3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 53 0 0 0 0 0 0 0999 V2000
6.3977 4.3322 0.4388 I 0 0 0 0 0 0 0 0 0 0 0 0
-2.2253 2.5509 1.1463 F 0 0 0 0 0 0 0 0 0 0 0 0
0.3078 2.6335 0.1706 F 0 0 0 0 0 0 0 0 0 0 0 0
3.5620 0.8301 -2.5039 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.8208 1.5454 0.0468 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9379 -2.0255 0.0730 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1371 -2.9719 -1.0650 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1495 -3.7323 0.1121 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7494 -5.9305 0.7731 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.6421 0.2138 0.4596 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6670 0.3271 -0.5298 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5309 -2.5160 0.4617 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3945 0.9044 -1.6044 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2935 -0.5532 -1.2028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6543 0.1358 1.5149 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1566 1.7665 -0.3863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2531 0.1831 0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2119 -0.8494 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5995 -1.0006 0.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2984 -0.9591 0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6055 1.4083 0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3495 0.2660 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3041 1.4498 0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3573 -2.2137 -0.2132 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7282 1.2252 -0.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6637 1.4573 -1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8445 1.8836 0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7155 2.3476 -1.1074 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8963 2.7738 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8317 3.0059 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5514 -3.5926 0.2983 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2324 -4.8953 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6287 1.1190 -2.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3731 1.1108 -2.0496 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2424 -0.8711 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1216 -1.1734 -2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8000 -0.8024 2.0643 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8309 0.9478 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2517 2.8249 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8616 1.5555 0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 -1.9562 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8813 -0.3986 -1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9899 -1.9235 1.1452 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1478 1.7018 1.7230 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4333 2.5137 -1.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9719 3.2716 2.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 -3.3632 1.3522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9311 -2.7790 -0.3304 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3166 -4.8156 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9981 -5.1716 -1.1073 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2032 -6.7492 0.5098 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
2 21 1 0 0 0 0
3 23 1 0 0 0 0
4 26 1 0 0 0 0
5 10 1 0 0 0 0
5 16 1 0 0 0 0
6 18 2 0 0 0 0
7 24 2 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
9 32 1 0 0 0 0
9 51 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
11 22 1 0 0 0 0
11 25 1 0 0 0 0
11 42 1 0 0 0 0
12 24 1 0 0 0 0
12 43 1 0 0 0 0
13 14 1 0 0 0 0
13 16 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 18 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 19 2 0 0 0 0
17 21 1 0 0 0 0
19 20 1 0 0 0 0
19 41 1 0 0 0 0
20 22 2 0 0 0 0
20 24 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 28 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 30 2 0 0 0 0
28 45 1 0 0 0 0
29 30 1 0 0 0 0
29 46 1 0 0 0 0
31 32 1 0 0 0 0
31 47 1 0 0 0 0
31 48 1 0 0 0 0
32 49 1 0 0 0 0
32 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-oxooxazinan-2-yl)methyl]benzamide
4.2 InChl
InChI=1S/C20H19F3IN3O5/c21-14-9-12(24)3-4-15(14)25-19-13(20(30)26-31-7-5-28)8-11(17(22)18(19)23)10-27-16(29)2-1-6-32-27/h3-4,8-9,25,28H,1-2,5-7,10H2,(H,26,30)
4.3 InChlKey
FIMYFEGKMOCQKT-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO
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
