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
5.5362 3.2102 -0.4405 I 0 0 0 0 0 0 0 0 0 0 0 0
-5.8543 2.4506 0.4943 F 0 0 0 0 0 0 0 0 0 0 0 0
4.5855 -2.0665 0.5526 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2421 0.0941 0.1896 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1419 -2.1271 0.3303 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4570 0.0483 -0.0665 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1471 -0.2776 0.0411 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1210 0.5655 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0596 -0.8360 0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6747 -0.6876 0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9522 1.6703 -0.2291 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8909 0.2687 0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3372 1.5218 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8188 -0.5217 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6581 0.7212 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1777 0.7896 0.2972 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7919 -1.4317 -0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4301 -0.9405 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5098 1.1910 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1240 -1.0303 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4830 0.2811 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8779 -2.8934 -0.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0451 -1.5614 0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 2.6437 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2859 1.7415 -0.3342 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4564 1.5217 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5319 -2.4566 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8818 -1.7383 -0.8516 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5199 0.5941 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6780 1.0117 -0.2965 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3002 -3.8331 -0.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6117 -2.4112 -1.2256 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9641 -3.1151 -1.1324 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 0.9540 0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 12 1 0 0 0 0
4 34 1 0 0 0 0
5 18 2 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 30 1 0 0 0 0
7 15 2 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
9 10 1 0 0 0 0
9 12 2 0 0 0 0
10 23 1 0 0 0 0
11 13 2 0 0 0 0
11 24 1 0 0 0 0
12 13 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
14 18 1 0 0 0 0
15 25 1 0 0 0 0
16 19 1 0 0 0 0
16 26 1 0 0 0 0
17 20 2 0 0 0 0
17 27 1 0 0 0 0
19 21 2 0 0 0 0
20 21 1 0 0 0 0
20 28 1 0 0 0 0
21 29 1 0 0 0 0
22 31 1 0 0 0 0
22 32 1 0 0 0 0
22 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-fluoro-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]benzamide
4.2 InChl
InChI=1S/C15H12FIN2O3/c1-22-13-6-9(5-12(17)14(13)20)8-18-19-15(21)10-3-2-4-11(16)7-10/h2-8,20H,1H3,(H,19,21)/b18-8+
4.3 InChlKey
UIADDCURKKFTFW-QGMBQPNBSA-N
4.4 Canonical SMILES
COC1=C(C(=CC(=C1)C=NNC(=O)C2=CC(=CC=C2)F)I)O
4.5 lsomeric SMILES
COC1=C(C(=CC(=C1)/C=N/NC(=O)C2=CC(=CC=C2)F)I)O
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
