3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
5.1994 -0.9863 -1.2172 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.2424 -5.2723 1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4921 0.8966 -0.0656 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9078 2.4634 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1060 -1.0982 -0.0648 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0435 1.7333 0.0711 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2661 -0.5291 0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4556 -2.7568 -0.0485 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8103 0.3116 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3007 0.2289 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3312 1.2181 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5583 0.6873 -1.3929 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6286 0.6444 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2041 2.2353 -0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0051 0.7983 0.0257 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7856 -1.3822 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4481 1.5977 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8923 -3.2288 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9308 -4.7472 -0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0575 0.5003 -0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2245 2.5613 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4454 0.3666 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 2.4276 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2228 1.3302 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6754 -0.7773 -0.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7692 1.7613 -1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5136 0.1552 -1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9705 0.4261 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0907 0.3528 2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5852 0.1114 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8427 1.7164 1.2059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9717 2.9972 -0.0425 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7259 2.6883 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2339 -3.4010 -0.1260 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3749 -2.9007 0.9076 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4607 -2.8235 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9632 -5.1079 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4539 -5.1272 -0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4764 -0.2443 -1.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7609 3.4205 1.2259 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2178 3.1777 1.2834 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3054 1.2392 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6897 -5.0065 0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 19 1 0 0 0 0
2 43 1 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 14 1 0 0 0 0
4 11 1 0 0 0 0
4 14 2 0 0 0 0
5 10 2 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 15 1 0 0 0 0
7 16 2 0 0 0 0
8 16 1 0 0 0 0
8 18 1 0 0 0 0
8 34 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
11 15 2 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
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
17 20 2 0 0 0 0
17 21 1 0 0 0 0
18 19 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
19 37 1 0 0 0 0
19 38 1 0 0 0 0
20 22 1 0 0 0 0
20 39 1 0 0 0 0
21 23 2 0 0 0 0
21 40 1 0 0 0 0
22 24 2 0 0 0 0
23 24 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[[6-(3-chloroanilino)-9-propan-2-ylpurin-2-yl]amino]ethanol
4.2 InChl
InChI=1S/C16H19ClN6O/c1-10(2)23-9-19-13-14(20-12-5-3-4-11(17)8-12)21-16(18-6-7-24)22-15(13)23/h3-5,8-10,24H,6-7H2,1-2H3,(H2,18,20,21,22)
4.3 InChlKey
XZEFMZCNXDQXOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)NCCO)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
