3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
1.9861 -1.3567 0.5867 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9316 2.4286 0.0262 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.3241 1.0306 -0.1735 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0220 -3.1964 -0.4250 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3071 -1.0978 1.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4857 0.1875 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2597 -2.0103 0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4241 0.2440 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 1.2882 0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7052 -1.0013 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5891 1.4317 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8735 2.4758 0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7177 0.3869 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9314 1.0732 -0.1092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8139 2.5476 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9064 -1.7031 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4396 -1.7167 -0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1327 0.3712 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1201 -1.0168 -0.3454 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9621 -2.0727 0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2596 -1.2409 0.1349 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9629 2.9474 1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0150 -0.8553 2.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2662 -1.6256 1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1879 -2.9350 1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5385 -2.2603 -0.4435 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0309 -0.6203 -0.8274 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9732 1.2438 1.5676 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3209 1.4875 -2.0868 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2697 3.3447 0.3016 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 0.9707 -0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9166 -2.7853 -0.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9423 3.4723 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4812 -2.7169 -0.7477 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0488 -1.5759 -0.4237 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1565 -0.2639 0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0463 0.3841 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0750 2.6304 1.9106 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8690 2.6211 1.8748 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9674 4.0393 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 20 1 0 0 0 0
2 14 1 0 0 0 0
2 22 1 0 0 0 0
3 18 1 0 0 0 0
3 37 1 0 0 0 0
4 20 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
9 12 2 0 0 0 0
9 28 1 0 0 0 0
10 13 2 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
11 15 2 0 0 0 0
11 29 1 0 0 0 0
12 15 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
14 18 2 0 0 0 0
15 33 1 0 0 0 0
16 19 2 0 0 0 0
16 32 1 0 0 0 0
17 21 2 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
21 36 1 0 0 0 0
22 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-phenylethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H18O4/c1-21-17-13-15(7-9-16(17)19)8-10-18(20)22-12-11-14-5-3-2-4-6-14/h2-10,13,19H,11-12H2,1H3/b10-8+
4.3 InChlKey
CZQNYPBIOHVQQN-CSKARUKUSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=CC=C2)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=CC=C2)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 羌活 |
Root and rhizome of Incised Notoptergium |
Radix et Rhizoma Notopterygii |
7. 相关靶点
8. 相关疾病
