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
-2.9926 -1.5426 1.9774 F 0 0 0 0 0 0 0 0 0 0 0 0
1.7302 1.8897 2.0685 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 1.7449 0.0488 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0346 2.1760 -1.9496 O 0 0 0 0 0 0 0 0 0 0 0 0
5.4949 -1.1219 0.6233 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -1.9450 -1.4176 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7069 -0.4140 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9828 -1.1860 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 1.0332 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4584 0.5315 -0.9803 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7627 -0.6359 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2658 1.2552 -0.9726 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5702 0.0876 1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7951 -2.6108 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0275 1.0401 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9656 1.1192 0.9976 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2788 0.2372 -1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4065 -0.4072 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1551 0.3956 0.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4683 -0.4864 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6476 -1.1604 -0.2861 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4028 -1.2141 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7331 -0.6779 -0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1928 0.7037 -1.7636 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8507 -0.0915 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3992 -2.6113 -1.5327 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7541 -3.1386 -0.5176 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1017 -3.1773 0.1190 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5628 0.1724 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8703 0.4744 1.7285 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 -1.0868 -2.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7949 2.1928 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2146 -2.0376 -2.1990 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7058 -2.4859 -1.4995 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
3 9 1 0 0 0 0
3 15 1 0 0 0 0
4 12 1 0 0 0 0
4 32 1 0 0 0 0
5 21 2 0 0 0 0
6 21 1 0 0 0 0
6 33 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 10 2 0 0 0 0
7 11 1 0 0 0 0
8 14 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 24 1 0 0 0 0
11 13 2 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 19 1 0 0 0 0
17 20 2 0 0 0 0
17 29 1 0 0 0 0
18 19 2 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 30 1 0 0 0 0
20 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-(4-ethyl-5-fluoro-2-hydroxyphenoxy)-3-fluorobenzamide
4.2 InChl
InChI=1S/C15H13F2NO3/c1-2-8-6-12(19)14(7-10(8)16)21-13-4-3-9(15(18)20)5-11(13)17/h3-7,19H,2H2,1H3,(H2,18,20)
4.3 InChlKey
QUHARGDBJJUOEB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC(=C(C=C1F)OC2=C(C=C(C=C2)C(=O)N)F)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
