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
1.1691 0.2523 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1287 -2.9659 0.3107 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2275 -1.0853 -0.3681 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3721 1.0127 0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5470 0.0819 0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0036 0.9431 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4182 0.9692 -0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2165 0.2611 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0078 2.3334 0.1298 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0614 -0.4647 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1111 -0.2254 -1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4067 2.3596 0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1938 3.0417 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1540 -1.3296 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2036 -1.0904 -1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7250 -1.6425 -0.0934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6834 0.2588 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8654 -1.0537 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2074 -1.6561 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4097 1.5569 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4527 1.7299 -0.7263 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1823 -0.8198 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 2.9294 0.2105 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6232 -0.2301 2.1697 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7119 0.1966 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3331 2.9287 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 4.1243 0.2355 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5597 -1.7600 2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6479 -1.3347 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5754 -2.3162 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5357 0.8625 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0645 -1.7042 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9980 -3.4153 0.2410 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 1 0 0 0 0
6 9 2 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
8 22 1 0 0 0 0
9 13 1 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 13 2 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-(3-phenylmethoxyphenyl)prop-2-enoic acid
4.2 InChl
InChI=1S/C16H14O3/c17-16(18)10-9-13-7-4-8-15(11-13)19-12-14-5-2-1-3-6-14/h1-11H,12H2,(H,17,18)/b10-9+
4.3 InChlKey
OFMOWGZEBJKDCT-MDZDMXLPSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)COC2=CC=CC(=C2)C=CC(=O)O
4.5 lsomeric SMILES
C1=CC=C(C=C1)COC2=CC=CC(=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
