3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
-3.8327 3.7587 -0.1402 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.2836 -1.0194 1.6217 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0436 -3.9168 -0.3391 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3400 0.6416 -0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3481 -0.6369 0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.8774 -1.8225 -0.5873 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0707 -0.2874 -0.1327 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8932 -0.5519 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2735 0.5304 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0898 -1.0995 2.0703 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2266 -2.2974 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5937 0.2149 -1.3152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2573 -0.3232 0.8980 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7665 -3.4631 -0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9210 0.8110 -1.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4893 1.3384 1.2333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9674 0.4549 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7946 0.1880 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7859 1.9019 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3543 2.4293 1.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0027 2.7110 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1988 0.4381 -0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9214 -1.6365 -1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1758 -2.6626 -0.4753 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3285 -2.1486 2.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1897 -0.5069 2.9835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1221 -2.6211 0.9929 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9713 -1.4945 -0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 0.4172 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8849 -0.5406 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9012 -3.1576 -1.9206 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0571 -4.2974 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7632 0.2299 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9921 1.1646 2.1830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 0.8500 -2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 2.1259 -2.1092 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5206 3.0620 2.0132 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4144 -4.6596 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7218 -3.1568 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
1 21 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
3 14 1 0 0 0 0
3 38 1 0 0 0 0
3 39 1 0 0 0 0
4 22 3 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 11 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 8 2 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 14 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 17 2 0 0 0 0
12 29 1 0 0 0 0
13 18 2 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 19 1 0 0 0 0
15 33 1 0 0 0 0
16 20 2 0 0 0 0
16 34 1 0 0 0 0
17 18 1 0 0 0 0
17 35 1 0 0 0 0
18 22 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(3-aminopropyl)-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
4.2 InChl
InChI=1S/C18H17FN2O/c19-16-5-3-15(4-6-16)18(8-1-9-20)17-7-2-13(11-21)10-14(17)12-22-18/h2-7,10H,1,8-9,12,20H2
4.3 InChlKey
RKUKMUWCRLRPEJ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1C2=C(C=CC(=C2)C#N)C(O1)(CCCN)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
