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
7.6584 0.6835 0.3598 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6052 4.2282 0.5357 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9501 -0.0565 -0.1085 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6997 -0.4255 -0.3754 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0994 -1.8030 0.2101 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1941 -2.7311 -0.2497 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4609 -3.5654 0.0559 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5095 0.1293 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 -0.6489 -0.5457 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8716 0.4391 -1.3056 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8753 -1.1123 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3549 0.5856 -1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3588 -0.9640 0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5549 1.1067 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5958 -0.2862 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3364 1.4286 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0590 0.8946 -0.9191 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0991 -0.4645 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6191 -1.4466 -0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7910 -0.0146 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9768 -1.1740 -0.0719 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9313 2.0090 1.2624 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3909 2.3307 -0.7629 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8202 -2.2699 0.0639 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5439 3.4772 1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9165 3.7796 -0.7831 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0935 -0.4323 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1286 -3.6976 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3190 0.9864 0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8847 -1.4935 -1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1055 -0.3501 -2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2191 1.3892 -1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2412 -1.2863 1.7081 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1081 -2.0079 0.1011 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1227 1.4812 -0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9240 0.7534 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9426 -1.8865 1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1263 -0.1661 1.5266 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1897 1.2449 -1.7931 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3653 2.0233 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4102 0.5572 1.8690 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2470 -1.2032 1.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9847 0.5186 -0.1642 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4778 1.4770 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2871 0.0449 -1.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5206 1.7846 -1.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5896 -0.5744 1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3289 -1.3601 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1018 1.4422 1.7000 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7793 1.9269 1.9549 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3276 2.2929 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6121 1.9925 -1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3432 3.9026 2.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6349 3.5945 0.5230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0388 3.9039 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 4.4247 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0215 0.1118 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9204 -2.3800 0.3298 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7554 -4.7159 -0.1236 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 18 1 0 0 0 0
2 25 1 0 0 0 0
2 26 1 0 0 0 0
3 8 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 9 1 0 0 0 0
4 19 1 0 0 0 0
4 43 1 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
5 58 1 0 0 0 0
6 19 2 0 0 0 0
6 28 1 0 0 0 0
7 24 1 0 0 0 0
7 28 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 29 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 30 1 0 0 0 0
10 12 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 17 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 18 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 20 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 21 1 0 0 0 0
20 21 1 0 0 0 0
20 27 2 0 0 0 0
21 24 2 0 0 0 0
22 25 1 0 0 0 0
22 49 1 0 0 0 0
22 50 1 0 0 0 0
23 26 1 0 0 0 0
23 51 1 0 0 0 0
23 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 59 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-morpholin-4-ylcyclohexyl)-5-(oxan-4-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
4.2 InChl
InChI=1S/C21H31N5O2/c1-3-17(26-7-11-28-12-8-26)4-2-16(1)25-21-19-18(15-5-9-27-10-6-15)13-22-20(19)23-14-24-21/h13-17H,1-12H2,(H2,22,23,24,25)
4.3 InChlKey
DJVYXMINSBMUHH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1NC2=NC=NC3=C2C(=CN3)C4CCOCC4)N5CCOCC5
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
