3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 0 0 0 0 0 0999 V2000
-2.4079 0.5990 -0.1580 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.6344 -1.2545 -0.0717 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2021 -0.8242 0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7411 1.0311 0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2996 -1.6764 -0.5022 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8295 0.1679 -0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3667 1.4155 0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0025 1.0377 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9750 0.5883 0.7693 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3221 0.1910 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7976 0.6440 -0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0902 -0.6281 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0740 0.2682 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3666 -1.0038 0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8583 -0.5557 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1878 -0.9998 1.2243 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2492 -1.1837 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9090 2.0744 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8290 0.9799 1.3745 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2269 -1.6285 -1.5963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1538 -2.7245 -0.2180 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8073 0.4754 0.0249 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8498 0.3286 -1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3400 -1.8024 -0.5628 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4171 1.3500 1.5576 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5253 2.4696 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1434 1.1366 -1.1057 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7771 0.4822 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2323 1.3040 -1.5438 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7208 -0.9866 2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4596 0.6210 -2.2647 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9776 -1.6454 1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8526 -0.8473 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 7 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 24 1 0 0 0 0
3 5 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 6 1 0 0 0 0
4 18 1 0 0 0 0
4 19 1 0 0 0 0
5 20 1 0 0 0 0
5 21 1 0 0 0 0
6 22 1 0 0 0 0
6 23 1 0 0 0 0
7 8 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 9 2 0 0 0 0
8 27 1 0 0 0 0
9 10 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
12 14 2 0 0 0 0
12 30 1 0 0 0 0
13 15 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(E)-3-phenylprop-2-enyl]piperazine
4.2 InChl
InChI=1S/C13H18N2/c1-2-5-13(6-3-1)7-4-10-15-11-8-14-9-12-15/h1-7,14H,8-12H2/b7-4+
4.3 InChlKey
WGEIOMTZIIOUMA-QPJJXVBHSA-N
4.4 Canonical SMILES
C1CN(CCN1)CC=CC2=CC=CC=C2
4.5 lsomeric SMILES
C1CN(CCN1)C/C=C/C2=CC=CC=C2
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
