3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-7.4366 -1.9076 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0197 -0.9352 0.4455 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3638 0.0818 0.1786 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9245 -0.5188 0.0832 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 1.1616 -0.1517 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4421 -0.7077 -0.8850 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5091 0.0664 1.3893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -0.8129 -0.8464 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9846 -0.0118 1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4801 -0.8866 0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0216 0.4614 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3316 1.8201 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0170 -1.9815 -0.5221 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6982 2.1251 -0.1678 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6399 2.8359 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1980 -0.1079 -0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0571 3.4650 -0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2531 4.1664 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2077 -1.1340 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0970 4.4809 -0.3119 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4819 -0.8607 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9219 -2.4117 -0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4602 -1.8549 0.5126 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9002 -3.4059 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1694 -3.1274 0.0212 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7345 0.2768 -1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7619 -1.4596 -1.6110 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9351 -0.1038 2.3854 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8019 1.0780 1.0773 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6106 -1.8456 -0.6340 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 -0.5474 -1.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6373 0.8033 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6867 -0.9554 1.9783 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8400 0.0937 0.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9047 -1.0325 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7326 -2.9748 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7060 -1.8890 -1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7017 2.6180 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1072 3.7377 -0.3789 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0004 4.9539 -0.2197 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6828 -1.0354 -0.8892 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4075 5.5170 -0.4111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7380 0.1179 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9455 -2.6585 -0.9130 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4479 -1.6391 0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6749 -4.3964 -0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9311 -3.9015 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 41 1 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 10 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 11 2 0 0 0 0
4 16 1 0 0 0 0
5 14 1 0 0 0 0
5 16 2 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 9 1 0 0 0 0
7 28 1 0 0 0 0
7 29 1 0 0 0 0
8 30 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 12 1 0 0 0 0
12 14 1 0 0 0 0
12 15 2 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 17 2 0 0 0 0
15 18 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 39 1 0 0 0 0
18 20 2 0 0 0 0
18 40 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 42 1 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 2 0 0 0 0
22 44 1 0 0 0 0
23 25 2 0 0 0 0
23 45 1 0 0 0 0
24 25 1 0 0 0 0
24 46 1 0 0 0 0
25 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-(2-phenylquinazolin-4-yl)piperazin-1-yl]ethanol
4.2 InChl
InChI=1S/C20H22N4O/c25-15-14-23-10-12-24(13-11-23)20-17-8-4-5-9-18(17)21-19(22-20)16-6-2-1-3-7-16/h1-9,25H,10-15H2
4.3 InChlKey
DPFKMYSBAMEGQK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1CCO)C2=NC(=NC3=CC=CC=C32)C4=CC=CC=C4
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
