3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 31 0 0 0 0 0 0 0999 V2000
-0.3710 -2.6346 0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3752 2.1474 0.1401 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7403 -0.2536 -0.1699 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6892 1.7971 -0.3795 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7088 -0.2285 0.6701 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3927 -0.2384 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2923 -1.4436 0.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6993 0.9649 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3845 -0.2402 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3107 0.9658 0.2488 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6810 -1.4445 -0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8424 -0.2115 0.3663 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6477 0.7862 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8060 -3.1052 -1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5766 2.8043 -1.1098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5062 -0.3541 1.0291 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1083 0.6887 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1925 1.9198 0.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2155 -2.3836 -0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2834 -1.0817 0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2665 1.6667 -0.5633 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3466 -4.0440 -1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0538 -3.2966 -1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -2.3855 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6157 3.0609 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1591 2.1726 -1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1341 3.7268 -0.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2843 -1.2918 1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3051 0.4970 1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5660 -0.3453 0.7603 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6647 1.7827 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 8 1 0 0 0 0
2 15 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 31 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
12 13 2 3 0 0 0
12 20 1 0 0 0 0
13 17 1 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
15 25 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
16 28 1 0 0 0 0
16 29 1 0 0 0 0
16 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(2,4,5-trimethoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C12H14O5/c1-15-9-7-11(17-3)10(16-2)6-8(9)4-5-12(13)14/h4-7H,1-3H3,(H,13,14)
4.3 InChlKey
XCEGAEUDHJEYRY-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC(=C(C=C1C=CC(=O)O)OC)OC
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
