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
-2.7510 1.9422 -0.4310 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5039 -0.0954 0.2767 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1467 0.5668 0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8067 -1.7087 -0.2008 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4261 -0.8394 0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2847 0.6915 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 0.4373 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1645 -0.3309 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3060 -1.8618 0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6752 -1.6075 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0015 -1.1048 -0.0426 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9736 -0.1670 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5636 0.3725 -0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3971 -0.5653 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 2.8522 0.6633 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -0.2987 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2510 1.7169 0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 1.2539 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9431 -2.8628 0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3548 -2.4084 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2773 -2.1529 -0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7659 0.8902 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8813 -0.2735 0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8242 -0.1011 -1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8560 3.0303 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5282 2.4682 1.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2369 3.8009 0.2874 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2064 -1.3430 -1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9232 0.3633 -1.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3136 -0.0632 -0.6881 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3379 1.6053 0.0071 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9292 2.3805 -0.7567 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9854 2.2109 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 16 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
4 14 2 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 7 1 0 0 0 0
6 8 2 0 0 0 0
7 18 1 0 0 0 0
8 10 1 0 0 0 0
9 10 2 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
11 12 2 0 0 0 0
11 21 1 0 0 0 0
12 14 1 0 0 0 0
12 22 1 0 0 0 0
13 17 1 0 0 0 0
13 23 1 0 0 0 0
13 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
17 31 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C13H16O4/c1-4-17-13(14)8-6-10-5-7-11(15-2)12(9-10)16-3/h5-9H,4H2,1-3H3/b8-6+
4.3 InChlKey
SUFLQJBENWTBOL-SOFGYWHQSA-N
4.4 Canonical SMILES
CCOC(=O)C=CC1=CC(=C(C=C1)OC)OC
4.5 lsomeric SMILES
CCOC(=O)/C=C/C1=CC(=C(C=C1)OC)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
