3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 48 0 0 0 0 0 0 0999 V2000
-3.3923 -4.1134 0.3273 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9676 3.4691 -0.0593 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3800 -1.9306 0.1447 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5344 -1.3281 -0.0221 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4111 0.7192 -0.0504 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8187 0.6215 -0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3106 2.8307 -0.0803 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2424 2.9171 -0.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6448 -2.0532 0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2334 -2.0041 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6635 -3.4993 0.1282 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3866 -3.4524 -0.4368 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5907 0.0696 -0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5021 2.0650 -0.0816 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6985 2.7518 -0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8359 1.9703 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0468 2.4715 -0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0463 1.5958 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1615 0.6881 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6819 1.2583 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0513 -0.5767 -0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3534 1.0729 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3248 -1.0719 0.1089 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1329 -1.4567 -0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4351 0.1930 0.6867 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1986 -3.2080 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5059 -2.0249 1.6971 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6201 -1.6103 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8437 -1.9698 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5072 -1.5206 -0.6508 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4063 -4.0711 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9351 -3.5619 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6408 -3.5136 -1.5021 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4441 -3.9898 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7615 3.8326 -0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8225 2.4206 -0.1400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4901 3.8325 -0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2281 0.2788 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1386 -0.9008 -1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4672 2.0486 1.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9800 -2.4224 -0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3606 0.4973 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1362 -3.7602 -0.3431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4184 -3.7876 0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0180 -3.1181 -1.5414 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 8 1 0 0 0 0
2 17 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 13 1 0 0 0 0
5 13 1 0 0 0 0
5 14 2 0 0 0 0
6 13 2 0 0 0 0
6 16 1 0 0 0 0
7 14 1 0 0 0 0
7 17 1 0 0 0 0
7 37 1 0 0 0 0
8 18 2 0 0 0 0
9 11 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 31 1 0 0 0 0
11 32 1 0 0 0 0
12 33 1 0 0 0 0
12 34 1 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 20 2 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
21 24 1 0 0 0 0
21 39 1 0 0 0 0
22 25 2 0 0 0 0
22 40 1 0 0 0 0
23 24 2 0 0 0 0
23 25 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
26 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-methoxyphenyl)-N-(2-morpholin-4-ylpyrimidin-4-yl)-1,2-oxazol-5-amine
4.2 InChl
InChI=1S/C18H19N5O3/c1-24-14-4-2-13(3-5-14)15-12-17(26-22-15)20-16-6-7-19-18(21-16)23-8-10-25-11-9-23/h2-7,12H,8-11H2,1H3,(H,19,20,21)
4.3 InChlKey
WRCGBYNVBFVRTN-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)C2=NOC(=C2)NC3=NC(=NC=C3)N4CCOCC4
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
