3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-1.3155 3.3098 0.1258 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.5308 -1.8874 1.3819 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6839 -0.8854 -0.5569 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 0.9020 0.6292 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0452 0.7665 -0.5594 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6185 -1.4088 0.4164 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1317 2.3076 -0.4166 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9225 0.2223 0.4429 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4403 0.3912 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7482 1.1048 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2857 -1.1091 0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3581 -0.2622 0.2679 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0719 2.1525 0.0951 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5381 -0.5284 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7230 -0.0048 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8942 1.7359 -1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8117 -1.1264 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1075 -2.7461 0.7343 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5552 -0.6215 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3238 0.9209 1.2962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6441 -1.7428 -1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0157 -1.4906 -1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8951 1.2247 1.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1572 -0.3289 2.0396 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8828 1.3240 -1.4590 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0115 2.6163 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4171 2.0252 -2.1826 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7615 -1.3657 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3613 -3.3616 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9919 -2.6516 1.3725 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4091 -3.2380 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6259 -0.4355 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9935 1.9496 1.1244 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4183 0.9210 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0666 0.6120 2.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2249 -2.4196 -2.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6636 -1.9705 -2.3205 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 14 2 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 13 1 0 0 0 0
5 10 1 0 0 0 0
5 14 1 0 0 0 0
5 16 1 0 0 0 0
6 11 1 0 0 0 0
6 14 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 13 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
12 15 1 0 0 0 0
12 17 2 0 0 0 0
15 19 2 0 0 0 0
15 20 1 0 0 0 0
16 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 21 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
19 22 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
21 22 2 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-chloro-1,3-dimethyl-7-[(2-methylphenyl)methyl]purine-2,6-dione
4.2 InChl
InChI=1S/C15H15ClN4O2/c1-9-6-4-5-7-10(9)8-20-11-12(17-14(20)16)18(2)15(22)19(3)13(11)21/h4-7H,8H2,1-3H3
4.3 InChlKey
DEDDPQPYPOGMRX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC=CC=C1CN2C3=C(N=C2Cl)N(C(=O)N(C3=O)C)C
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
