3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 50 0 1 0 0 0 0 0999 V2000
-2.4605 4.9659 -0.1304 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.3327 -0.5914 1.6356 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9768 -0.3696 -1.4071 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7386 -2.3664 -0.3183 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0402 -1.1591 0.7450 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2930 -0.2078 0.2243 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.1241 -1.2072 -0.5716 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1669 -0.2562 -0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8884 -0.7321 0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8680 1.1663 0.1296 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5508 -1.2985 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9683 -1.0399 2.0831 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8049 0.0838 -1.3052 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3870 -2.2760 -0.8577 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2634 -0.8815 0.9075 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4170 1.6101 -1.0726 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8558 2.0041 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9175 -0.5367 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1921 -0.0573 -1.3772 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9550 2.8942 -1.1604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3938 3.2880 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 3.7331 -0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7079 -2.8040 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5531 -3.2821 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3619 -0.6796 -0.3717 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1173 -1.0169 -1.6507 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6747 -2.2054 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4804 -1.6298 1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0524 -0.3251 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2261 -0.4952 2.9952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9140 -2.1141 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2489 0.4488 -2.1619 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 -3.2603 -0.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4284 -1.9142 -1.8928 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 -1.2625 1.7922 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4236 1.0068 -1.9737 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4231 1.7035 2.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6917 0.2103 -2.3051 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3775 3.2439 -2.0978 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3819 3.9431 2.0223 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7210 -3.0446 1.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0892 -3.6966 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3696 -2.0083 1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5851 -3.3026 -0.7514 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6000 -2.9447 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1602 -4.3052 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0495 -1.2617 0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6209 -1.4282 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
2 6 1 0 0 0 0
2 12 1 0 0 0 0
3 25 2 0 0 0 0
4 14 1 0 0 0 0
4 23 1 0 0 0 0
4 24 1 0 0 0 0
5 25 1 0 0 0 0
5 47 1 0 0 0 0
5 48 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 2 0 0 0 0
8 13 1 0 0 0 0
9 12 1 0 0 0 0
9 15 1 0 0 0 0
10 16 2 0 0 0 0
10 17 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 19 2 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 18 2 0 0 0 0
15 35 1 0 0 0 0
16 20 1 0 0 0 0
16 36 1 0 0 0 0
17 21 2 0 0 0 0
17 37 1 0 0 0 0
18 19 1 0 0 0 0
18 25 1 0 0 0 0
19 38 1 0 0 0 0
20 22 2 0 0 0 0
20 39 1 0 0 0 0
21 22 1 0 0 0 0
21 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
24 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carboxamide
4.2 InChl
InChI=1S/C20H23FN2O2/c1-23(2)11-3-10-20(16-5-7-17(21)8-6-16)18-9-4-14(19(22)24)12-15(18)13-25-20/h4-9,12H,3,10-11,13H2,1-2H3,(H2,22,24)
4.3 InChlKey
LYYWQJNKWCANAC-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C(=O)N)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
