3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
1.4053 2.8880 -0.4099 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3619 -3.9411 0.5058 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8565 1.5921 1.4488 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7928 -0.7030 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7053 0.6886 0.2387 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6516 1.6237 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2866 -1.7469 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4821 -0.7472 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7455 0.1457 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6755 0.3348 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1687 3.3003 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8956 2.3380 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6558 0.4464 -0.7327 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4697 -2.8349 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6652 -1.8352 -0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -2.8789 0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7560 -0.7512 -1.3923 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6860 -0.5621 0.8296 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7263 -1.1050 -0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3887 1.7172 -0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1497 2.0306 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4785 1.7547 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3059 -1.7258 0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0814 0.0458 -1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0003 0.3757 -1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6611 0.7484 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0647 4.2904 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2371 3.4149 1.2438 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0492 2.2630 -1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5712 0.2157 -1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8662 -3.6417 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3523 -1.8692 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7848 -1.1784 -2.3905 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4416 -0.8378 1.5595 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5124 -1.8043 -0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0355 2.5344 -0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8646 -4.5676 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 21 1 0 0 0 0
2 16 1 0 0 0 0
2 37 1 0 0 0 0
3 21 2 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
4 13 1 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
5 10 1 0 0 0 0
6 12 2 0 0 0 0
6 22 1 0 0 0 0
7 14 1 0 0 0 0
7 23 1 0 0 0 0
8 15 2 0 0 0 0
8 24 1 0 0 0 0
9 17 1 0 0 0 0
9 25 1 0 0 0 0
10 18 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 20 2 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 31 1 0 0 0 0
15 16 1 0 0 0 0
15 32 1 0 0 0 0
17 19 2 0 0 0 0
17 33 1 0 0 0 0
18 19 1 0 0 0 0
18 34 1 0 0 0 0
19 35 1 0 0 0 0
20 21 1 0 0 0 0
20 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(E)-3-phenylprop-2-enyl] (Z)-3-(4-hydroxyphenyl)prop-2-enoate
4.2 InChl
InChI=1S/C18H16O3/c19-17-11-8-16(9-12-17)10-13-18(20)21-14-4-7-15-5-2-1-3-6-15/h1-13,19H,14H2/b7-4+,13-10-
4.3 InChlKey
JDBSEUVQZVQSCN-AHGNYBSDSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=C(C=C2)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)/C=C/COC(=O)/C=C\C2=CC=C(C=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
7. 相关靶点
8. 相关疾病
