3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 0 0 0 0 0 0999 V2000
-1.5642 -2.2211 -0.1774 F 0 0 0 0 0 0 0 0 0 0 0 0
3.8657 -1.0222 0.9134 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -0.8322 -1.3296 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3949 0.5676 0.6690 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1445 -1.4458 -0.4183 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6651 1.2403 -0.7348 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7273 0.9420 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7736 2.0553 0.1352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1108 0.8516 1.6073 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3551 0.8433 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3517 -0.3936 -0.1860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0457 -0.5130 -0.4525 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6595 1.7978 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2780 -0.9149 -0.2736 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9833 1.3959 -0.3018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2925 0.0396 -0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6743 -0.3749 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4844 -2.2896 0.6701 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7742 0.2739 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7724 2.1085 -1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1995 2.1311 -0.8724 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6037 1.8647 0.8247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3396 3.0298 0.3863 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4871 1.7242 1.8372 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5113 -0.0513 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8954 0.8285 2.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8108 -1.2800 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4317 2.8577 -0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7532 2.1618 -0.2595 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8484 -2.6789 1.6246 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3345 -2.1719 -0.0086 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7549 -2.9938 0.2588 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2088 1.1137 1.4634 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8642 -0.6300 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3092 0.1562 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
2 11 1 0 0 0 0
2 18 1 0 0 0 0
3 11 2 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
5 17 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 14 1 0 0 0 0
12 27 1 0 0 0 0
13 15 2 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
15 16 1 0 0 0 0
15 29 1 0 0 0 0
16 17 1 0 0 0 0
18 30 1 0 0 0 0
18 31 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
19 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-fluoro-4-[(1-methoxy-2-methyl-1-oxopropan-2-yl)amino]benzoate
4.2 InChl
InChI=1S/C13H16FNO4/c1-13(2,12(17)19-4)15-8-5-6-9(10(14)7-8)11(16)18-3/h5-7,15H,1-4H3
4.3 InChlKey
IDAJNIOTTOAHJF-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C(=O)OC)NC1=CC(=C(C=C1)C(=O)OC)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
