3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 1 0 0 0 0 0999 V2000
-1.4431 -1.4819 -0.4906 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9853 -2.1001 -1.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7123 3.5371 1.5243 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6354 1.9682 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7074 1.3718 0.3852 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4068 -3.2372 0.5967 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7679 -1.3585 -1.1626 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.0208 -0.0510 -0.4450 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6833 -2.1968 -0.4872 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4030 -0.0540 0.8965 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8712 1.1579 -1.1247 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6354 1.1516 1.5584 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1039 2.3636 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4858 2.3605 0.8786 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2044 -0.8560 0.4580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3398 0.1939 -0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5150 0.9450 -0.4781 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3942 -2.1283 0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9790 -1.6390 0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2441 -1.1550 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5547 0.6460 0.4023 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7873 -1.2417 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4193 -0.4041 1.3105 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5266 2.2079 -2.2341 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4693 -1.1523 -2.1977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9597 -2.4626 0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5576 -3.1367 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5352 -0.9849 1.4408 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5736 1.1768 -2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9347 1.1356 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9856 3.3021 -0.9976 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8110 -2.9231 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5297 0.3868 -1.1417 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0586 -2.6142 0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1563 -1.9688 2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6320 -0.2727 -0.4731 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2214 -0.6477 2.0021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9671 3.3479 2.4438 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3120 1.0221 1.0622 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3455 1.3605 -2.9042 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6315 2.5001 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7932 3.0598 -2.8686 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 18 1 0 0 0 0
2 7 1 0 0 0 0
2 32 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
4 17 1 0 0 0 0
4 24 1 0 0 0 0
5 21 1 0 0 0 0
5 39 1 0 0 0 0
6 18 2 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 29 1 0 0 0 0
12 14 2 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
15 16 2 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 33 1 0 0 0 0
17 21 2 0 0 0 0
18 22 1 0 0 0 0
19 22 2 0 0 0 0
19 34 1 0 0 0 0
20 23 2 0 0 0 0
20 35 1 0 0 0 0
21 23 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
24 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2S)-2-hydroxy-2-(4-hydroxyphenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H18O6/c1-23-17-10-12(2-8-15(17)20)3-9-18(22)24-11-16(21)13-4-6-14(19)7-5-13/h2-10,16,19-21H,11H2,1H3/b9-3+/t16-/m1/s1
4.3 InChlKey
CLQSQZGNPFWGAE-UOWSJYKBSA-N
4.4 Canonical SMILES
COC1=C(C=CC(=C1)C=CC(=O)OCC(C2=CC=C(C=C2)O)O)O
4.5 lsomeric SMILES
COC1=C(C=CC(=C1)/C=C/C(=O)OC[C@H](C2=CC=C(C=C2)O)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
7. 相关靶点
8. 相关疾病
