3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-0.0003 -0.6563 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3115 -2.5744 -0.0126 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3116 -2.5748 0.0130 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7214 0.0811 -0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7214 0.0807 0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5852 1.3960 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5840 1.3960 0.4392 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9445 -0.4214 0.3881 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9453 -0.4215 -0.3861 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5410 -0.8010 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5417 -0.8021 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7025 2.2310 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7008 2.2318 0.4410 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0617 0.4137 0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0621 0.4144 -0.3843 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9406 1.7399 -0.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9397 1.7410 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2701 -0.3740 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2709 -0.3746 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1652 -1.3626 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1657 -1.3629 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6472 1.8148 -0.7907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6455 1.8147 0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0546 -1.4519 0.7154 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0565 -1.4521 -0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7583 -1.8668 -0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7591 -1.8678 0.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6100 3.2624 -0.7698 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6075 3.2634 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0261 0.0315 0.7087 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0270 0.0326 -0.7049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8108 2.3897 -0.0306 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8096 2.3913 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9929 0.6738 -0.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9937 0.6731 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
1 21 1 0 0 0 0
2 20 2 0 0 0 0
3 21 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 12 1 0 0 0 0
6 22 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
8 14 2 0 0 0 0
8 24 1 0 0 0 0
9 15 2 0 0 0 0
9 25 1 0 0 0 0
10 18 2 0 0 0 0
10 26 1 0 0 0 0
11 19 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
18 20 1 0 0 0 0
18 34 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-phenylprop-2-enoyl] (E)-3-phenylprop-2-enoate
4.2 InChl
InChI=1S/C18H14O3/c19-17(13-11-15-7-3-1-4-8-15)21-18(20)14-12-16-9-5-2-6-10-16/h1-14H/b13-11+,14-12+
4.3 InChlKey
FXEDRSGUZBCDMO-PHEQNACWSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CC(=O)OC(=O)C=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/C(=O)OC(=O)/C=C/C2=CC=CC=C2
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
