3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 0 0 0 0 0 0999 V2000
4.2478 3.1186 -0.1609 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.9997 -0.5546 0.2990 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2953 0.0671 0.0206 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3603 -2.2135 0.0581 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2450 1.4604 -0.0654 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5660 -1.8965 0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5012 0.5323 -0.0771 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6208 1.1693 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0525 0.7102 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6902 0.2286 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5393 -0.8603 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9167 -0.6888 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6687 0.5588 1.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7628 0.4366 -1.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9950 0.1336 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 0.0114 -1.0150 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7053 -0.1402 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6024 -2.7913 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5970 1.5353 -0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6670 -0.8169 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4827 1.7612 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4163 1.8497 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0634 -0.8809 0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1252 0.7671 2.2405 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2922 0.5494 -2.0615 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4757 -2.7025 0.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4696 0.0170 2.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5818 -0.1840 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7328 -3.8635 0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6853 -1.1359 -0.6897 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1959 -1.6421 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7537 0.0880 -1.5455 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 17 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 18 1 0 0 0 0
4 26 1 0 0 0 0
5 10 2 0 0 0 0
5 19 1 0 0 0 0
6 12 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
13 15 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 25 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 17 1 0 0 0 0
16 28 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
20 31 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[(4-methoxyphenyl)methyl]-7H-purin-6-amine
4.2 InChl
InChI=1S/C13H12ClN5O/c1-20-9-4-2-8(3-5-9)6-15-11-10-12(17-7-16-10)19-13(14)18-11/h2-5,7H,6H2,1H3,(H2,15,16,17,18,19)
4.3 InChlKey
UHQWIUXGLBJTRI-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CNC2=NC(=NC3=C2NC=N3)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
