3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-9.1768 1.2076 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6653 -1.4595 -0.7969 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7180 1.6372 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2249 0.8294 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6399 -0.2908 -0.7185 N 0 0 0 0 0 0 0 0 0 0 0 0
6.7077 2.0052 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7158 3.1182 0.6392 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9141 -0.2956 -0.2899 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1125 -0.3822 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2702 -1.6068 0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2736 0.9100 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7535 -1.5905 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7569 0.9322 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4224 -0.3198 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6042 -0.3647 0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7758 -0.4665 1.6418 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0465 -0.2480 -0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0835 0.9398 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1577 -0.3349 0.2143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6103 -0.4515 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3396 -0.2332 -0.9046 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3923 -1.6409 -0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6240 -0.3172 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6241 -2.5965 -1.0799 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 -2.3292 1.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6089 0.8189 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3071 -0.2856 -0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 1.9478 0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2689 0.8673 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7339 -0.1951 -1.3694 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3315 -0.4811 1.7670 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5002 -1.7795 1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6933 -2.4509 -0.3788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6735 1.8554 0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5015 0.8815 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3302 -2.5227 0.3855 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5330 -1.5789 -1.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5363 1.1178 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3356 1.7773 0.7815 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8857 -1.1647 -0.5704 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6196 -0.4345 1.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1946 -0.5575 2.6404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6721 -0.1665 -1.6334 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2469 -0.5279 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7640 -0.1367 -1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4274 -2.1267 -2.0505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 -3.4946 -1.2893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 -2.9189 -0.6503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2832 -3.2148 1.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1773 -1.6606 1.8797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 -2.6361 1.6741 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.6333 2.0254 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0
8.3401 0.8852 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7434 3.2514 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2899 3.9367 0.7983 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
1 52 1 0 0 0 0
2 22 1 0 0 0 0
2 27 1 0 0 0 0
3 18 2 0 0 0 0
4 23 2 0 0 0 0
4 26 1 0 0 0 0
5 27 2 0 0 0 0
5 29 1 0 0 0 0
6 28 1 0 0 0 0
6 29 2 0 0 0 0
7 28 1 0 0 0 0
7 54 1 0 0 0 0
7 55 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 14 1 0 0 0 0
8 30 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 15 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 36 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 18 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 20 1 0 0 0 0
16 42 1 0 0 0 0
17 21 2 0 0 0 0
17 43 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 23 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
22 25 1 0 0 0 0
24 46 1 0 0 0 0
24 47 1 0 0 0 0
24 48 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
25 51 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
29 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(4-amino-7,7-dimethylpyrimido[4,5-b][1,4]oxazin-6-yl)phenyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C22H26N4O3/c1-22(2)19(26-18-20(23)24-12-25-21(18)29-22)16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-17(27)28/h7-10,12-14H,3-6,11H2,1-2H3,(H,27,28)(H2,23,24,25)
4.3 InChlKey
FUIYMYNYUHVDPT-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(C(=NC2=C(N=CN=C2O1)N)C3=CC=C(C=C3)C4CCC(CC4)CC(=O)O)C
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
