3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
43 46 0 0 0 0 0 0 0999 V2000
-6.7470 -0.6701 -0.1751 F 0 0 0 0 0 0 0 0 0 0 0 0
-0.5841 -1.7346 0.1146 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 2.6661 0.0273 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6906 2.3878 -0.0589 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1066 -2.9979 0.3489 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7892 -0.2048 0.2940 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7696 -0.7176 -0.7197 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3018 0.7068 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3701 -0.6734 0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3546 0.2900 0.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0688 -2.0375 0.2754 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0174 -0.1415 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7588 -1.5080 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7463 -2.4890 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2522 0.4901 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 -0.5189 0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6228 -0.5570 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5451 1.8936 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3786 0.0601 0.9898 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2603 -1.2119 -1.0608 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7717 0.0220 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6535 -1.2501 -1.1176 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4308 4.0877 -0.0238 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4092 -0.6331 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7958 4.7412 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1903 -0.0284 1.2899 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4411 -1.3690 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7861 -0.8994 -0.3912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0039 1.4807 -0.4950 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6545 0.9810 -1.6065 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6125 1.3439 0.1614 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4923 -3.5429 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8649 -3.9803 0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0537 -2.7253 0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9005 0.5686 1.8238 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6870 -1.6965 -1.8476 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3606 0.5007 1.7100 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1502 -1.7596 -1.9379 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0883 4.3604 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1626 4.4160 0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3330 4.4600 0.9245 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4064 4.4046 -0.8317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7094 5.8306 -0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0
1 24 1 0 0 0 0
2 13 1 0 0 0 0
2 16 1 0 0 0 0
3 18 1 0 0 0 0
3 23 1 0 0 0 0
4 18 2 0 0 0 0
5 11 1 0 0 0 0
5 33 1 0 0 0 0
5 34 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 26 1 0 0 0 0
7 8 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 10 1 0 0 0 0
9 11 2 0 0 0 0
10 12 2 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 15 1 0 0 0 0
13 14 2 0 0 0 0
14 32 1 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
19 21 1 0 0 0 0
19 35 1 0 0 0 0
20 22 2 0 0 0 0
20 36 1 0 0 0 0
21 24 2 0 0 0 0
21 37 1 0 0 0 0
22 24 1 0 0 0 0
22 38 1 0 0 0 0
23 25 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 6-amino-5-cyclopropyl-2-(4-fluorophenyl)-1-benzofuran-3-carboxylate
4.2 InChl
InChI=1S/C20H18FNO3/c1-2-24-20(23)18-15-9-14(11-3-4-11)16(22)10-17(15)25-19(18)12-5-7-13(21)8-6-12/h5-11H,2-4,22H2,1H3
4.3 InChlKey
GBNWAYRZTPPRCQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C1=C(OC2=CC(=C(C=C21)C3CC3)N)C4=CC=C(C=C4)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
