3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
9.0621 0.0023 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.0620 0.0023 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8200 -0.0014 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8199 -0.0013 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2668 0.0004 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2666 0.0004 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1226 1.1040 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1223 1.1040 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1227 -1.1064 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1227 -1.1065 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0304 -0.0011 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0302 -0.0011 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 1.1041 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7275 1.1040 0.4893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7278 -1.1062 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7279 -1.1062 -0.4863 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9638 1.1963 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9637 1.1964 -0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9658 -1.1945 -0.1307 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9656 -1.1946 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6000 -0.0011 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6014 -0.0011 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3484 1.1437 0.1273 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3482 1.1438 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
8.3503 -1.1402 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.3502 -1.1401 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6229 1.9742 -0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6224 1.9742 0.9064 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6231 -1.9764 0.9016 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6232 -1.9764 -0.9018 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1977 1.9703 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1973 1.9702 0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1978 -1.9722 0.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1981 -1.9722 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4823 2.1589 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4822 2.1589 -0.2643 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4860 -2.1577 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4858 -2.1578 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9392 2.0476 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9391 2.0477 -0.2332 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9426 -2.0432 -0.2279 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.9425 -2.0432 0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 2 0 0 0 0
1 25 1 0 0 0 0
2 24 2 0 0 0 0
2 26 1 0 0 0 0
3 5 1 0 0 0 0
3 7 2 0 0 0 0
3 9 1 0 0 0 0
4 6 1 0 0 0 0
4 8 2 0 0 0 0
4 10 1 0 0 0 0
5 17 2 0 0 0 0
5 19 1 0 0 0 0
6 18 2 0 0 0 0
6 20 1 0 0 0 0
7 13 1 0 0 0 0
7 27 1 0 0 0 0
8 14 1 0 0 0 0
8 28 1 0 0 0 0
9 15 2 0 0 0 0
9 29 1 0 0 0 0
10 16 2 0 0 0 0
10 30 1 0 0 0 0
11 13 2 0 0 0 0
11 15 1 0 0 0 0
11 21 1 0 0 0 0
12 14 2 0 0 0 0
12 16 1 0 0 0 0
12 22 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
17 23 1 0 0 0 0
17 35 1 0 0 0 0
18 24 1 0 0 0 0
18 36 1 0 0 0 0
19 25 2 0 0 0 0
19 37 1 0 0 0 0
20 26 2 0 0 0 0
20 38 1 0 0 0 0
21 22 3 0 0 0 0
23 39 1 0 0 0 0
24 40 1 0 0 0 0
25 41 1 0 0 0 0
26 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-[2-(4-pyridin-4-ylphenyl)ethynyl]phenyl]pyridine
4.2 InChl
InChI=1S/C24H16N2/c1(19-3-7-21(8-4-19)23-11-15-25-16-12-23)2-20-5-9-22(10-6-20)24-13-17-26-18-14-24/h3-18H
4.3 InChlKey
GOPOAAAAUVXGJK-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)C3=CC=NC=C3)C4=CC=NC=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
