3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
2.5161 -1.9173 -0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1601 -0.1655 0.5698 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6459 0.1867 0.1683 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.8258 0.9153 -0.6056 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6610 0.5201 -0.6284 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2149 -1.2130 0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3013 1.1712 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1589 -0.6190 1.2951 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4829 -0.7371 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4825 0.3715 -0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0214 0.4280 0.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8956 -0.1562 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9521 -0.6260 -0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5178 1.7474 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -0.3708 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8863 2.0024 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7877 0.9434 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2174 -2.4811 -1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3061 1.3445 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5783 -0.1781 -1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1123 -1.9715 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5839 -1.7226 1.8744 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0661 1.5890 -1.3094 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4203 1.9972 0.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0874 0.0233 2.1829 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8331 -1.4387 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4536 -1.4739 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8346 -1.2584 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5077 1.1054 0.8018 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1992 0.9070 -0.9253 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2653 -0.6808 0.6165 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 -0.8812 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8493 2.5993 0.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0288 -1.1908 -0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2508 3.0255 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8532 1.1420 -0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4920 1.4123 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8386 1.6028 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4254 -1.9137 -1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8687 -3.5061 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1140 -2.5059 -1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 18 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 12 1 0 0 0 0
4 37 1 0 0 0 0
4 38 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 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 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 10 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 12 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
11 14 2 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 15 2 0 0 0 0
14 16 1 0 0 0 0
14 33 1 0 0 0 0
15 17 1 0 0 0 0
15 34 1 0 0 0 0
16 17 2 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-amine
4.2 InChl
InChI=1S/C14H23N3O/c1-18-14-6-3-2-5-13(14)17-11-9-16(10-12-17)8-4-7-15/h2-3,5-6H,4,7-12,15H2,1H3
4.3 InChlKey
OVGGXHMQXIQOBR-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=CC=CC=C1N2CCN(CC2)CCCN
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
