3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
-3.5122 0.6706 -0.2795 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5122 0.6707 0.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5608 -1.1672 0.7943 O 0 0 0 0 0 0 0 0 0 0 0 0
2.5607 -1.1679 -0.7933 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2009 0.6760 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 0.6755 -0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0002 -0.0218 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2007 2.0709 0.1313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2008 2.0705 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0001 2.7681 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4534 -0.0506 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4534 -0.0510 -0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7506 0.0303 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7507 0.0304 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5276 0.2576 0.9305 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1447 -0.8030 -1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5274 0.2571 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1450 -0.8025 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7635 -0.3822 1.0266 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3805 -1.4427 -1.1101 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7632 -0.3825 -1.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3809 -1.4421 1.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1899 -1.2322 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1900 -1.2321 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0003 -1.1096 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1185 2.6417 0.2444 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1187 2.6412 -0.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0003 3.8543 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1956 0.9197 1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5149 -0.9662 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1953 0.9188 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5154 -0.9653 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3936 -0.2182 1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7126 -2.1046 -1.9045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3932 -0.2190 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7133 -2.1035 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1521 -1.7304 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1522 -1.7301 -0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 12 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 12 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 26 1 0 0 0 0
9 10 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 17 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 29 1 0 0 0 0
16 20 2 0 0 0 0
16 30 1 0 0 0 0
17 21 1 0 0 0 0
17 31 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 23 2 0 0 0 0
19 33 1 0 0 0 0
20 23 1 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 35 1 0 0 0 0
22 24 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diphenyl benzene-1,3-dicarboxylate
4.2 InChl
InChI=1S/C20H14O4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18/h1-14H
4.3 InChlKey
FHESUNXRPBHDQM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC(=O)C2=CC(=CC=C2)C(=O)OC3=CC=CC=C3
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
