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
5.2173 0.8053 -1.4148 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.3927 -1.1731 0.0173 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0327 0.9417 1.0370 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4016 1.7136 -0.1030 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7312 2.0782 0.1464 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6931 -1.3215 0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8008 -1.3397 -0.7782 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6555 -3.3230 -0.2849 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2053 0.6916 1.7348 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3785 0.7009 0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3488 -0.2849 0.8738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8573 0.0097 0.4740 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4113 -0.2278 -0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4701 0.7989 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9043 0.7345 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5996 2.1684 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2640 -1.3753 1.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4496 1.7362 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5861 0.9043 -1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9017 0.0100 -0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7188 -1.9131 -0.1983 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2041 -2.3349 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3381 1.4802 2.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0697 -0.2491 2.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1469 3.0881 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4426 -2.0580 1.6462 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1156 -0.9628 2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1782 -1.9740 1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4364 2.5606 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4257 0.2149 -2.7717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5488 0.6795 -1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6639 1.9183 -2.3449 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0453 -3.0112 -0.6126 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2790 -2.8528 -0.5156 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1844 -2.0722 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8726 -3.8109 0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3932 -3.8249 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 13 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 10 2 0 0 0 0
4 18 1 0 0 0 0
5 15 1 0 0 0 0
5 16 2 0 0 0 0
6 12 1 0 0 0 0
6 21 2 0 0 0 0
7 20 2 0 0 0 0
7 21 1 0 0 0 0
8 21 1 0 0 0 0
8 36 1 0 0 0 0
8 37 1 0 0 0 0
9 10 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
11 13 2 0 0 0 0
11 17 1 0 0 0 0
12 15 2 0 0 0 0
13 14 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 25 1 0 0 0 0
17 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
18 29 1 0 0 0 0
19 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]purin-2-amine
4.2 InChl
InChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
4.3 InChlKey
QULDDKSCVCJTPV-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N
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
