3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
-0.6655 2.0722 -0.6088 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5842 -1.3008 -1.5977 F 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 -3.2013 -0.0759 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1808 -2.9055 0.8019 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7366 1.2615 -0.9691 O 0 5 0 0 0 0 0 0 0 0 0 0
4.4882 1.6212 1.1821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2672 -0.5916 -0.2323 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8998 3.0630 -0.4780 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0397 1.2499 0.0725 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0677 -0.1355 -0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1101 -1.0225 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 1.2190 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6496 1.6865 -0.2766 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 0.7995 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 -0.5550 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5006 0.0228 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8615 -2.4433 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6459 -0.3532 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5775 1.0096 1.0334 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8681 0.2577 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7996 1.6204 1.3144 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9448 1.2445 0.6123 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8025 -4.6191 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2468 -1.2291 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3590 -1.5328 -0.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7087 1.3035 1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8395 3.4320 -0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1272 3.6870 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7597 -0.0355 -0.9167 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8610 2.3843 2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8967 1.7192 0.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7241 -5.0832 -0.2814 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9634 -4.9916 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6702 -4.8723 1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
2 18 1 0 0 0 0
3 17 1 0 0 0 0
3 23 1 0 0 0 0
4 17 2 0 0 0 0
5 9 1 0 0 0 0
6 9 2 0 0 0 0
7 10 1 0 0 0 0
7 16 1 0 0 0 0
7 25 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
8 28 1 0 0 0 0
9 14 1 0 0 0 0
10 11 1 0 0 0 0
10 12 2 0 0 0 0
11 15 2 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 24 1 0 0 0 0
16 18 1 0 0 0 0
16 19 2 0 0 0 0
18 20 2 0 0 0 0
19 21 1 0 0 0 0
19 26 1 0 0 0 0
20 22 1 0 0 0 0
20 29 1 0 0 0 0
21 22 2 0 0 0 0
21 30 1 0 0 0 0
22 31 1 0 0 0 0
23 32 1 0 0 0 0
23 33 1 0 0 0 0
23 34 1 0 0 0 0
M CHG 2 5 -1 9 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-amino-3-fluoro-2-(2-fluoroanilino)-5-nitrobenzoate
4.2 InChl
InChI=1S/C14H11F2N3O4/c1-23-14(20)7-6-10(19(21)22)12(17)11(16)13(7)18-9-5-3-2-4-8(9)15/h2-6,18H,17H2,1H3
4.3 InChlKey
NOGALSZXSQWRDJ-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C(=C1NC2=CC=CC=C2F)F)N)[N+](=O)[O-]
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
