3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
2.8631 6.0129 1.0905 I 0 0 0 0 0 0 0 0 0 0 0 0
2.6101 -5.2849 0.8452 Br 0 0 0 0 0 0 0 0 0 0 0 0
3.4665 -0.1986 0.0451 F 0 0 0 0 0 0 0 0 0 0 0 0
4.2598 -2.6938 0.7371 F 0 0 0 0 0 0 0 0 0 0 0 0
0.7364 2.5323 -2.4201 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.2502 -1.2836 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3226 0.4424 -0.9587 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.3024 1.1170 0.8617 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3736 -1.9049 -1.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8590 0.3417 -0.7063 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9137 -1.4842 0.2694 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2535 -0.9672 -0.3492 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 -2.0227 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2924 -0.0948 0.3656 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.8406 -0.3385 0.7618 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3076 1.6132 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5769 -1.2014 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7440 -3.3042 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9623 0.9086 1.2952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0524 -1.8062 -0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9838 -2.4871 0.3810 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0674 -3.5386 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2341 2.6951 -1.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8290 1.7981 0.9770 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6796 3.9550 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 3.0580 1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1999 4.1365 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8534 -1.0345 0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2700 0.5971 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7961 -0.7223 1.7883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1351 0.3729 -1.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0225 -4.1171 -0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4550 1.8789 1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9875 0.5403 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6694 -1.3540 1.2451 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8740 0.9839 1.6953 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6123 4.7814 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6706 3.1789 2.3820 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8245 1.2776 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2654 1.4382 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 22 1 0 0 0 0
3 17 1 0 0 0 0
4 21 1 0 0 0 0
5 23 1 0 0 0 0
6 11 1 0 0 0 0
6 15 1 0 0 0 0
7 14 1 0 0 0 0
7 39 1 0 0 0 0
8 19 1 0 0 0 0
8 40 1 0 0 0 0
9 20 2 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
10 31 1 0 0 0 0
11 20 1 0 0 0 0
11 35 1 0 0 0 0
12 13 1 0 0 0 0
12 17 2 0 0 0 0
13 18 2 0 0 0 0
13 20 1 0 0 0 0
14 15 1 0 0 0 0
14 19 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 23 2 0 0 0 0
16 24 1 0 0 0 0
17 21 1 0 0 0 0
18 22 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
21 22 2 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 36 1 0 0 0 0
25 27 2 0 0 0 0
25 37 1 0 0 0 0
26 27 1 0 0 0 0
26 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-bromo-N-(2,3-dihydroxypropoxy)-3,4-difluoro-2-(2-fluoro-4-iodoanilino)benzamide
4.2 InChl
InChI=1S/C16H13BrF3IN2O4/c17-10-4-9(16(26)23-27-6-8(25)5-24)15(14(20)13(10)19)22-12-2-1-7(21)3-11(12)18/h1-4,8,22,24-25H,5-6H2,(H,23,26)
4.3 InChlKey
XXSSGBYXSKOLAM-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC(=C(C=C1I)F)NC2=C(C(=C(C=C2C(=O)NOCC(CO)O)Br)F)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
