3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
3.1048 0.6000 0.5621 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4699 0.9664 -0.8058 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1834 -1.1485 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2598 0.3767 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0012 -0.3482 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7741 0.3311 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9543 -0.2187 0.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2580 -0.5707 -1.1079 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8541 1.3779 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 -0.9907 0.4339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 1.1030 0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0344 -1.2656 0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3766 -0.5065 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3193 0.3561 -0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7339 -0.0624 -0.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9937 1.1709 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7217 0.8805 0.3907 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5597 -0.8359 -0.8942 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2514 -1.1065 0.7358 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8301 -1.0525 -1.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1537 -0.0240 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5643 -1.3521 -0.4051 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1947 2.4093 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0100 -1.8342 0.5062 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1902 1.9494 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3626 -2.3021 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6726 -1.5093 0.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0877 1.3596 -0.6003 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4224 0.7396 -0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 6 1 0 0 0 0
2 15 1 0 0 0 0
2 29 1 0 0 0 0
3 15 2 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
4 17 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-propoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C12H14O3/c1-2-9-15-11-6-3-10(4-7-11)5-8-12(13)14/h3-8H,2,9H2,1H3,(H,13,14)/b8-5+
4.3 InChlKey
WTYNDSOJMSGRQV-VMPITWQZSA-N
4.4 Canonical SMILES
CCCOC1=CC=C(C=C1)C=CC(=O)O
4.5 lsomeric SMILES
CCCOC1=CC=C(C=C1)/C=C/C(=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
