3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
2.2137 -0.4472 -0.1082 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -0.4728 -0.2282 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6173 -0.8057 1.5110 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0951 0.2990 1.9359 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5087 1.1305 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8642 1.3672 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3572 2.1026 -0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3884 2.5759 -0.2628 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8328 3.3113 -0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5398 3.5478 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0866 -0.1218 0.5938 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7763 0.3716 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8748 -1.6623 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1460 -1.4982 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0723 -1.8414 -0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5318 -2.3090 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3259 -1.9244 -0.1525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3101 -3.6231 -1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4327 1.9567 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4564 2.7722 -0.2122 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4934 4.0698 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9479 4.4892 -1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 -2.5054 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1544 -1.6142 1.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 -1.0349 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6662 -2.1170 0.9543 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9038 -1.9114 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0257 -1.7911 -1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1547 -2.0566 -0.8394 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5476 -1.8622 0.9071 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6168 -4.1567 -2.0116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 -4.1867 -0.3308 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 6 1 0 0 0 0
5 7 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 10 2 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
13 15 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 1 0 0 0 0
14 25 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
bis(prop-2-enyl) benzene-1,2-dicarboxylate
4.2 InChl
InChI=1S/C14H14O4/c1-3-9-17-13(15)11-7-5-6-8-12(11)14(16)18-10-4-2/h3-8H,1-2,9-10H2
4.3 InChlKey
QUDWYFHPNIMBFC-UHFFFAOYSA-N
4.4 Canonical SMILES
C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C
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
