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
6.5180 3.1934 0.4524 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.7027 -1.1967 2.7380 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.0802 4.1109 -0.3434 F 0 0 0 0 0 0 0 0 0 0 0 0
-2.1990 -3.6853 -0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9504 0.8152 0.9830 O 0 0 0 0 0 0 0 0 0 0 0 0
5.0181 0.7346 1.2839 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8240 -2.1275 1.7956 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6566 -0.2926 -0.2145 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3250 -0.4294 0.2421 N 0 0 0 0 0 0 0 0 0 0 0 0
7.7427 0.1391 -1.8294 N 0 0 0 0 0 0 0 0 0 0 0 0
8.3619 2.4184 -1.7749 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4901 -1.3914 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3771 -0.1746 0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9500 -2.5306 -0.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5464 0.8521 -0.2481 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0612 -1.5148 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2773 -2.5970 -0.7549 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 -1.3668 0.8790 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0343 -0.1335 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9277 0.6630 -0.2047 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0211 2.1421 -0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7151 -0.8232 1.5109 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6922 0.8475 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4584 -3.7288 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7837 1.7639 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8771 3.2428 -0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7117 0.4495 1.0307 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0539 -0.5316 1.7724 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0309 1.1390 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2584 3.0538 -0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6400 -5.0020 -1.5135 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9268 0.5593 0.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6891 1.6161 -0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0715 -0.7073 -0.3014 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5748 1.3560 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9848 -0.8636 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0403 -1.5751 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6226 -3.5275 -1.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7425 0.1180 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3789 -0.3201 -0.1094 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9586 2.3386 -0.4220 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2730 -1.5946 2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1726 1.3936 -1.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1321 -3.7200 -2.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7807 -2.8701 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8591 1.6182 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4695 4.2469 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5241 1.9129 -0.5544 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0561 -5.0704 -2.4356 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2898 -5.8805 -1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0440 -5.0401 -0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5040 -1.5601 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1371 -1.8319 -1.7967 H 0 0 0 0 0 0 0 0 0 0 0 0
8.9935 2.2008 -2.5356 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9984 3.3608 -1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 33 1 0 0 0 0
2 28 1 0 0 0 0
3 30 1 0 0 0 0
4 14 1 0 0 0 0
4 24 1 0 0 0 0
5 13 2 0 0 0 0
6 27 1 0 0 0 0
6 32 1 0 0 0 0
7 18 2 0 0 0 0
8 13 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
9 39 1 0 0 0 0
10 35 2 0 0 0 0
10 36 1 0 0 0 0
11 35 1 0 0 0 0
11 54 1 0 0 0 0
11 55 1 0 0 0 0
12 13 1 0 0 0 0
12 14 2 0 0 0 0
12 18 1 0 0 0 0
14 17 1 0 0 0 0
15 20 2 0 0 0 0
15 21 1 0 0 0 0
16 17 2 0 0 0 0
16 37 1 0 0 0 0
17 38 1 0 0 0 0
19 22 2 0 0 0 0
19 23 1 0 0 0 0
20 25 1 0 0 0 0
20 40 1 0 0 0 0
21 26 2 0 0 0 0
21 41 1 0 0 0 0
22 28 1 0 0 0 0
22 42 1 0 0 0 0
23 29 2 0 0 0 0
23 43 1 0 0 0 0
24 31 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 30 2 0 0 0 0
25 46 1 0 0 0 0
26 30 1 0 0 0 0
26 47 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
29 48 1 0 0 0 0
31 49 1 0 0 0 0
31 50 1 0 0 0 0
31 51 1 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
33 35 1 0 0 0 0
34 36 2 0 0 0 0
34 52 1 0 0 0 0
36 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[4-(2-amino-3-chloropyridin-4-yl)oxy-3-fluorophenyl]-4-ethoxy-1-(4-fluorophenyl)-2-oxopyridine-3-carboxamide
4.2 InChl
InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)
4.3 InChlKey
VNBRGSXVFBYQNN-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC1=C(C(=O)N(C=C1)C2=CC=C(C=C2)F)C(=O)NC3=CC(=C(C=C3)OC4=C(C(=NC=C4)N)Cl)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
