3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 49 0 0 0 0 0 0 0999 V2000
0.0035 2.3405 0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2417 -3.5214 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2529 -3.5197 -0.0033 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2604 2.4628 -0.0019 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2528 2.4743 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7135 -0.1287 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -0.1334 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2321 1.1476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2274 1.1501 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5770 -1.2854 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5778 -1.2816 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6080 1.5973 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6021 1.6029 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9896 -1.8392 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9966 -1.8422 1.2020 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9888 -1.8388 1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9958 -1.8388 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2660 1.8115 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2604 1.8194 1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2670 1.8129 1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2602 1.8192 -1.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8166 -2.9497 -1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8264 -2.9506 1.1463 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8156 -2.9493 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8255 -2.9473 -1.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5823 2.2412 -1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5757 2.2520 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5832 2.2424 1.1473 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5756 2.2517 -1.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 -1.4308 -2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6914 -1.4367 2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6832 -1.4301 2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6898 -1.4308 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7819 1.6514 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7771 1.6589 2.1615 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7837 1.6539 2.1604 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7768 1.6585 -2.1601 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1697 -3.4240 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1808 -3.4251 2.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1680 -3.4233 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1791 -3.4193 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1440 2.4234 -2.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1375 2.4360 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1457 2.4256 2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1372 2.4354 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 22 2 0 0 0 0
2 24 1 0 0 0 0
3 23 2 0 0 0 0
3 25 1 0 0 0 0
4 26 2 0 0 0 0
4 28 1 0 0 0 0
5 27 2 0 0 0 0
5 29 1 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 18 2 0 0 0 0
12 20 1 0 0 0 0
13 19 2 0 0 0 0
13 21 1 0 0 0 0
14 22 1 0 0 0 0
14 30 1 0 0 0 0
15 23 1 0 0 0 0
15 31 1 0 0 0 0
16 24 2 0 0 0 0
16 32 1 0 0 0 0
17 25 2 0 0 0 0
17 33 1 0 0 0 0
18 26 1 0 0 0 0
18 34 1 0 0 0 0
19 27 1 0 0 0 0
19 35 1 0 0 0 0
20 28 2 0 0 0 0
20 36 1 0 0 0 0
21 29 2 0 0 0 0
21 37 1 0 0 0 0
22 38 1 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
27 43 1 0 0 0 0
28 44 1 0 0 0 0
29 45 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(2,4,5-tripyridin-4-ylthiophen-3-yl)pyridine
4.2 InChl
InChI=1S/C24H16N4S/c1-9-25-10-2-17(1)21-22(18-3-11-26-12-4-18)24(20-7-15-28-16-8-20)29-23(21)19-5-13-27-14-6-19/h1-16H
4.3 InChlKey
USWLOKMMUTWFMD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CN=CC=C1C2=C(SC(=C2C3=CC=NC=C3)C4=CC=NC=C4)C5=CC=NC=C5
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
