3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 46 0 0 0 0 0 0 0999 V2000
-6.8637 -0.1546 0.3244 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.8530 -1.8636 -0.0580 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5186 -0.9639 -0.4329 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7703 2.3903 -0.2277 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5262 2.3550 -0.0726 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9019 -0.4477 -0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2937 0.3147 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5041 -1.7800 -0.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3266 -0.5904 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2747 -0.1599 -0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1838 -1.2258 -0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7563 -0.4768 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3835 -2.8604 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7436 -2.5510 -0.2907 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1040 -0.2015 0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4395 1.7421 -0.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 0.1945 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5673 -1.0390 -0.9354 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6699 1.0897 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1755 -1.0354 1.3061 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7203 0.3035 1.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9548 -0.9300 -0.8428 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5313 -0.2588 0.2355 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7562 3.8217 -0.2472 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 4.3274 -0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6357 0.8610 -0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0345 -3.8854 -0.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4674 -3.3621 -0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3590 0.0598 1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7181 0.6324 1.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1349 -1.5640 -1.7839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4205 0.8787 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1334 1.7003 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8857 1.6817 -0.4335 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9486 -1.3415 0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6505 -0.4825 2.1222 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7417 -1.9550 1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1697 0.8245 2.0616 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5867 -1.3673 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2950 4.1922 0.6747 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1749 4.1669 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2063 5.4204 -0.3668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6582 3.9473 -1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7768 3.9710 0.4956 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 11 1 0 0 0 0
3 15 1 0 0 0 0
4 16 1 0 0 0 0
4 24 1 0 0 0 0
5 16 2 0 0 0 0
6 7 1 0 0 0 0
6 8 2 0 0 0 0
6 10 1 0 0 0 0
7 9 2 0 0 0 0
7 16 1 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
10 11 2 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
12 17 2 0 0 0 0
12 18 1 0 0 0 0
13 14 2 0 0 0 0
13 27 1 0 0 0 0
14 28 1 0 0 0 0
15 19 1 0 0 0 0
15 20 1 0 0 0 0
15 29 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 22 2 0 0 0 0
18 31 1 0 0 0 0
19 32 1 0 0 0 0
19 33 1 0 0 0 0
19 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
20 37 1 0 0 0 0
21 23 2 0 0 0 0
21 38 1 0 0 0 0
22 23 1 0 0 0 0
22 39 1 0 0 0 0
24 25 1 0 0 0 0
24 40 1 0 0 0 0
24 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
25 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-fluorophenyl)-5-propan-2-yloxy-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C20H19FO4/c1-4-23-20(22)18-16-11-15(24-12(2)3)9-10-17(16)25-19(18)13-5-7-14(21)8-6-13/h5-12H,4H2,1-3H3
4.3 InChlKey
GABVJHBTVTZBOQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)OC(C)C)C3=CC=C(C=C3)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
