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
-2.0307 0.2393 0.6397 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4226 0.6399 0.4518 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9432 0.5950 -1.6628 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8538 -0.1662 -1.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8183 2.0781 -0.1726 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5700 1.9814 -0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 3.3009 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3267 3.1076 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6363 0.9201 -0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2587 0.7185 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6930 4.4270 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6951 4.3303 0.4756 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8208 -0.8864 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1364 -0.5490 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2007 -2.1024 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0976 -0.6059 -0.7054 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1884 -0.7349 0.3376 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8501 -1.6169 1.0997 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9893 -3.2257 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -1.7928 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9770 -1.8583 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -2.8039 0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3774 -3.1038 -0.0985 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5420 -2.8917 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5307 3.3887 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4108 3.0714 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1845 5.3792 0.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2843 5.2081 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1204 -2.1972 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3060 0.2497 -1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6546 0.2343 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0874 -1.5483 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5224 -4.1953 -0.1840 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5724 -1.8612 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0579 -1.7634 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3536 -3.6597 1.5622 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9915 -3.9784 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0963 -3.8159 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 14 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 25 1 0 0 0 0
8 12 1 0 0 0 0
8 26 1 0 0 0 0
11 12 2 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 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 1 0 0 0 0
16 30 1 0 0 0 0
17 21 2 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 24 2 0 0 0 0
20 34 1 0 0 0 0
21 23 1 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-1,2-dicarboxylate
4.2 InChl
InChI=1S/C20H14O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h1-14H
4.3 InChlKey
DWNAQMUDCDVSLT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2C(=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
