3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 0 0 0 0 0 0999 V2000
4.6299 2.3173 -0.3830 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.9094 0.0198 0.1999 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 0.8005 1.4777 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4522 -0.3818 -1.5424 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5670 -1.1666 0.3405 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6477 -0.2183 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -1.2227 0.6869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2363 -0.1447 0.7787 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.9494 0.2029 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1888 -1.4533 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7778 -0.4944 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7670 0.7484 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6978 0.8791 -0.2256 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5142 -1.5238 -0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2687 -0.3575 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9664 1.2484 0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3027 -2.2713 0.7138 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1411 -0.7569 1.6663 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2347 -1.8665 -0.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9278 1.9144 0.4318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6516 -2.3880 0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2189 1.5981 -1.1068 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0991 0.0905 -1.4955 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9622 -2.4872 -0.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3010 -0.4278 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6446 1.8113 -0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5147 0.4109 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6489 1.8935 0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 8 2 0 0 0 0
4 11 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
10 14 2 0 0 0 0
10 21 1 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 15 2 0 0 0 0
14 15 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-[(3-chlorobenzoyl)amino]acetate
4.2 InChl
InChI=1S/C11H12ClNO3/c1-2-16-10(14)7-13-11(15)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3,(H,13,15)
4.3 InChlKey
ATNIQYFSDQIEJR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CNC(=O)C1=CC(=CC=C1)Cl
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
