3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
4.8070 1.2213 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0500 -1.5219 0.1541 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4897 2.2206 0.4318 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3298 0.2727 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7054 0.4541 0.0093 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4479 1.0559 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 -0.9227 0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4347 -1.0958 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6920 -1.6976 0.4347 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 0.9079 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6979 0.2514 0.0231 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 0.2563 0.1815 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4671 0.9960 0.2354 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 -1.0929 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8051 0.8816 -0.5453 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9524 -1.8071 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9858 0.1672 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0594 -1.1771 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5960 2.6200 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4974 -1.9899 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2942 2.1204 -0.0835 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5829 -1.7346 0.6940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7809 -2.7698 0.5882 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0037 1.9780 0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1876 -0.7970 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9475 -1.6131 0.8669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7661 1.9270 -0.8401 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0131 -2.8516 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8479 0.6574 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9793 -1.7328 -0.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1850 3.0875 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9917 2.8249 -1.2945 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5777 3.0736 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4884 -2.4339 -0.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5741 -1.1612 -1.8277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8179 -2.7558 -1.5039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 19 1 0 0 0 0
2 7 1 0 0 0 0
2 20 1 0 0 0 0
3 13 2 0 0 0 0
4 6 2 0 0 0 0
4 8 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 2 0 0 0 0
6 21 1 0 0 0 0
7 9 1 0 0 0 0
8 9 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 24 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 13 1 0 0 0 0
12 25 1 0 0 0 0
14 16 1 0 0 0 0
14 26 1 0 0 0 0
15 17 2 0 0 0 0
15 27 1 0 0 0 0
16 18 2 0 0 0 0
16 28 1 0 0 0 0
17 18 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
19 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 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-(3,4-dimethoxyphenyl)-1-phenylprop-2-en-1-one
4.2 InChl
InChI=1S/C17H16O3/c1-19-16-11-9-13(12-17(16)20-2)8-10-15(18)14-6-4-3-5-7-14/h3-12H,1-2H3/b10-8+
4.3 InChlKey
LSHZPTCZLWATBZ-CSKARUKUSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C=CC(=O)C2=CC=CC=C2)OC
4.5 lsomeric SMILES
COC1=C(C=C(C=C1)/C=C/C(=O)C2=CC=CC=C2)OC
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
