3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-9.5247 0.5579 0.5175 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.6950 1.8636 0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2116 2.1624 0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2197 -1.5430 1.1250 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4707 0.0831 -0.4306 N 0 0 0 0 0 0 0 0 0 0 0 0
6.4458 1.6362 0.2815 N 0 0 0 0 0 0 0 0 0 0 0 0
7.1658 -0.6629 0.1389 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6056 -2.4275 0.1136 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9676 -0.0588 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1484 -0.9756 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3319 -0.9261 -1.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2974 -0.3113 1.0809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8192 -0.7215 -1.4462 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7844 -0.1053 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4712 -0.3166 -0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6820 -0.6992 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7637 -1.7209 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2317 0.5799 -0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.1958 0.8308 0.4573 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6045 -1.4634 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1366 0.8375 -0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0547 -0.1841 -0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9358 1.1133 -1.3748 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4229 -0.6152 0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3982 2.3810 -0.6584 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8225 -0.1420 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1700 1.2001 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8713 -1.0399 0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3772 0.6672 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7934 0.9903 -0.5531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3124 -2.0289 0.1805 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5444 -1.9854 -1.1773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7745 -0.6861 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5017 -1.3371 1.4139 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7100 0.3555 1.8464 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6304 0.2985 -1.8033 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4009 -1.3971 -2.2031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3415 -0.3471 1.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5934 0.9613 0.8398 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8866 -0.4210 -1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6802 -1.2354 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0991 -2.7253 0.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9229 1.3962 -0.6929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2770 -2.3014 0.1291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4459 1.8514 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7705 0.6836 -1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1760 1.3437 -2.1295 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0291 1.2878 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5248 2.9435 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9397 3.0340 -1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4098 0.9927 0.1527 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4103 -3.0388 0.0435 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7819 -2.7914 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 48 1 0 0 0 0
2 19 2 0 0 0 0
3 25 1 0 0 0 0
3 27 1 0 0 0 0
4 24 2 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 27 2 0 0 0 0
6 29 1 0 0 0 0
7 28 1 0 0 0 0
7 29 2 0 0 0 0
8 28 1 0 0 0 0
8 52 1 0 0 0 0
8 53 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 13 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 19 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
17 20 1 0 0 0 0
17 42 1 0 0 0 0
18 21 2 0 0 0 0
18 43 1 0 0 0 0
20 22 2 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
23 25 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 26 1 0 0 0 0
25 49 1 0 0 0 0
25 50 1 0 0 0 0
26 27 1 0 0 0 0
26 28 2 0 0 0 0
29 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[4-(4-amino-5-oxo-7,8-dihydropyrimido[5,4-f][1,4]oxazepin-6-yl)phenyl]cyclohexyl]acetic acid
4.2 InChl
InChI=1S/C21H24N4O4/c22-19-18-20(24-12-23-19)29-10-9-25(21(18)28)16-7-5-15(6-8-16)14-3-1-13(2-4-14)11-17(26)27/h5-8,12-14H,1-4,9-11H2,(H,26,27)(H2,22,23,24)
4.3 InChlKey
GEVVQZHMFVFGLN-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(CCC1CC(=O)O)C2=CC=C(C=C2)N3CCOC4=NC=NC(=C4C3=O)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
