3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
-2.8058 4.5731 -0.2731 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.1707 -0.6796 1.7240 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5239 -2.8160 0.0154 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5765 -0.4470 -0.5927 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2083 -0.3787 0.2928 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9791 -1.4876 -0.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2388 -0.3288 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0318 -0.6791 0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8981 0.9362 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1767 -0.9936 2.1480 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3777 -1.6582 0.1812 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8080 -0.0091 -1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 -2.7182 -0.5479 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4119 -0.7196 0.8817 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5204 1.2624 -1.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9189 1.8365 1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1992 -0.0412 -1.4419 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9968 -0.3938 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1649 2.4915 -1.2025 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5633 3.0656 1.0657 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1862 3.3932 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3428 -3.7848 -0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4192 -0.4231 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0231 -1.3627 -1.5017 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4500 -2.4399 -0.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2185 -2.0551 2.4079 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4175 -0.3765 3.0176 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -1.9425 1.2385 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9379 -0.7173 0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1965 0.2580 -2.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6835 -3.6833 -0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2565 -2.4536 -1.6112 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0152 -1.0002 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5062 0.6081 -1.9271 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4323 1.6286 2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6543 0.2094 -2.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6449 2.7499 -2.1418 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5773 3.7697 1.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9827 -1.9059 -0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3319 -3.8441 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8988 -4.7848 -0.6715 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4774 -3.4911 -1.7565 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 13 1 0 0 0 0
3 22 1 0 0 0 0
3 39 1 0 0 0 0
4 23 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 24 1 0 0 0 0
6 25 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 14 1 0 0 0 0
9 15 2 0 0 0 0
9 16 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 17 2 0 0 0 0
12 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 18 2 0 0 0 0
14 33 1 0 0 0 0
15 19 1 0 0 0 0
15 34 1 0 0 0 0
16 20 2 0 0 0 0
16 35 1 0 0 0 0
17 18 1 0 0 0 0
17 36 1 0 0 0 0
18 23 1 0 0 0 0
19 21 2 0 0 0 0
19 37 1 0 0 0 0
20 21 1 0 0 0 0
20 38 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
22 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-fluorophenyl)-1-[3-(methylamino)propyl]-3H-2-benzofuran-5-carbonitrile
4.2 InChl
InChI=1S/C19H19FN2O/c1-22-10-2-9-19(16-4-6-17(20)7-5-16)18-8-3-14(12-21)11-15(18)13-23-19/h3-8,11,22H,2,9-10,13H2,1H3
4.3 InChlKey
PTJADDMMFYXMMG-UHFFFAOYSA-N
4.4 Canonical SMILES
CNCCCC1(C2=C(CO1)C=C(C=C2)C#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
