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
-8.2690 -0.2222 0.1284 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.4214 -0.4009 0.3191 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.6688 -1.7072 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6844 -0.1678 1.7290 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4923 -0.7415 -0.2171 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2679 1.4948 -0.4874 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3939 0.7720 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8508 0.5250 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1893 0.0866 -0.0445 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5437 1.1466 0.6270 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5291 -0.3283 -1.2864 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1990 -0.6185 0.5072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6162 -0.3587 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9090 0.9157 0.7946 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8945 -0.5593 -1.1188 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5300 -1.4121 0.3391 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0614 0.9439 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5844 0.0626 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3338 0.1396 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8887 -1.1630 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4201 1.1930 -0.1117 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7505 0.3997 -0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 1.7765 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1134 0.6961 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3521 0.9285 -0.7067 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0297 1.8133 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0036 -0.8196 -2.1012 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9696 -1.4719 1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4338 1.4071 1.6099 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4078 -1.2264 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1998 -2.4336 0.5121 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3791 1.7898 0.0651 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5643 -2.0132 0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7481 2.2150 -0.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4474 -0.5636 -0.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
1 18 1 0 0 0 0
2 3 2 0 0 0 0
2 4 2 0 0 0 0
2 7 1 0 0 0 0
2 9 1 0 0 0 0
5 22 1 0 0 0 0
5 35 1 0 0 0 0
6 22 2 0 0 0 0
7 8 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 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
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 16 2 0 0 0 0
13 17 1 0 0 0 0
14 18 2 0 0 0 0
14 29 1 0 0 0 0
15 18 1 0 0 0 0
15 30 1 0 0 0 0
16 20 1 0 0 0 0
16 31 1 0 0 0 0
17 21 2 0 0 0 0
17 32 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
19 22 1 0 0 0 0
20 33 1 0 0 0 0
21 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[(E)-2-[(4-chlorophenyl)methylsulfonyl]ethenyl]benzoic acid
4.2 InChl
InChI=1S/C16H13ClO4S/c17-15-7-3-13(4-8-15)11-22(20,21)10-9-12-1-5-14(6-2-12)16(18)19/h1-10H,11H2,(H,18,19)/b10-9+
4.3 InChlKey
KBEKQQJUNVQLDZ-MDZDMXLPSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1CS(=O)(=O)C=CC2=CC=C(C=C2)C(=O)O)Cl
4.5 lsomeric SMILES
C1=CC(=CC=C1CS(=O)(=O)/C=C/C2=CC=C(C=C2)C(=O)O)Cl
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
