3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 40 0 0 0 0 0 0 0999 V2000
7.5661 1.2555 1.3222 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.8809 -0.7790 1.7311 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1245 1.7972 -0.5181 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3188 -0.4741 -0.1069 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6443 -0.6581 -0.0607 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7935 -0.5085 -0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4282 0.3731 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3847 -1.6694 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3299 -0.3298 -1.4813 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5774 0.6962 -0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 0.5811 -0.2981 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3364 1.6980 -0.5062 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0438 1.5324 -0.4682 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2981 -0.7803 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5808 0.2728 -0.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9962 0.0710 -0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5989 -0.2997 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -0.0983 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4085 0.5942 0.6041 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1695 -1.3906 -0.7528 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7887 0.3972 0.6493 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5496 -1.5874 -0.7079 C 0 0 0 0 0 0 0 0 0 0 0 0
7.3593 -0.6938 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2732 0.9906 0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7508 0.9854 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6709 -2.3893 1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2044 -2.2151 0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4244 -0.3885 -1.5020 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0558 0.6411 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9523 -1.1085 -2.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7978 -1.3359 0.0400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7539 2.6813 -0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6881 2.3933 -0.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0574 -1.7884 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9789 1.4492 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5518 -2.0962 -1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9941 -2.4367 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4338 -0.8469 0.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 10 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 31 1 0 0 0 0
5 11 2 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 24 1 0 0 0 0
7 25 1 0 0 0 0
8 26 1 0 0 0 0
8 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 32 1 0 0 0 0
13 15 1 0 0 0 0
13 33 1 0 0 0 0
14 15 2 0 0 0 0
14 34 1 0 0 0 0
15 16 1 0 0 0 0
16 18 3 0 0 0 0
17 18 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-(3-fluorophenyl)ethynyl]-N-(3-methyloxetan-3-yl)pyridine-2-carboxamide
4.2 InChl
InChI=1S/C18H15FN2O2/c1-18(11-23-12-18)21-17(22)16-8-7-14(10-20-16)6-5-13-3-2-4-15(19)9-13/h2-4,7-10H,11-12H2,1H3,(H,21,22)
4.3 InChlKey
YMYCVXPMSMNWEP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(COC1)NC(=O)C2=NC=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
