3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
3.7622 0.5478 -0.0561 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3648 -1.2451 0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.8569 1.4725 0.2379 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0152 -1.6004 -0.4620 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1204 0.1060 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9903 -0.0016 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0485 1.2965 0.0345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3699 -0.9759 0.8875 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0437 -0.8742 0.1715 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3442 -0.3831 0.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2374 1.3621 -0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3657 -0.5135 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5913 0.9806 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5379 1.8532 -0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4918 0.2241 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8196 -0.4172 -0.2334 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0268 -1.8318 -0.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2896 -0.2981 -1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0986 1.0052 -0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8297 2.0704 -0.7091 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9007 1.7554 1.0183 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4450 -1.1099 1.0534 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9949 -1.9572 0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9057 -0.7230 1.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8628 -1.9394 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4525 2.0756 -0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4469 -1.5816 -0.4121 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7175 2.9171 -0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4789 1.2865 0.1147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3258 -2.4324 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4798 -1.0590 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8186 -2.4861 -0.1909 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8360 2.4347 0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 16 1 0 0 0 0
2 10 1 0 0 0 0
2 17 1 0 0 0 0
3 13 1 0 0 0 0
3 33 1 0 0 0 0
4 16 2 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 18 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 10 1 0 0 0 0
9 25 1 0 0 0 0
10 13 2 0 0 0 0
11 14 2 0 0 0 0
11 26 1 0 0 0 0
12 15 2 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
propan-2-yl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C13H16O4/c1-9(2)17-13(15)7-5-10-4-6-11(14)12(8-10)16-3/h4-9,14H,1-3H3/b7-5+
4.3 InChlKey
KBTWMQRNUHIETA-FNORWQNLSA-N
4.4 Canonical SMILES
CC(C)OC(=O)C=CC1=CC(=C(C=C1)O)OC
4.5 lsomeric SMILES
CC(C)OC(=O)/C=C/C1=CC(=C(C=C1)O)OC
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
