3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 43 0 0 0 0 0 0 0999 V2000
-2.9386 -3.8965 -0.1624 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.7015 1.0795 0.3129 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8584 1.0364 0.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.7269 1.6875 0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5490 -0.3293 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5568 -1.3724 -0.0752 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1906 -1.9700 -0.0713 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2980 1.1315 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1129 -0.1075 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7944 0.3177 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8122 1.8524 -1.2521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8419 1.7654 1.2773 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9814 2.0875 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8144 -0.6694 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5986 -1.3045 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9567 -0.6704 0.0718 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5188 -2.2367 -0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5360 -0.4553 1.3166 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6202 -0.3044 -1.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7975 0.1346 1.3974 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8817 0.2854 -1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4704 0.5049 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3338 1.4338 -0.9161 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6848 0.1054 -0.0442 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4316 1.3771 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9065 1.8263 -1.2898 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5010 2.9026 -1.2692 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4823 1.2284 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9366 1.7375 1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5321 2.8117 1.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3076 3.1182 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5372 -1.9042 -0.9331 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4791 -2.0120 0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7782 0.6583 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0201 -0.7379 2.2301 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1692 -0.4693 -2.0680 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2508 0.3035 2.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3480 0.5488 -1.9555 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3027 1.8775 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5363 0.5518 -1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7634 2.1965 -1.4569 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 22 1 0 0 0 0
2 23 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 14 1 0 0 0 0
5 15 1 0 0 0 0
5 34 1 0 0 0 0
6 9 2 0 0 0 0
6 17 1 0 0 0 0
7 14 1 0 0 0 0
7 17 2 0 0 0 0
8 11 1 0 0 0 0
8 12 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
10 14 2 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
18 20 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 22 2 0 0 0 0
20 37 1 0 0 0 0
21 22 1 0 0 0 0
21 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
4.2 InChl
InChI=1S/C16H18ClN5O/c1-10(2)22-9-19-13-14(20-16(17)21-15(13)22)18-8-11-4-6-12(23-3)7-5-11/h4-7,9-10H,8H2,1-3H3,(H,18,20,21)
4.3 InChlKey
PDMSQJKBAMAEQE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)N1C=NC2=C(N=C(N=C21)Cl)NCC3=CC=C(C=C3)OC
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
