3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-6.1024 1.6894 1.5805 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.5040 -0.2480 -0.6009 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.9532 0.2772 -0.4226 O 0 0 0 0 0 0 0 0 0 0 0 0
7.4854 -1.3571 0.8598 O 0 0 0 0 0 0 0 0 0 0 0 0
7.5229 0.6761 -0.1741 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0704 -0.5157 0.2231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5992 -0.6191 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4059 0.3303 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8364 0.4177 0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6749 -1.3513 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1917 0.4419 -0.2792 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1048 -0.4707 0.5267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0998 1.1872 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4977 -0.4149 0.5752 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4928 1.2430 -1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2069 0.5154 0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0451 -1.2537 -0.9569 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8112 -0.3202 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6438 0.5011 -0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4463 -0.4518 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9124 -0.2766 0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 -1.6555 0.3056 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3967 -0.3434 1.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3601 1.0687 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0886 -2.0807 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6316 -1.1537 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5603 1.8135 -1.9363 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9989 -1.0408 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0163 1.9163 -1.8569 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4996 -1.9124 -1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0910 1.3917 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0664 -1.3730 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4640 -1.2904 0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 18 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 21 1 0 0 0 0
4 33 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
10 17 2 0 0 0 0
10 25 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
11 19 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
16 18 2 0 0 0 0
17 18 1 0 0 0 0
17 30 1 0 0 0 0
19 20 2 0 0 0 0
19 31 1 0 0 0 0
20 21 1 0 0 0 0
20 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-[4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
4.2 InChl
InChI=1S/C16H12Cl2O3/c17-14-7-3-12(9-15(14)18)10-21-13-5-1-11(2-6-13)4-8-16(19)20/h1-9H,10H2,(H,19,20)/b8-4+
4.3 InChlKey
NGTVZGVCDADUBF-XBXARRHUSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C=CC(=O)O)OCC2=CC(=C(C=C2)Cl)Cl
4.5 lsomeric SMILES
C1=CC(=CC=C1/C=C/C(=O)O)OCC2=CC(=C(C=C2)Cl)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
