3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 43 0 0 0 0 0 0 0999 V2000
5.6712 -1.4162 -1.4806 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-5.6960 1.1924 1.5248 S 0 0 0 0 0 0 0 0 0 0 0 0
-2.2411 0.0844 0.3114 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5543 -0.2444 0.8066 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0792 -3.3412 -0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7745 -0.1189 -1.5106 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1477 -1.9505 0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0315 -0.5657 0.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1941 -0.9133 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5626 -2.2548 0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1961 0.0370 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0576 -2.7924 0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 -0.6959 0.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3188 -0.7948 0.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1673 0.6213 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1929 -2.1951 0.5311 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3983 1.4208 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0624 2.6064 -0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0373 1.1584 -2.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2858 2.6121 0.7708 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5450 0.6632 -0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2101 0.0701 -0.3849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6972 0.0559 -0.5779 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5776 1.8415 0.6035 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9300 0.6485 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8105 2.4338 0.8766 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9868 1.8374 0.4226 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2882 1.1143 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1571 -3.8682 0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1727 -1.5443 -0.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0795 -2.8226 0.5857 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3640 3.4183 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3955 1.9547 -3.0929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9500 1.0939 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4788 0.2174 -2.7767 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7670 3.3821 1.3571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6677 2.3170 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8560 0.1965 -0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8547 3.3601 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9467 2.2989 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 15 1 0 0 0 0
2 20 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 14 1 0 0 0 0
4 22 1 0 0 0 0
5 10 2 0 0 0 0
6 22 2 0 0 0 0
7 8 2 0 0 0 0
7 10 1 0 0 0 0
7 12 1 0 0 0 0
8 11 1 0 0 0 0
9 10 1 0 0 0 0
9 13 2 3 0 0 0
11 14 2 0 0 0 0
11 28 1 0 0 0 0
12 16 2 0 0 0 0
12 29 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
15 17 2 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 19 1 0 0 0 0
18 20 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
20 36 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 24 2 0 0 0 0
23 25 2 0 0 0 0
24 26 1 0 0 0 0
24 37 1 0 0 0 0
25 27 1 0 0 0 0
25 38 1 0 0 0 0
26 27 2 0 0 0 0
26 39 1 0 0 0 0
27 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-[(3-methylthiophen-2-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-chlorobenzoate
4.2 InChl
InChI=1S/C21H13ClO4S/c1-12-8-9-27-19(12)11-18-20(23)15-7-6-13(10-17(15)26-18)25-21(24)14-4-2-3-5-16(14)22/h2-11H,1H3
4.3 InChlKey
AJAUNWQFMXIPSA-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(SC=C1)C=C2C(=O)C3=C(O2)C=C(C=C3)OC(=O)C4=CC=CC=C4Cl
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
