3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 34 0 0 0 0 0 0 0999 V2000
-0.6772 2.1371 -0.4930 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8323 -1.2633 0.2682 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0205 0.7297 -0.8510 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4288 -0.7319 0.4405 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5225 -0.5115 1.6536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9044 -0.4413 -0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0971 0.9046 -0.5383 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8728 -0.2539 -0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2916 0.8109 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1286 -1.5997 -0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3890 -0.5419 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2600 -1.5060 -0.5407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3241 -0.1787 -0.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3067 2.9877 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0831 -0.5900 0.5691 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2555 -1.3007 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4652 3.9068 0.9136 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6364 -2.5576 1.1765 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8983 1.7122 -0.6731 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5941 -2.5810 -0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7852 0.3154 -1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6626 -1.4456 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8359 -2.4276 -0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0519 2.4014 1.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5662 3.5801 0.2948 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 -0.4188 0.9845 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7299 -1.3022 -0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2106 4.5832 1.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7416 4.5026 0.0374 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3500 3.3262 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7197 -2.6187 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2969 -3.4477 0.6366 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1543 -2.5789 2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8778 -0.7624 1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 13 2 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 15 2 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
9 19 1 0 0 0 0
10 12 2 0 0 0 0
10 20 1 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
14 17 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(3-ethoxy-4-ethoxycarbonylphenyl)acetic acid
4.2 InChl
InChI=1S/C13H16O5/c1-3-17-11-7-9(8-12(14)15)5-6-10(11)13(16)18-4-2/h5-7H,3-4,8H2,1-2H3,(H,14,15)
4.3 InChlKey
OTGSESBEJUHCES-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C=CC(=C1)CC(=O)O)C(=O)OCC
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
