3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
68 71 0 0 0 0 0 0 0999 V2000
0.3540 -5.6921 0.3504 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5880 0.0833 -0.9019 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6530 -1.1656 -0.3899 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2822 1.5151 -0.0449 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8673 -0.4198 -0.3256 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 1.8699 0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9654 0.6750 1.2866 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0794 0.3590 -0.2514 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 -2.5109 -0.7657 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5465 -3.2791 0.4584 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1304 -3.2194 -1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7383 -4.3750 0.7394 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4290 -3.6700 1.4296 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2488 -3.5973 -0.4734 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5561 -0.1393 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0737 1.1040 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6143 2.1353 -0.0497 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4031 0.0640 0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4361 2.1108 0.9873 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3308 1.4044 0.3415 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4820 1.4896 -1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3001 -0.5334 -0.9275 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9879 1.8812 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0286 2.0800 0.3799 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6990 0.6158 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9465 2.3744 -0.4328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3007 2.6113 -0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2809 0.9333 1.4614 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0802 1.3591 -0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4703 0.8015 -0.3414 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5730 1.8513 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.9366 1.2838 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8503 -2.4551 -1.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 -4.1979 0.1110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3104 -2.7124 1.0026 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5441 -2.5920 -2.2474 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2405 -4.1348 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 -4.4907 1.4620 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8512 -4.3209 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0587 -2.7666 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7574 -2.6882 -0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 -4.1939 -1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2622 -1.0654 0.0353 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1281 -6.1159 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0938 2.0120 0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5361 3.2084 -0.2583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4266 -0.4277 0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8321 -0.1534 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5813 3.2005 1.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7245 1.7706 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4925 1.9090 -1.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0820 1.6710 -2.1313 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8602 -0.4214 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4404 -1.6038 -0.7459 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7643 3.0936 0.6670 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4082 2.9390 -1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8095 3.3656 -0.8179 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7604 0.3301 2.2263 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3387 -0.5865 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8941 2.2164 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0474 1.7205 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6734 -0.0473 0.3242 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4922 0.4051 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3613 2.7135 -0.8245 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5929 2.2135 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1918 0.4354 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.7100 2.0483 -0.4210 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.9568 0.9450 -1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 44 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 9 1 0 0 0 0
3 15 1 0 0 0 0
3 43 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 15 2 0 0 0 0
5 25 1 0 0 0 0
6 24 1 0 0 0 0
6 25 2 0 0 0 0
7 20 2 0 0 0 0
7 28 1 0 0 0 0
8 25 1 0 0 0 0
8 29 1 0 0 0 0
8 59 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 38 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 41 1 0 0 0 0
14 42 1 0 0 0 0
15 16 1 0 0 0 0
16 20 1 0 0 0 0
16 24 2 0 0 0 0
17 21 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
18 22 1 0 0 0 0
18 47 1 0 0 0 0
18 48 1 0 0 0 0
19 23 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 26 1 0 0 0 0
21 51 1 0 0 0 0
21 52 1 0 0 0 0
22 53 1 0 0 0 0
22 54 1 0 0 0 0
23 27 1 0 0 0 0
23 28 2 0 0 0 0
24 55 1 0 0 0 0
26 27 2 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
28 58 1 0 0 0 0
29 30 1 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
30 31 1 0 0 0 0
30 62 1 0 0 0 0
30 63 1 0 0 0 0
31 32 1 0 0 0 0
31 64 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[2-(butylamino)-5-[5-(morpholin-4-ylmethyl)pyridin-2-yl]pyrimidin-4-yl]amino]cyclohexan-1-ol
4.2 InChl
InChI=1S/C24H36N6O2/c1-2-3-10-25-24-27-16-21(23(29-24)28-19-5-7-20(31)8-6-19)22-9-4-18(15-26-22)17-30-11-13-32-14-12-30/h4,9,15-16,19-20,31H,2-3,5-8,10-14,17H2,1H3,(H2,25,27,28,29)
4.3 InChlKey
HSYSSKFCQHXOBP-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCNC1=NC=C(C(=N1)NC2CCC(CC2)O)C3=NC=C(C=C3)CN4CCOCC4
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
