3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
0.7152 5.3270 -0.4070 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.7637 -2.6258 0.6195 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2988 0.3838 0.5820 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5626 -2.4446 -1.2548 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0315 -0.5395 1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1172 -0.1213 -1.6769 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1941 1.5273 0.4506 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5858 1.5230 0.3557 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5173 2.7039 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5353 0.3145 0.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2660 2.6950 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1629 3.8758 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 3.8714 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9248 0.1350 0.2528 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6429 -0.9536 0.5658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0160 -1.2117 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2963 -1.6177 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5259 -0.4151 -0.5574 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7422 -0.4285 -0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7943 -2.0429 0.9443 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0212 -1.0147 -0.9370 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4433 -3.2642 0.6438 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1659 -2.2124 -0.2720 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2738 -3.4646 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5978 2.7500 0.3198 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3500 2.6993 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0979 4.7772 -0.4670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3143 0.8817 -0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2114 -1.6990 1.2311 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4357 0.5136 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7192 -1.5641 1.9100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7959 -0.5801 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9686 -3.9169 1.3259 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0281 -2.8643 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5816 -4.2411 -1.3916 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 10 2 0 0 0 0
6 18 2 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 3 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 19 2 0 0 0 0
17 18 1 0 0 0 0
17 20 2 0 0 0 0
19 21 1 0 0 0 0
19 30 1 0 0 0 0
20 22 1 0 0 0 0
20 31 1 0 0 0 0
21 23 2 0 0 0 0
21 32 1 0 0 0 0
22 24 2 0 0 0 0
22 33 1 0 0 0 0
23 34 1 0 0 0 0
24 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-chloro-2-(3-thiophen-2-ylprop-2-enoyl)phenyl] furan-2-carboxylate
4.2 InChl
InChI=1S/C18H11ClO4S/c19-12-5-8-16(23-18(21)17-4-1-9-22-17)14(11-12)15(20)7-6-13-3-2-10-24-13/h1-11H
4.3 InChlKey
CIKGDBGMVCICGL-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=COC(=C1)C(=O)OC2=C(C=C(C=C2)Cl)C(=O)C=CC3=CC=CS3
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
