3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-6.5060 -0.9861 -0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9818 0.0168 -0.3118 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7784 -0.1216 -0.2354 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5590 0.0425 -0.1383 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4490 0.0225 0.0236 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.3080 1.2984 -0.0488 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3153 -1.2102 -0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6514 1.0805 0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7169 -0.9587 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1669 0.0366 -0.1808 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8327 -0.0960 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5182 1.1106 -0.7494 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5424 -1.0437 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5119 0.9529 1.0049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9123 1.1039 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9365 -1.0504 0.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6214 0.0234 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6610 -0.6798 0.7320 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0134 -0.0325 0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0516 0.4909 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4715 1.6943 -1.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7512 2.0497 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3848 -1.6585 0.7772 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8136 -1.9259 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2134 2.0189 0.6560 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4922 0.7797 1.6904 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2763 -1.8991 -0.8197 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6612 -0.5606 -1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0045 1.9599 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0387 -1.8913 0.8007 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4949 1.9162 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0270 1.0366 1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5552 0.6666 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4408 1.9415 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4491 -1.9215 0.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1085 -0.6383 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7948 -1.7221 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8793 1.0245 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5394 -0.5419 1.7754 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5955 0.3894 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6255 -0.0047 0.7034 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9412 1.5559 0.1405 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 19 1 0 0 0 0
3 20 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 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
11 14 1 0 0 0 0
12 15 1 0 0 0 0
12 29 1 0 0 0 0
13 16 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-[4-(2-methoxyethoxy)phenyl]piperazin-1-yl]ethanone
4.2 InChl
InChI=1S/C15H22N2O3/c1-13(18)16-7-9-17(10-8-16)14-3-5-15(6-4-14)20-12-11-19-2/h3-6H,7-12H2,1-2H3
4.3 InChlKey
FXGUQZXSYTXPIF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCCOC
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
