3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-2.6506 1.6569 0.4765 S 0 0 0 0 0 0 0 0 0 0 0 0
2.3583 -1.6465 -0.3473 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1922 1.9382 -0.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9556 -1.0892 1.3966 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4036 3.5334 -0.4174 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4167 -0.3428 0.6456 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4256 -3.3223 -0.5658 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9506 -0.0451 -0.3939 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3155 -0.6525 -0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0790 1.2867 -0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1414 -0.7794 -0.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1511 0.0272 0.3170 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2134 -1.1397 0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1195 2.3402 -0.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3174 -2.1539 0.5861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2068 2.9453 -0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2985 -2.1848 -0.3842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5182 -2.6745 -0.1746 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5592 2.3028 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0819 -1.5134 -1.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8663 0.0559 -1.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6280 -1.3498 1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8667 -2.9658 1.1678 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0920 0.3312 0.9915 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7460 -1.2995 0.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1750 3.4092 -1.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0265 3.7079 0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2733 -3.0708 0.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2203 -3.4665 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9687 -1.8774 -0.7751 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3601 3.0450 0.0677 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5974 1.8168 1.1069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7430 1.5232 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 15 1 0 0 0 0
3 14 1 0 0 0 0
3 16 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 12 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 17 3 0 0 0 0
8 9 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 14 1 0 0 0 0
11 12 2 0 0 0 0
11 17 1 0 0 0 0
15 18 1 0 0 0 0
15 22 1 0 0 0 0
15 23 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
16 27 1 0 0 0 0
18 28 1 0 0 0 0
18 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 5-amino-4-cyano-3-(2-ethoxy-2-oxoethyl)thiophene-2-carboxylate
4.2 InChl
InChI=1S/C12H14N2O4S/c1-3-17-9(15)5-7-8(6-13)11(14)19-10(7)12(16)18-4-2/h3-5,14H2,1-2H3
4.3 InChlKey
FLAGIUJSXKJCOB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CC1=C(SC(=C1C#N)N)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
