3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
2.8602 0.2850 -0.1848 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6577 0.2106 -0.3030 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6787 0.0255 0.0572 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5247 -0.1555 -0.0702 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3398 -1.2744 0.2157 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4501 1.0493 -0.6605 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7596 -1.0918 0.7515 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8652 1.1493 -0.0921 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2820 0.0907 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6152 1.2201 0.4715 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5568 -0.9737 -0.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7768 1.2853 0.4106 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8352 -0.9085 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5020 0.2210 -0.1251 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5728 -0.9480 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9321 -0.6906 0.5246 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9352 0.5058 0.2442 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7880 -1.9072 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3765 -1.7942 -0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4885 0.7887 -1.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9821 2.0376 -0.5865 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7291 -0.7378 1.7897 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2692 -2.0615 0.7587 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4534 1.8367 -0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8372 1.5710 0.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4609 -0.0526 0.3206 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1614 2.0538 0.9053 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0444 -1.8594 -0.9361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2912 2.1662 0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3600 -1.7449 -1.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6963 -1.3477 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0514 -1.6782 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 -1.6320 0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8067 -0.2399 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8323 0.9872 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5346 -0.4054 0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4480 1.1955 -0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 5 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
4 7 1 0 0 0 0
4 8 1 0 0 0 0
4 26 1 0 0 0 0
5 7 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
6 8 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
15 16 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[4-(2-methoxyethoxy)phenyl]piperazine
4.2 InChl
InChI=1S/C13H20N2O2/c1-16-10-11-17-13-4-2-12(3-5-13)15-8-6-14-7-9-15/h2-5,14H,6-11H2,1H3
4.3 InChlKey
NTVPCGYHMHFTNW-UHFFFAOYSA-N
4.4 Canonical SMILES
COCCOC1=CC=C(C=C1)N2CCNCC2
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
