3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 0 0 0 0 0 0999 V2000
2.6640 -0.5127 0.4427 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0016 -0.8786 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5696 1.2352 -0.5719 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3307 -0.2426 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5792 0.4187 -0.1226 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3758 0.3050 -0.0457 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0901 -0.0679 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8235 -0.2979 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4199 -1.2907 0.2112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9016 1.0766 0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9378 -1.0160 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4560 1.3514 0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2195 -0.9008 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5203 0.9863 0.8306 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7914 0.5919 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8006 -0.2581 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2068 0.1560 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4093 -0.6557 0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1741 0.8795 -1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7708 1.2057 0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6524 -1.0952 -1.2673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7581 -2.3209 0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5797 1.9207 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6140 -1.8628 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7799 2.3876 -0.0372 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9421 -0.2641 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7363 -1.4194 0.1179 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8741 -1.6599 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2299 1.6720 0.3553 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6994 1.5901 1.2207 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0167 0.5196 1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0244 1.5825 -0.6014 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6355 -1.2478 0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6662 -0.4767 -0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7201 0.1878 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9298 -1.5547 0.4605 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 5 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 17 2 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 11 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
10 12 2 0 0 0 0
10 23 1 0 0 0 0
11 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 16 2 0 0 0 0
15 32 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
18 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (E)-3-[4-(3-methylbut-2-enoxy)phenyl]prop-2-enoate
4.2 InChl
InChI=1S/C15H18O3/c1-12(2)10-11-18-14-7-4-13(5-8-14)6-9-15(16)17-3/h4-10H,11H2,1-3H3/b9-6+
4.3 InChlKey
DBMLKNYVORYESN-RMKNXTFCSA-N
4.4 Canonical SMILES
CC(=CCOC1=CC=C(C=C1)C=CC(=O)OC)C
4.5 lsomeric SMILES
CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)OC)C
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
