3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
-7.9046 3.9134 1.2638 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.0454 -0.5799 0.1109 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2928 -3.2586 -0.6746 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2838 -1.3968 1.4877 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2150 0.6452 1.2299 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7169 -1.4500 0.3718 N 0 0 0 0 0 0 0 0 0 0 0 0
9.2386 0.6420 -1.1874 N 0 0 0 0 0 0 0 0 0 0 0 0
5.3112 1.4679 1.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2084 1.8719 0.5546 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2975 1.0718 0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9578 3.0503 -0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1362 1.4500 -0.8391 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4678 0.3100 -0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7558 0.9608 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -1.4413 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2953 -0.7394 1.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8716 -1.2409 -0.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7966 3.4285 -1.1968 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8857 2.6284 -1.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4827 -2.5870 -0.4775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2142 -2.6659 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1390 -1.0336 -1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4014 -2.1260 0.8869 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8528 -2.6548 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9361 -1.7114 -1.4504 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1985 -2.8038 0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7271 2.1566 0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9659 0.3619 -0.8416 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -0.8652 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0663 -3.2989 -0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.9244 2.7615 0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1631 0.9669 -0.4594 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.1425 2.1666 0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8786 0.9338 2.4467 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8802 2.3508 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4976 0.1547 0.7584 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 1.1307 0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1115 3.6815 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6330 -0.2342 -1.8608 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 1.0984 -1.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6014 4.3457 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5319 2.9341 -2.3609 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1779 -3.1475 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4431 -0.3645 -2.0493 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9679 -2.2918 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3685 -1.5497 -2.3623 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8364 -3.4932 1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7846 2.6280 0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9940 -0.5737 -1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6846 0.0821 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1268 -4.2660 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.1115 0.5035 -0.7148 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.0745 2.6377 0.5497 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8450 0.9145 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4191 -0.2142 -0.6802 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
2 13 1 0 0 0 0
2 17 1 0 0 0 0
3 20 1 0 0 0 0
3 24 1 0 0 0 0
4 16 2 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 37 1 0 0 0 0
6 24 2 0 0 0 0
6 29 1 0 0 0 0
7 12 1 0 0 0 0
7 54 1 0 0 0 0
7 55 1 0 0 0 0
8 9 1 0 0 0 0
8 34 1 0 0 0 0
8 35 1 0 0 0 0
9 10 2 0 0 0 0
9 11 1 0 0 0 0
10 12 1 0 0 0 0
10 36 1 0 0 0 0
11 18 2 0 0 0 0
11 38 1 0 0 0 0
12 19 2 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 27 2 0 0 0 0
14 28 1 0 0 0 0
15 16 1 0 0 0 0
15 21 1 0 0 0 0
15 29 2 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 30 2 0 0 0 0
21 43 1 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
23 26 2 0 0 0 0
23 45 1 0 0 0 0
24 30 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
27 31 1 0 0 0 0
27 48 1 0 0 0 0
28 32 2 0 0 0 0
28 49 1 0 0 0 0
29 50 1 0 0 0 0
30 51 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 52 1 0 0 0 0
33 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(3-aminophenyl)methyl]-6-[4-[(3-fluorophenyl)methoxy]phenoxy]pyridine-3-carboxamide
4.2 InChl
InChI=1S/C26H22FN3O3/c27-21-5-1-4-19(13-21)17-32-23-8-10-24(11-9-23)33-25-12-7-20(16-29-25)26(31)30-15-18-3-2-6-22(28)14-18/h1-14,16H,15,17,28H2,(H,30,31)
4.3 InChlKey
JZMLHJRKSJXARY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=CC(=C1)N)CNC(=O)C2=CN=C(C=C2)OC3=CC=C(C=C3)OCC4=CC(=CC=C4)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
