3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 0 0 0 0 0 0999 V2000
-2.6781 1.9808 1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4873 -1.2904 1.4074 O 0 0 0 0 0 0 0 0 0 0 0 0
7.2991 -0.7753 -0.5154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9003 0.2875 0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9184 0.8686 0.4805 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8881 -0.7325 -0.1287 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4476 1.5934 0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4371 -0.0822 -0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0952 1.4681 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2565 0.0202 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2636 1.1850 0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2772 0.5266 -0.1446 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7381 -1.2778 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 1.0502 -0.3514 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8509 -0.6845 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0965 -1.5456 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4917 0.7824 -0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6610 1.1293 -1.3425 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9732 -0.5154 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8085 -1.2930 -0.5694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6187 0.5208 -2.1540 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1925 -0.6904 -1.7675 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1265 -2.5259 1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2056 -1.3799 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7435 -1.3596 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1616 2.0117 1.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3672 2.2879 -0.1993 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3158 0.4850 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1825 -0.8601 -0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1791 0.8242 2.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2442 2.4510 1.6880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0844 -2.0993 0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7882 2.0688 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4601 -2.5602 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1696 1.5882 -0.7890 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2201 2.0727 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2972 -2.2325 -0.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9173 0.9899 -3.0869 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9380 -1.1633 -2.4003 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4561 -1.7225 -0.3593 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7190 -2.8641 2.6799 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8896 -3.3019 0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2051 -2.3987 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 15 1 0 0 0 0
2 23 1 0 0 0 0
3 19 1 0 0 0 0
3 40 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 13 2 0 0 0 0
10 14 1 0 0 0 0
11 12 1 0 0 0 0
12 15 1 0 0 0 0
12 18 2 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 2 0 0 0 0
14 33 1 0 0 0 0
15 20 2 0 0 0 0
16 19 2 0 0 0 0
16 34 1 0 0 0 0
17 19 1 0 0 0 0
17 35 1 0 0 0 0
18 21 1 0 0 0 0
18 36 1 0 0 0 0
20 22 1 0 0 0 0
20 37 1 0 0 0 0
21 22 2 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[4-(4-hydroxyphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
4.2 InChl
InChI=1S/C18H20N2O3/c1-23-17-5-3-2-4-16(17)18(22)20-12-10-19(11-13-20)14-6-8-15(21)9-7-14/h2-9,21H,10-13H2,1H3
4.3 InChlKey
MUYCIIDDRAFFHB-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1C(=O)N2CCN(CC2)C3=CC=C(C=C3)O
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
