3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
-7.7344 0.2469 1.0699 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-1.8102 -1.4801 0.4583 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0947 -0.7124 -0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8399 -0.1970 -0.2228 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9454 -0.9131 0.5992 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6557 1.3275 -0.2394 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9516 -1.7718 -0.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7856 0.2215 -1.5150 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1551 -1.1800 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9901 0.8471 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2547 -0.6656 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1837 0.0802 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0593 0.4655 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4743 0.4114 -0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4237 -0.3132 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8345 1.0854 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2360 -0.6119 0.8520 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9552 1.5599 0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7426 -0.3641 -0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1532 1.0345 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8013 0.6194 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1073 0.3098 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2814 -2.3758 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3942 -2.4302 0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1276 1.0102 -1.8833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1157 -0.3567 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8303 -0.6841 1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8108 -2.0115 0.9143 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5391 1.4367 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6540 1.5284 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0368 0.3989 -1.9660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6100 1.4235 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1510 -0.8439 -2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0996 1.6515 1.3418 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8228 -1.4146 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3094 2.5566 -0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4752 -0.9333 -1.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4230 1.5640 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8399 0.8335 0.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 11 2 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
3 11 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 12 1 0 0 0 0
5 12 1 0 0 0 0
5 17 2 0 0 0 0
6 12 2 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 10 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 13 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 2 0 0 0 0
14 16 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 21 1 0 0 0 0
17 35 1 0 0 0 0
18 21 2 0 0 0 0
18 36 1 0 0 0 0
19 22 2 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-chlorophenyl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
4.2 InChl
InChI=1S/C16H17ClN4O/c17-14-4-2-13(3-5-14)12-15(22)20-8-10-21(11-9-20)16-18-6-1-7-19-16/h1-7H,8-12H2
4.3 InChlKey
ONKTTXQXYKXKQV-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)CC3=CC=C(C=C3)Cl
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
