3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-5.2874 -0.6267 -0.7134 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1605 1.9408 0.4043 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6980 -0.5879 0.2168 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1248 -0.2259 -0.0289 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 0.1972 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7767 -1.6756 0.5686 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2068 0.8103 -0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5845 -1.1244 0.9991 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0112 -1.1234 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0303 -0.0143 -0.4118 C 0 0 2 0 0 0 0 0 0 0 0 0
2.5040 0.0104 -0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2223 0.9335 0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0184 1.3133 0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4205 -1.0480 -0.1976 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3933 1.5483 0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7954 -0.8129 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2818 0.4852 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0246 -0.4260 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7865 1.0401 -1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1866 -2.2607 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6437 -2.3613 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6176 1.3078 -1.3990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0607 1.5705 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4877 -0.5741 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2522 -1.9732 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9536 -1.7882 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3947 -1.7457 0.6800 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7752 0.5532 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2917 1.4361 1.0467 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6163 0.4101 1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3574 2.1649 0.2577 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0646 -2.0669 -0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8829 0.0672 -1.0432 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7725 2.5587 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4873 -1.6402 -0.3321 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3523 0.6682 -0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0366 1.5228 0.3549 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 33 1 0 0 0 0
2 12 1 0 0 0 0
2 37 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 11 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 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 12 1 0 0 0 0
10 28 1 0 0 0 0
11 13 2 0 0 0 0
11 14 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 16 2 0 0 0 0
14 32 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
17 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(4-phenylpiperazin-1-yl)propane-1,2-diol
4.2 InChl
InChI=1S/C13H20N2O2/c16-11-13(17)10-14-6-8-15(9-7-14)12-4-2-1-3-5-12/h1-5,13,16-17H,6-11H2
4.3 InChlKey
PTVWPYVOOKLBCG-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CC(CO)O)C2=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
