3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 39 0 0 0 0 0 0 0999 V2000
-7.1833 -0.2626 1.9979 F 0 0 0 0 0 0 0 0 0 0 0 0
4.3997 -1.9081 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5880 0.3733 -0.3212 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4243 0.6480 0.1712 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0623 0.4197 -0.2932 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6519 1.8444 -0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6785 0.1902 1.1024 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7045 1.2857 0.7452 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8497 -0.8073 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4018 -0.6965 -0.1843 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6105 -1.7685 -0.5819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7656 0.4795 0.1792 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2267 -1.6337 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3121 -0.4158 -0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7261 -0.1991 -0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3260 0.1994 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0804 -0.1444 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9504 0.7552 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9135 -0.0172 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4590 0.0676 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3291 0.9669 -1.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0835 0.6234 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5064 -0.2012 -1.0813 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9941 2.5985 0.2136 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0472 2.2337 -1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0965 -0.8042 1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0274 0.4577 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6065 0.9030 0.2540 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9957 1.9506 1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0866 1.2343 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0544 -2.7140 -0.8819 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3041 1.3544 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3986 -2.4648 -0.9131 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6086 -0.5785 1.7936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3762 1.0285 -2.2053 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8155 1.3995 -2.1874 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1569 0.7882 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 9 2 0 0 0 0
3 5 1 0 0 0 0
3 9 1 0 0 0 0
3 30 1 0 0 0 0
4 12 1 0 0 0 0
4 14 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 23 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 10 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 13 2 0 0 0 0
11 31 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 15 1 0 0 0 0
15 19 3 0 0 0 0
16 17 2 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 20 1 0 0 0 0
17 34 1 0 0 0 0
18 21 2 0 0 0 0
18 35 1 0 0 0 0
20 22 2 0 0 0 0
21 22 1 0 0 0 0
21 36 1 0 0 0 0
22 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-cyclobutyl-6-[2-(3-fluorophenyl)ethynyl]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C18H15FN2O/c19-15-4-1-3-13(11-15)7-9-16-10-8-14(12-20-16)18(22)21-17-5-2-6-17/h1,3-4,8,10-12,17H,2,5-6H2,(H,21,22)
4.3 InChlKey
NEMHWVUKNWAKTM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(C1)NC(=O)C2=CN=C(C=C2)C#CC3=CC(=CC=C3)F
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
