3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 45 0 1 0 0 0 0 0999 V2000
-2.7719 -1.8425 -2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2081 -0.9918 0.2413 N 0 0 1 0 0 0 0 0 0 0 0 0
2.8646 -2.0535 0.3560 N 0 0 1 0 0 0 0 0 0 0 0 0
1.3335 -0.1033 0.6094 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6575 -0.6397 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4362 -2.4355 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7711 -2.8553 -0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1411 1.3296 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1176 -0.6145 0.5200 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1540 -2.5195 -0.1542 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1064 -0.5935 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6522 2.3861 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4562 1.5706 -1.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4864 -0.2447 1.8269 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4166 -0.2163 -0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7651 -0.9774 -1.8851 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7966 0.1323 2.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4764 3.6968 0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2806 2.8813 -1.5069 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7616 0.1466 1.1149 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7907 3.9443 -0.7617 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4203 -0.1000 1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6701 -0.5063 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4879 -0.0423 0.4171 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3613 -3.0163 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4232 -2.6882 1.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9304 -3.9171 0.0207 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7295 -2.7545 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2228 -2.4403 -1.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3228 -3.5650 0.1269 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 -1.9405 0.2861 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1894 2.2049 1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1362 0.7679 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7556 -0.2560 2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1810 -0.1891 -0.9592 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 -0.0838 -2.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8103 -1.4984 -1.9843 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0658 0.4133 3.1358 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8749 4.5245 1.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2337 3.0729 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7812 0.4420 1.3444 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6587 4.9644 -1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 -2.0420 -3.3162 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 43 1 0 0 0 0
2 4 1 0 0 0 0
2 6 1 0 0 0 0
2 9 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 10 1 0 0 0 0
4 5 1 0 0 0 0
4 8 1 0 0 0 0
4 22 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 7 1 0 0 0 0
6 25 1 0 0 0 0
6 26 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 2 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 14 2 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 15 2 0 0 0 0
11 16 1 0 0 0 0
12 18 1 0 0 0 0
12 32 1 0 0 0 0
13 19 2 0 0 0 0
13 33 1 0 0 0 0
14 17 1 0 0 0 0
14 34 1 0 0 0 0
15 20 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
17 20 2 0 0 0 0
17 38 1 0 0 0 0
18 21 2 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
20 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[2-(4-methyl-2-phenylpiperazin-1-yl)phenyl]methanol
4.2 InChl
InChI=1S/C18H22N2O/c1-19-11-12-20(17-10-6-5-9-16(17)14-21)18(13-19)15-7-3-2-4-8-15/h2-10,18,21H,11-14H2,1H3
4.3 InChlKey
ABLJNOQEJRHXCJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(C(C1)C2=CC=CC=C2)C3=CC=CC=C3CO
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
