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
-6.9631 -0.3865 0.4641 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.4511 3.4887 -0.0669 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1401 1.3216 -0.1694 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2091 0.3836 0.5792 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0931 0.3104 -0.6766 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2500 0.6732 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5644 0.1360 -0.3888 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1442 -0.5055 0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1073 -1.1448 -0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3817 1.2551 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8144 1.8931 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7485 -1.0499 1.2858 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3794 -1.0685 -1.1019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4673 -1.3064 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7418 1.0934 0.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2846 -0.1873 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5879 -2.1575 1.1647 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2188 -2.1761 -1.2230 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8227 -2.7207 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2553 2.1483 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3034 -0.5445 1.1581 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5918 1.1746 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9568 1.2185 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7559 -0.5137 -1.3192 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4801 -2.0240 -0.4054 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9698 2.2578 -0.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1799 2.7693 0.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5744 -0.6226 2.2703 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9163 -0.6554 -1.9945 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8765 -2.3103 0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3666 1.9744 0.1573 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0583 -2.5815 2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4021 -2.6144 -2.1996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4761 -3.5830 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3940 3.7188 -0.2094 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 20 1 0 0 0 0
2 35 1 0 0 0 0
3 20 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 21 1 0 0 0 0
4 22 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 1 0 0 0 0
6 11 2 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 14 1 0 0 0 0
9 25 1 0 0 0 0
10 15 2 0 0 0 0
10 26 1 0 0 0 0
11 20 1 0 0 0 0
11 27 1 0 0 0 0
12 17 1 0 0 0 0
12 28 1 0 0 0 0
13 18 2 0 0 0 0
13 29 1 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
17 19 2 0 0 0 0
17 32 1 0 0 0 0
18 19 1 0 0 0 0
18 33 1 0 0 0 0
19 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoic acid
4.2 InChl
InChI=1S/C17H15ClO2/c18-16-10-7-13(8-11-16)6-9-15(12-17(19)20)14-4-2-1-3-5-14/h1-5,7-8,10-12H,6,9H2,(H,19,20)/b15-12-
4.3 InChlKey
LLJYFDRQFPQGNY-QINSGFPZSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C(=CC(=O)O)CCC2=CC=C(C=C2)Cl
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C(=C\C(=O)O)/CCC2=CC=C(C=C2)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
