3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
59 63 0 0 0 0 0 0 0999 V2000
7.2144 -1.3474 -0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1166 -1.3646 -0.4403 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7182 -0.1014 -0.0780 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6989 0.5309 -0.2042 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3706 0.7073 -0.3138 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2909 2.3879 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5948 2.7919 -0.0124 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0226 2.8971 -0.0855 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0214 -2.3145 -0.4962 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4825 -3.6106 -1.1704 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 -2.5751 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4422 -4.4217 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4419 -3.3909 1.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8599 -4.6851 1.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9383 -0.0006 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0152 0.8627 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8566 0.6521 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8049 -1.5581 -0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4672 0.5234 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1621 0.0471 -0.1178 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1669 -2.0455 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8241 2.2306 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6048 1.8752 -0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9734 1.7724 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2947 1.7046 0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0479 2.3291 0.7025 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -0.0333 -0.7406 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1456 0.5911 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9309 1.9531 -0.2101 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8908 3.5924 1.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2179 -1.8981 -1.1168 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6024 -4.2281 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9636 -3.3905 -2.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2399 -1.6381 1.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5355 -3.1295 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6598 -5.3769 -0.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -3.8962 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9648 -3.6248 2.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3325 -2.7927 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9900 -5.3473 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5978 -5.2107 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0676 -1.7138 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8274 1.7102 -0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8197 0.5959 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6816 -1.8199 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0254 -2.0653 0.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2790 0.1920 0.9631 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0118 0.5294 -0.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2798 -3.1125 0.0371 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2780 -1.9135 1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1279 2.1333 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8721 -0.1650 -0.4172 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4978 -0.9376 -1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2857 3.3820 0.2295 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3579 0.1509 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0012 2.1008 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7980 3.8375 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0788 3.4984 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6844 4.4336 0.8149 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 9 1 0 0 0 0
2 15 1 0 0 0 0
2 42 1 0 0 0 0
3 17 1 0 0 0 0
3 18 1 0 0 0 0
3 19 1 0 0 0 0
4 15 2 0 0 0 0
4 23 1 0 0 0 0
5 16 1 0 0 0 0
5 29 1 0 0 0 0
5 52 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 54 1 0 0 0 0
7 22 1 0 0 0 0
7 23 2 0 0 0 0
8 22 1 0 0 0 0
8 29 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
16 22 2 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 21 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 25 2 0 0 0 0
19 27 1 0 0 0 0
20 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
24 26 2 0 0 0 0
24 28 1 0 0 0 0
25 26 1 0 0 0 0
25 51 1 0 0 0 0
26 30 1 0 0 0 0
27 28 2 0 0 0 0
27 53 1 0 0 0 0
28 55 1 0 0 0 0
29 56 1 0 0 0 0
30 57 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine
4.2 InChl
InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
4.3 InChlKey
OVJBNYKNHXJGSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C=CC(=C1)N2CCOCC2)NC3=NC4=C(C(=N3)NC5CCCCC5)NC=N4
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
