3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
-6.1086 -0.1003 0.0114 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1031 -1.8683 0.0668 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5701 2.3668 -0.0869 O 0 0 0 0 0 0 0 0 0 0 0 0
5.2902 -1.0228 0.0307 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7318 2.3545 -0.0841 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6711 -0.4708 0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4812 0.3030 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5638 -0.5912 0.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2579 -1.7984 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9955 -0.4634 0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0501 -0.1968 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1276 -2.8869 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3506 1.7311 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9495 -1.2713 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4940 -2.5913 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7449 -1.0405 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6356 0.2367 1.0411 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1343 -0.9178 -1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 0.3595 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7743 -0.2178 0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5716 3.7975 -0.1383 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0034 4.2887 -0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 0.8188 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7665 -3.9078 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2103 -3.4094 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2625 -1.5880 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0698 0.6868 1.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7182 -1.3666 -1.8072 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5240 0.9029 1.8357 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 4.1282 -1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0538 4.1924 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4335 -0.0614 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0420 5.3808 -0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5378 3.8840 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5394 3.9472 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
3 13 1 0 0 0 0
3 21 1 0 0 0 0
4 14 1 0 0 0 0
4 32 1 0 0 0 0
5 13 2 0 0 0 0
6 7 1 0 0 0 0
6 9 2 0 0 0 0
6 11 1 0 0 0 0
7 8 2 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
9 12 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 2 0 0 0 0
11 23 1 0 0 0 0
12 15 2 0 0 0 0
12 24 1 0 0 0 0
14 15 1 0 0 0 0
15 25 1 0 0 0 0
16 18 1 0 0 0 0
16 26 1 0 0 0 0
17 19 2 0 0 0 0
17 27 1 0 0 0 0
18 20 2 0 0 0 0
18 28 1 0 0 0 0
19 20 1 0 0 0 0
19 29 1 0 0 0 0
21 22 1 0 0 0 0
21 30 1 0 0 0 0
21 31 1 0 0 0 0
22 33 1 0 0 0 0
22 34 1 0 0 0 0
22 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-(4-fluorophenyl)-5-hydroxy-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C17H13FO4/c1-2-21-17(20)15-13-9-12(19)7-8-14(13)22-16(15)10-3-5-11(18)6-4-10/h3-9,19H,2H2,1H3
4.3 InChlKey
PCOIFIVNARQEPO-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=C1C=C(C=C2)O)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
