3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 39 0 0 0 0 0 0 0999 V2000
2.2338 0.6536 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0991 -1.9298 0.0547 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3868 0.4041 0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.2299 -0.7875 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9836 -1.5641 0.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0257 0.6704 0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9424 -0.4907 0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5341 0.7779 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5656 -0.6367 0.0461 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 1.9267 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7780 0.5166 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3714 1.7889 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3343 -0.7829 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8107 -0.6070 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9790 -0.7810 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5929 0.5554 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7735 -1.5306 0.0284 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3517 -1.0838 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4846 1.6260 -0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2729 -0.0277 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8445 1.3022 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1557 -1.2171 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2992 -0.8259 -1.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7621 -2.3917 -0.6023 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0983 -1.9371 1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 0.8313 1.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5144 1.3661 -0.6228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1994 -1.6507 0.0653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2176 2.9105 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7535 2.6841 0.0321 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1349 1.2779 0.0412 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6705 -2.6063 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6994 -2.1123 -0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1446 2.6548 -0.0567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3373 -0.2483 -0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5820 2.1007 -0.0861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 16 1 0 0 0 0
2 13 2 0 0 0 0
3 11 1 0 0 0 0
3 13 1 0 0 0 0
3 31 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 22 1 0 0 0 0
4 23 1 0 0 0 0
5 7 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 8 1 0 0 0 0
6 26 1 0 0 0 0
6 27 1 0 0 0 0
7 8 2 0 0 0 0
7 9 1 0 0 0 0
8 10 1 0 0 0 0
9 11 2 0 0 0 0
9 28 1 0 0 0 0
10 12 2 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
14 17 2 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 2 0 0 0 0
16 19 2 0 0 0 0
17 32 1 0 0 0 0
18 20 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 34 1 0 0 0 0
20 21 2 0 0 0 0
20 35 1 0 0 0 0
21 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(2,3-dihydro-1H-inden-5-yl)-1-benzofuran-2-carboxamide
4.2 InChl
InChI=1S/C18H15NO2/c20-18(17-11-14-4-1-2-7-16(14)21-17)19-15-9-8-12-5-3-6-13(12)10-15/h1-2,4,7-11H,3,5-6H2,(H,19,20)
4.3 InChlKey
CCGGZVBFGUPEQD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2=C(C1)C=C(C=C2)NC(=O)C3=CC4=CC=CC=C4O3
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
