19)17-5-3-4-6-18(17)23/h3-6,16H,7-14H2,1-2H3
4.3 InChlKey
UCMNDPDJRSEZPL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=NC2=C(C(=N1)N3CCN(CC3)C)N=C(N2C4CCOCC4)C5=CC=CC=C5Cl
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
