3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.6563 -1.6759 0.5634 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0001 2.5115 0.2100 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0060 3.3527 -1.2081 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.4705 1.2887 -0.1483 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6041 -3.3622 -0.6141 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9735 -1.6174 1.2543 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2494 -0.2877 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8866 -2.4073 0.5335 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2134 -0.2085 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5341 0.8297 0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4687 1.0205 -1.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7894 2.0587 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9822 -0.9528 -0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7568 2.1541 -0.6132 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9120 0.4174 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0815 1.1741 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2220 -1.5664 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7627 -1.7421 -0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3212 0.5605 -0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3915 -0.8098 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6027 -2.2791 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5667 -1.3809 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0306 2.9222 1.5754 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -1.4413 2.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8962 -2.2090 1.2970 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7439 -3.3698 1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1736 -2.5900 -0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7715 -1.0862 -0.7103 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7788 0.7668 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2230 1.0884 -1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2276 2.9342 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9647 0.9349 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2966 -2.6335 -0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8564 -2.6997 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3508 -1.3004 -0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4140 -0.4529 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4241 4.0261 -0.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2289 0.6980 -0.2960 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1778 2.5046 2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9674 2.6140 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9651 4.0132 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 23 1 0 0 0 0
3 14 1 0 0 0 0
3 37 1 0 0 0 0
4 19 1 0 0 0 0
4 38 1 0 0 0 0
5 21 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 14 2 0 0 0 0
11 30 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
13 18 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
16 19 2 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 22 2 0 0 0 0
18 34 1 0 0 0 0
19 20 1 0 0 0 0
20 35 1 0 0 0 0
21 22 1 0 0 0 0
22 36 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-hydroxyphenyl)ethyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H18O5/c1-22-17-12-14(4-8-16(17)20)5-9-18(21)23-11-10-13-2-6-15(19)7-3-13/h2-9,12,19-20H,10-11H2,1H3/b9-5+
4.3 InChlKey
JMSFLLZUCIXALN-WEVVVXLNSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCCC2=CC=C(C=C2)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OCCC2=CC=C(C=C2)O)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 |
| 雄蕊装鼠尾草 |
Big-flowered Javatea |
Orthosiphon stamineus |
7. 相关靶点
8. 相关疾病
