3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 44 0 0 0 0 0 0 0999 V2000
4.2658 -1.6684 -1.2032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8275 2.5248 0.6099 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6303 1.0606 -0.8988 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2943 -1.0151 0.2226 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9631 0.9814 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3992 -0.8269 0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2263 -1.5118 1.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5791 0.5476 1.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3043 -1.5674 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3892 -0.9335 -0.4632 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 1.1815 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5692 0.4410 -0.3082 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9857 -1.5439 0.6739 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1636 -1.0092 1.0166 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3843 -2.2268 -0.5167 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8575 3.2069 1.4026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4334 1.5635 -2.2184 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3094 -0.0840 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1247 0.0551 0.4166 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7348 -1.4634 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 1.0666 -0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0754 1.2216 -1.7746 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0082 -1.0245 2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5025 -2.5432 1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8424 1.0705 1.6581 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1678 -2.6389 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8903 -2.0234 -0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3145 -0.5487 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9918 -2.7758 -1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9980 -1.4367 -0.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0495 -2.9233 0.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1432 4.2638 1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8601 3.1562 0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8661 2.8576 2.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3656 2.0287 -2.5501 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1843 0.7503 -2.9074 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6422 2.3198 -2.2287 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0624 -1.8601 -1.6617 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7128 -2.1389 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7549 -1.4983 -1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4696 2.0141 -0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8309 1.8960 -2.6018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4248 0.2844 -2.2118 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9000 1.6649 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 15 1 0 0 0 0
2 11 1 0 0 0 0
2 16 1 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 19 1 0 0 0 0
5 19 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 13 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 11 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 26 1 0 0 0 0
10 12 1 0 0 0 0
11 12 2 0 0 0 0
13 14 2 3 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 21 2 3 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 22 1 0 0 0 0
21 41 1 0 0 0 0
22 42 1 0 0 0 0
22 43 1 0 0 0 0
22 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3,4,5-trimethoxyphenyl)prop-1-enyl 2-methylbut-2-enoate
4.2 InChl
InChI=1S/C17H22O5/c1-6-12(2)17(18)22-9-7-8-13-10-14(19-3)16(21-5)15(11-13)20-4/h6-7,9-11H,8H2,1-5H3
4.3 InChlKey
WGEIHIHOBIIMMO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC=C(C)C(=O)OC=CCC1=CC(=C(C(=C1)OC)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
