3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
0.8352 0.3991 0.6133 N 0 0 1 0 0 0 0 0 0 0 0 0
3.2957 -1.0004 0.2616 N 0 0 2 0 0 0 0 0 0 0 0 0
0.3933 1.2340 -1.5618 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3985 2.0926 2.8527 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8283 -1.0791 0.5462 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0404 -1.5421 -0.2953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0716 0.9477 1.1865 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2615 0.4688 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5303 -1.6810 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1130 1.2448 -0.2245 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4430 -1.4456 -0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4783 -1.8276 1.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8160 -2.0805 -1.0794 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8741 2.0792 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7245 -2.3794 0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0624 -2.6322 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0165 -2.7816 -0.3697 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5869 2.9180 -0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3201 2.0629 -2.3565 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 2.9157 -1.8969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 2.0866 1.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0440 -1.4353 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0810 -2.6387 -0.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9331 -1.2221 -1.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1771 0.5984 2.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0533 2.0440 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2088 0.9102 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1824 0.8340 0.8147 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3784 -1.0902 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3970 -1.0883 -1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4985 -2.5398 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2636 -1.5152 2.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -1.9675 -1.8859 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4679 -2.4946 1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2912 -2.9429 -2.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9873 -3.2101 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3602 3.5788 -0.1506 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0666 2.0227 -3.4106 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8537 3.5609 -2.5779 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 7 1 0 0 0 0
1 10 1 0 0 0 0
2 6 1 0 0 0 0
2 8 1 0 0 0 0
2 11 1 0 0 0 0
3 10 1 0 0 0 0
3 19 2 0 0 0 0
4 21 3 0 0 0 0
5 6 1 0 0 0 0
5 9 1 0 0 0 0
5 22 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 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 12 2 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 18 1 0 0 0 0
14 21 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
18 20 2 0 0 0 0
18 37 1 0 0 0 0
19 20 1 0 0 0 0
19 38 1 0 0 0 0
20 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(4-methyl-2-phenylpiperazin-1-yl)pyridine-3-carbonitrile
4.2 InChl
InChI=1S/C17H18N4/c1-20-10-11-21(17-15(12-18)8-5-9-19-17)16(13-20)14-6-3-2-4-7-14/h2-9,16H,10-11,13H2,1H3
4.3 InChlKey
DHUHYBBSQWQGSN-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCN(C(C1)C2=CC=CC=C2)C3=C(C=CC=N3)C#N
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
