3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-1.4508 -0.7346 0.0131 S 0 0 0 0 0 0 0 0 0 0 0 0
3.3381 -2.0181 -0.0124 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.2087 -1.1531 0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4792 1.7567 0.0103 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9299 1.0329 -0.0146 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1181 -0.1545 0.0189 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9959 1.7759 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1894 0.3907 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5978 0.5368 -0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5743 1.6802 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5333 -0.3169 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8608 0.0512 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 3.0656 -0.0207 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3671 0.5072 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9872 0.2071 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7290 -1.0784 -0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3442 1.4531 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0323 -2.2666 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5652 -1.6107 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5750 -3.1244 0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0882 2.5353 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1274 -1.1718 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0385 3.9167 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3560 3.1470 -0.9140 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3634 3.1603 0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8107 -1.0297 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4388 1.4960 0.0147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9979 1.9936 -0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 1.9789 0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4370 -3.2687 -0.0368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0787 -1.2285 0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0701 -1.2406 -0.8988 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5987 -3.5090 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0466 -3.5189 -0.8640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0553 -3.5070 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 14 2 0 0 0 0
5 15 2 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
6 22 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 10 2 0 0 0 0
9 15 1 0 0 0 0
10 21 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 16 1 0 0 0 0
12 17 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
16 18 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 20 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
20 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 3-methyl-5-[(3-methylthiophene-2-carbonyl)amino]thiophene-2-carboxylate
4.2 InChl
InChI=1S/C14H15NO3S2/c1-4-18-14(17)12-9(3)7-10(20-12)15-13(16)11-8(2)5-6-19-11/h5-7H,4H2,1-3H3,(H,15,16)
4.3 InChlKey
YIIRDIPPHCEEIS-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(C=C(S1)NC(=O)C2=C(C=CS2)C)C
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
