3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 36 0 0 0 0 0 0 0999 V2000
-5.9769 -0.3276 -0.2594 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0376 -1.4155 -0.3338 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0037 0.4072 0.1967 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4838 0.9269 0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9530 0.5911 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4513 -0.2846 -0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8919 -0.1050 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5922 0.6151 -1.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6369 0.2649 1.1114 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4244 1.1639 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7411 -1.2021 -0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9504 0.3050 -1.3494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9951 -0.0453 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6518 -0.0254 -0.1898 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6556 0.2390 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8061 1.3359 0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1230 -1.0302 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6332 -0.6563 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8138 -0.7568 0.0395 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2468 1.6577 -0.7559 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2845 1.3995 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0542 0.8687 -2.1875 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1327 0.2445 2.0734 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8040 2.0465 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3502 -2.2006 -0.3693 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4565 0.3217 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4786 -0.2934 1.9794 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 2.3269 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7246 -1.9244 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2177 -1.5655 1.4120 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6798 -0.8686 0.7227 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6309 0.1883 1.6615 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6998 -1.1947 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6300 -1.4856 0.8363 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8575 -0.4391 0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 18 1 0 0 0 0
2 6 2 0 0 0 0
3 15 1 0 0 0 0
3 19 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
7 10 2 0 0 0 0
7 11 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 16 1 0 0 0 0
10 24 1 0 0 0 0
11 17 2 0 0 0 0
11 25 1 0 0 0 0
12 14 2 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,2-bis(4-methoxyphenyl)ethanone
4.2 InChl
InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3
4.3 InChlKey
SICBLYCPRWNHHP-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=C(C=C1)CC(=O)C2=CC=C(C=C2)OC
4.5 lsomeric SMILES
-
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
