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
0.8982 -1.9962 0.6434 F 0 0 0 0 0 0 0 0 0 0 0 0
-1.9196 3.1685 0.1940 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2285 3.0007 -0.6163 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 -1.7188 -1.3184 O 0 5 0 0 0 0 0 0 0 0 0 0
-4.5463 -1.4485 0.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3861 0.7038 0.3786 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6119 -3.0983 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8142 -1.3674 -0.1807 N 0 3 0 0 0 0 0 0 0 0 0 0
0.0778 0.1902 0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9954 1.0373 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1345 -1.1813 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4198 -1.7056 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4929 -0.8586 -0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2807 0.5130 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 0.1572 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8067 2.4746 -0.1918 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7572 0.5622 0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8145 -0.7897 -0.8925 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0166 0.0203 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0738 -1.3316 -1.1498 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1749 -0.9266 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8574 4.5949 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1277 1.1559 -0.4066 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4193 1.6372 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6467 1.2987 1.6658 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9814 -1.1039 -1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5311 -3.5081 0.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 -3.6926 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8740 0.3357 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1985 -2.0642 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 -1.3475 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0579 4.9848 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7008 4.8906 -0.9513 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8118 5.0032 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
2 16 1 0 0 0 0
2 22 1 0 0 0 0
3 16 2 0 0 0 0
4 8 1 0 0 0 0
5 8 2 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 13 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 14 2 0 0 0 0
10 16 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
13 14 1 0 0 0 0
14 23 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 25 1 0 0 0 0
18 20 2 0 0 0 0
18 26 1 0 0 0 0
19 21 2 0 0 0 0
19 29 1 0 0 0 0
20 21 1 0 0 0 0
20 30 1 0 0 0 0
21 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
M CHG 2 4 -1 8 1
4. 国际命名与标识
4.1 IUPAC Name
methyl 4-amino-2-anilino-3-fluoro-5-nitrobenzoate
4.2 InChl
InChI=1S/C14H12FN3O4/c1-22-14(19)9-7-10(18(20)21)12(16)11(15)13(9)17-8-5-3-2-4-6-8/h2-7,17H,16H2,1H3
4.3 InChlKey
JQUIVIJMSGIEPL-UHFFFAOYSA-N
4.4 Canonical SMILES
COC(=O)C1=CC(=C(C(=C1NC2=CC=CC=C2)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
