3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-0.9226 1.7212 -0.4917 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2555 -1.4985 0.4859 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2309 0.3146 -0.9321 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7498 1.2048 -0.1604 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9748 -1.0051 0.1116 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3762 0.4895 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1847 -0.6409 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 -0.8836 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0102 0.3682 -0.1929 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6067 -1.8927 0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7798 -2.0141 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6603 2.7185 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6341 -0.5362 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8229 3.6873 0.5356 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9403 0.0062 0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3379 -0.5388 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6871 -1.5004 0.4741 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5856 1.2760 -0.3060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2075 -2.7947 0.1263 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2170 -2.9962 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5304 2.2678 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2574 3.2528 0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3183 -1.9509 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6492 4.4749 1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9757 4.1498 -0.4451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7509 3.1638 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4500 -0.9918 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0654 0.2708 0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5308 -1.2905 -0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 -1.6671 -0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0687 -0.5560 0.8735 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0319 -2.3181 1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 13 2 0 0 0 0
4 15 2 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
5 23 1 0 0 0 0
6 7 2 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 2 0 0 0 0
8 11 1 0 0 0 0
9 18 1 0 0 0 0
10 11 2 0 0 0 0
10 19 1 0 0 0 0
11 20 1 0 0 0 0
12 14 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 16 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-acetamido-2-ethoxybenzoate
4.2 InChl
InChI=1S/C12H15NO4/c1-4-17-11-7-9(13-8(2)14)5-6-10(11)12(15)16-3/h5-7H,4H2,1-3H3,(H,13,14)
4.3 InChlKey
GOVWOKSKFSBNGD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)NC(=O)C)C(=O)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
