3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
-8.0739 -0.1901 -0.0596 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.8769 2.0029 0.4715 S 0 0 0 0 0 0 0 0 0 0 0 0
0.2427 2.8410 -1.2449 S 0 0 0 0 0 0 0 0 0 0 0 0
2.4209 -2.6981 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4967 -1.0308 0.7093 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7456 0.4682 0.1038 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6142 -2.3529 -1.4026 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4792 1.0475 -0.3736 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3995 -0.0591 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0671 -0.5367 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6038 -0.9261 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4404 1.3046 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1405 0.4798 0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1882 -1.0815 -1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6163 2.1798 0.6939 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6922 -1.9118 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 1.4040 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5675 -0.1187 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -0.0958 0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2450 -1.3376 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2837 1.0781 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6386 -1.3597 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6773 1.0561 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3547 -0.1629 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3794 -0.5246 0.9282 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3663 -1.9207 0.6612 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4855 -0.1130 -1.5539 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0732 -1.7250 -1.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4634 -1.5319 -1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0706 1.9816 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3641 3.2448 0.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3729 1.9977 -0.0764 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3451 -0.4546 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0791 1.7294 -0.8285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3487 -3.3080 -1.6181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8183 -1.7434 -2.1882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7050 -2.2809 0.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8016 2.0493 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1533 -2.3169 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2231 1.9960 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 17 2 0 0 0 0
4 16 2 0 0 0 0
5 19 2 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
6 33 1 0 0 0 0
7 16 1 0 0 0 0
7 35 1 0 0 0 0
7 36 1 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 34 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 2 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 15 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 24 2 0 0 0 0
22 39 1 0 0 0 0
23 24 1 0 0 0 0
23 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(4-chlorobenzoyl)carbamothioylamino]-4-ethyl-5-methylthiophene-3-carboxamide
4.2 InChl
InChI=1S/C16H16ClN3O2S2/c1-3-11-8(2)24-15(12(11)13(18)21)20-16(23)19-14(22)9-4-6-10(17)7-5-9/h4-7H,3H2,1-2H3,(H2,18,21)(H2,19,20,22,23)
4.3 InChlKey
MIERMBQDBLFAFW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=C(SC(=C1C(=O)N)NC(=S)NC(=O)C2=CC=C(C=C2)Cl)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
