3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 0 0 0 0 0 0999 V2000
-0.5836 2.0161 0.7517 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0821 -2.0339 0.1248 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5788 -1.4015 -0.1978 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0859 -0.1885 2.7024 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5427 1.2957 0.1042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8140 -0.0243 0.4647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4993 2.5064 -0.0358 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 1.4691 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8002 -0.7433 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2577 1.8966 -0.9319 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7745 0.7085 -1.2325 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3981 1.2654 1.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 -0.1422 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0661 -0.6531 1.5476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2441 1.1777 -1.6072 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7815 -0.2560 -1.2724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4048 0.3007 0.9945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5966 -0.4599 -0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2379 -1.9026 1.2795 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1061 -2.6878 -0.6218 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7194 -2.1431 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8808 3.4116 0.4517 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1966 2.8138 -1.0438 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0757 2.9301 -1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1442 0.8563 -2.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2564 1.8509 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2953 -0.6354 -1.8163 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8035 1.6484 -2.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8747 -0.8117 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0359 0.1457 1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7247 -2.7654 1.7407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1339 -2.0755 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7621 -1.7651 1.6994 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1964 -3.7032 -0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8354 -2.7873 -1.6785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0795 -2.2053 -0.4822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5464 -2.8457 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9943 -1.4951 -2.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 -2.7404 -1.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 18 1 0 0 0 0
3 21 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
6 9 2 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 24 1 0 0 0 0
11 16 1 0 0 0 0
11 25 1 0 0 0 0
12 17 2 0 0 0 0
12 26 1 0 0 0 0
13 15 2 0 0 0 0
13 27 1 0 0 0 0
14 19 1 0 0 0 0
15 28 1 0 0 0 0
16 18 2 0 0 0 0
16 29 1 0 0 0 0
17 18 1 0 0 0 0
17 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
21 37 1 0 0 0 0
21 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[2-methoxy-6-[(4-methoxyphenyl)methoxy]phenyl]ethanone
4.2 InChl
InChI=1S/C17H18O4/c1-12(18)17-15(20-3)5-4-6-16(17)21-11-13-7-9-14(19-2)10-8-13/h4-10H,11H2,1-3H3
4.3 InChlKey
RSNLDCUXHLFIRF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)C1=C(C=CC=C1OCC2=CC=C(C=C2)OC)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
