3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 0 0 0 0 0 0999 V2000
3.5538 2.0937 0.2040 F 0 0 0 0 0 0 0 0 0 0 0 0
2.3263 -2.4943 0.0929 F 0 0 0 0 0 0 0 0 0 0 0 0
0.1108 2.2961 -0.2321 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5241 -1.6105 -0.9962 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5655 -0.2377 0.2694 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4099 -2.2158 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5350 0.1758 0.1413 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8554 0.1004 -0.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9831 1.4870 -0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9872 -0.7103 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2465 -0.1347 0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4502 -0.5205 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2425 2.0628 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9033 -0.1907 0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3741 1.2519 0.1032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8890 0.7958 0.1805 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2650 -1.5375 0.1248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4272 -0.9794 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2366 0.4353 0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6125 -1.8981 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5982 -0.9116 0.1631 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1150 3.7010 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7984 -0.9586 0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8889 -1.7920 -0.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4190 3.1304 0.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3343 1.7431 0.2340 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3738 1.1282 0.4575 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 1.2034 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8938 -2.9468 0.1128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6474 -1.1924 0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7255 4.0694 -0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5252 3.9796 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8618 4.1890 -0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6073 -0.2340 0.4937 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7792 -1.6196 1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 -1.5308 -0.5466 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
2 17 1 0 0 0 0
3 9 1 0 0 0 0
3 22 1 0 0 0 0
4 12 2 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 18 2 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 11 2 0 0 0 0
10 24 1 0 0 0 0
11 15 1 0 0 0 0
11 18 1 0 0 0 0
13 15 2 0 0 0 0
13 25 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 26 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
19 21 2 0 0 0 0
19 28 1 0 0 0 0
20 21 1 0 0 0 0
20 29 1 0 0 0 0
21 30 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
23 34 1 0 0 0 0
23 35 1 0 0 0 0
23 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 3-[(2,6-difluorophenyl)carbamoyl]-4-methoxybenzoate
4.2 InChl
InChI=1S/C16H13F2NO4/c1-22-13-7-6-9(16(21)23-2)8-10(13)15(20)19-14-11(17)4-3-5-12(14)18/h3-8H,1-2H3,(H,19,20)
4.3 InChlKey
VELLMBJRASNGLO-UHFFFAOYSA-N
4.4 Canonical SMILES
COC1=C(C=C(C=C1)C(=O)OC)C(=O)NC2=C(C=CC=C2F)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
