3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
-5.5871 -0.1554 0.0752 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7336 0.0908 0.7500 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0266 1.1556 -1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 -1.9807 -0.5793 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4653 1.3189 0.2245 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8738 0.5798 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4460 -0.0178 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8433 1.2282 -0.8813 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6365 -0.8963 0.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0134 0.2942 -1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5057 0.6532 -0.2702 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6446 0.1444 0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -0.8964 -0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3325 1.2481 0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3555 0.2745 0.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6285 -0.8306 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7075 1.3138 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 0.3435 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5042 -0.7890 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4309 -3.0789 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7695 0.8161 1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7040 -0.5986 1.7616 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3745 1.5449 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1905 2.1244 -0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3221 -1.7798 0.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 -1.2435 1.7547 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7913 0.8204 -1.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7014 -0.5748 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8276 2.0561 1.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0998 -1.6570 -0.8911 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2520 2.1851 1.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1106 -0.8940 -1.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4063 -1.7217 -0.3263 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5699 -0.5499 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4171 -3.4825 0.5727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1533 -3.8617 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0925 -2.7717 1.2334 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 13 1 0 0 0 0
4 20 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 10 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 29 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 30 1 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(4-acetyl-2-methoxyphenyl) morpholine-4-carboxylate
4.2 InChl
InChI=1S/C14H17NO5/c1-10(16)11-3-4-12(13(9-11)18-2)20-14(17)15-5-7-19-8-6-15/h3-4,9H,5-8H2,1-2H3
4.3 InChlKey
ZMYQWDADCCMMSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=CC(=C(C=C1)OC(=O)N2CCOCC2)OC
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
