3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 36 0 0 0 0 0 0 0999 V2000
-0.3349 -3.5524 -0.5467 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.1469 -2.0396 0.7856 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.3686 0.4009 0.0671 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7552 1.9182 0.3201 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0191 -1.5949 -0.2429 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1833 1.1410 0.2180 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3639 -1.0776 -0.1437 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6981 -0.1509 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1894 -0.2808 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2015 0.6776 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4639 0.4125 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4854 0.0159 1.2691 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0559 1.7175 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1171 0.2381 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5444 0.9097 0.0574 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7038 -1.9002 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0978 -0.3073 0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3575 1.8963 -0.5008 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4639 -0.5381 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7239 1.6658 -0.6613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2770 0.4483 -0.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5838 -1.2290 -0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6556 1.4854 -1.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4299 -0.0910 -1.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8985 0.2693 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6783 1.0709 1.4923 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9353 -0.4087 2.1162 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4518 -0.4951 1.2040 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8096 2.4844 0.3953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9058 2.1167 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5007 -1.0740 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9390 2.8490 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3570 2.4337 -1.0961 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3432 0.2824 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 19 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 13 1 0 0 0 0
4 10 1 0 0 0 0
4 13 2 0 0 0 0
5 9 2 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 30 1 0 0 0 0
7 14 1 0 0 0 0
7 16 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 31 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-(3-chlorophenyl)-9-propan-2-ylpurin-6-amine
4.2 InChl
InChI=1S/C14H13Cl2N5/c1-8(2)21-7-17-11-12(19-14(16)20-13(11)21)18-10-5-3-4-9(15)6-10/h3-8H,1-2H3,(H,18,19,20)
4.3 InChlKey
ZHIMHIHAHRYXJY-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)Cl)NC3=CC(=CC=C3)Cl
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
