3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
1.6236 0.3659 0.1151 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0188 1.2442 -0.1498 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.7515 -1.0166 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4579 -0.7369 -0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8947 -0.3186 -0.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2792 0.1562 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4772 -0.2726 0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5925 1.1928 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2274 -1.0950 -0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5383 0.2303 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5697 -0.4833 1.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9707 0.9785 0.4128 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6057 -1.3093 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8738 0.6192 -1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9053 -0.0942 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5573 0.4572 0.0763 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9141 -0.4972 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8551 0.4699 -0.0354 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2868 0.1094 -0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2631 -1.0584 -1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2933 -1.5846 0.4418 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2028 2.1681 0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3884 -1.9447 -0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0151 0.3637 -2.1735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0714 -0.9091 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6096 1.8087 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9831 -2.2904 -0.5514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3814 1.0491 -1.9872 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4375 -0.2196 2.1177 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5972 0.7604 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2248 -1.5392 0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6122 1.5241 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9821 1.0596 -0.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 6 1 0 0 0 0
2 19 1 0 0 0 0
2 33 1 0 0 0 0
3 19 2 0 0 0 0
4 5 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 10 2 0 0 0 0
5 11 1 0 0 0 0
6 8 2 0 0 0 0
6 9 1 0 0 0 0
7 12 2 0 0 0 0
7 13 1 0 0 0 0
7 17 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
9 13 2 0 0 0 0
9 23 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 15 2 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
17 18 2 0 0 0 0
17 31 1 0 0 0 0
18 19 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C16H14O3/c17-16(18)11-8-13-6-9-15(10-7-13)19-12-14-4-2-1-3-5-14/h1-11H,12H2,(H,17,18)/b11-8+
4.3 InChlKey
HCMSDYVKYZIYGA-DHZHZOJOSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)C=CC(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=CC=C(C=C2)/C=C/C(=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
