3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 0 0 0 0 0 0999 V2000
-0.8462 0.9525 -0.4110 O 0 0 0 0 0 0 0 0 0 0 0 0
7.3541 0.4056 0.9944 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2000 -2.2229 0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4491 2.8615 -0.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8829 0.2345 -0.0913 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3947 -0.0568 0.2613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0667 0.7387 0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7905 -1.0731 -0.5396 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1887 -0.0872 0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1115 -1.4061 0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9124 -1.8991 -0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6977 1.1070 -0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2231 0.8031 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0289 1.7374 -0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3663 -1.2208 -0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5465 0.2821 0.9713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2076 0.8228 -0.5708 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4350 0.6689 -0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4896 -2.0458 -0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6697 -0.5429 0.9132 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.6413 -1.7068 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3252 1.6474 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1356 1.7651 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8854 -1.4925 -0.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8477 -2.9244 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9027 2.1742 -0.1140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1852 1.4927 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9990 2.3742 -1.3656 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0932 2.3759 0.4152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4859 -1.5354 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5880 1.1858 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2151 0.1751 -1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1656 -0.3804 -0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4665 -2.9546 -1.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5666 -0.2793 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5155 -2.3497 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9130 -0.3262 1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0091 -1.6877 0.1391 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 22 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 10 1 0 0 0 0
3 38 1 0 0 0 0
4 22 2 0 0 0 0
5 7 2 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
6 13 1 0 0 0 0
6 15 2 0 0 0 0
6 16 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 24 1 0 0 0 0
9 10 2 0 0 0 0
10 11 1 0 0 0 0
11 25 1 0 0 0 0
12 18 2 0 0 0 0
12 26 1 0 0 0 0
13 17 2 0 0 0 0
13 27 1 0 0 0 0
14 17 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 19 1 0 0 0 0
15 30 1 0 0 0 0
16 20 2 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
18 22 1 0 0 0 0
18 33 1 0 0 0 0
19 21 2 0 0 0 0
19 34 1 0 0 0 0
20 21 1 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-phenylprop-2-enyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H16O4/c19-16-10-8-15(13-17(16)20)9-11-18(21)22-12-4-7-14-5-2-1-3-6-14/h1-11,13,19-20H,12H2/b7-4+,11-9+
4.3 InChlKey
GRZQNEYQRVPNRY-WUZDHUPESA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC(=C(C=C2)O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/COC(=O)/C=C/C2=CC(=C(C=C2)O)O
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
