3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 30 0 1 0 0 0 0 0999 V2000
2.3485 1.2384 -0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6801 -1.4444 0.6188 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1852 0.3979 -0.0859 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5416 -1.0889 -0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0383 0.7696 -1.0234 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4882 0.8814 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8350 -0.6003 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2935 0.3557 -0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7987 -0.9046 -0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0015 1.2386 0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0338 -1.2886 -0.2302 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2365 0.8544 0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7527 -0.4093 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8885 0.5976 0.9538 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7014 -1.7159 0.0821 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7651 -1.3421 -1.2742 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1810 0.3388 -2.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0095 1.8569 -1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1140 2.2201 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2716 1.1278 1.4980 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3533 1.4834 0.1523 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 -0.8146 -0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6473 -0.8465 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9244 -2.4227 0.4689 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2541 -1.5954 -1.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6080 2.2243 0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4369 -2.2716 -0.4558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7962 1.5388 1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7145 -0.7082 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
1 19 1 0 0 0 0
2 4 1 0 0 0 0
2 7 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 14 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 7 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 9 2 0 0 0 0
8 10 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
10 12 2 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-benzylpiperazine
4.2 InChl
InChI=1S/C11H16N2/c1-2-4-10(5-3-1)8-11-9-12-6-7-13-11/h1-5,11-13H,6-9H2
4.3 InChlKey
RITMXTLCKYLIKW-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CNC(CN1)CC2=CC=CC=C2
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
