3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 42 0 0 0 0 0 0 0999 V2000
-1.4167 2.7147 -0.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9292 0.1362 -0.0887 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1718 1.0156 -0.1423 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5613 -1.5313 -0.4774 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1630 0.5556 0.5665 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8952 -0.7148 -0.6814 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5498 1.4829 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 -0.4065 -0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2789 1.9430 -0.3631 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2518 -0.2909 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1202 1.5206 -0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2057 0.5451 0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4220 0.8518 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8513 -1.9127 -0.3735 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4346 0.1101 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6061 -0.0103 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8408 -1.1266 0.1807 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4330 -1.3596 0.1991 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8694 0.5469 -0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5545 -2.1740 0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9910 -0.2677 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8335 -1.6281 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1002 -1.7781 -0.5108 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8772 -0.5502 -1.7656 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3385 2.2098 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3972 1.4775 1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2402 -0.9984 -0.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5090 -0.6864 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0055 2.9482 -0.0251 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4404 1.9957 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9751 -0.3564 0.7732 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6030 1.7847 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0750 -2.9010 -0.7607 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1416 0.7979 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8680 -1.4581 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4585 -1.8321 0.2694 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0087 1.6052 -0.3773 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4327 -3.2345 0.5558 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9869 0.1573 -0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7068 -2.2626 0.3671 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 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 10 1 0 0 0 0
4 14 2 0 0 0 0
5 10 2 0 0 0 0
5 15 1 0 0 0 0
6 8 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 9 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 31 1 0 0 0 0
13 16 1 0 0 0 0
13 32 1 0 0 0 0
14 17 1 0 0 0 0
14 33 1 0 0 0 0
15 17 2 0 0 0 0
15 34 1 0 0 0 0
16 18 2 0 0 0 0
16 19 1 0 0 0 0
17 35 1 0 0 0 0
18 20 1 0 0 0 0
18 36 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 22 2 0 0 0 0
20 38 1 0 0 0 0
21 22 1 0 0 0 0
21 39 1 0 0 0 0
22 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(E)-3-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
4.2 InChl
InChI=1S/C17H18N4O/c22-16(8-7-15-5-2-1-3-6-15)20-11-13-21(14-12-20)17-18-9-4-10-19-17/h1-10H,11-14H2/b8-7+
4.3 InChlKey
XCGMDDSRZZXNOE-BQYQJAHWSA-N
4.4 Canonical SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)C=CC3=CC=CC=C3
4.5 lsomeric SMILES
C1CN(CCN1C2=NC=CC=N2)C(=O)/C=C/C3=CC=CC=C3
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
