3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 45 0 0 0 0 0 0 0999 V2000
-0.1338 1.7266 1.2264 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6377 0.8793 1.2295 O 0 0 0 0 0 0 0 0 0 0 0 0
5.5978 -0.6755 -0.3416 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1623 0.1499 -0.4950 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0279 0.9706 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2059 1.6149 -1.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7934 1.9855 0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6187 2.1976 -1.4094 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0300 2.3457 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5615 -0.4488 0.1821 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5578 1.0050 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4865 -1.0655 1.4316 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1243 -1.1306 -0.8977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5576 -0.0857 -0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9735 -2.3616 1.6010 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6115 -2.4265 -0.7283 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5362 -3.0421 0.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3464 0.5868 0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0987 -0.9894 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7007 0.3241 0.4133 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2491 -0.5637 -0.4839 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4734 -1.2376 -1.4047 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8371 0.2409 0.7459 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0145 0.9595 -2.2492 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4998 2.4507 -1.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2144 2.9061 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0676 1.6152 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3158 1.5344 -1.9328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6358 3.1611 -1.9297 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3835 3.3568 0.2778 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8497 1.6539 0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0478 -0.5541 2.2841 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2119 -0.7007 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3475 -0.3736 -1.2029 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9137 -2.8416 2.5734 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0504 -2.9567 -1.5684 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9154 -4.0512 0.6531 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9953 1.2948 1.1728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4639 -1.5070 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9093 -1.9360 -2.1100 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2998 -0.3094 1.5732 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5338 1.0154 0.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 20 1 0 0 0 0
2 23 1 0 0 0 0
3 21 1 0 0 0 0
3 23 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 34 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
6 8 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 9 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 2 0 0 0 0
10 13 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 16 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 19 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 22 2 0 0 0 0
19 39 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(1,3-benzodioxol-5-yl)-1-phenylcyclopentane-1-carboxamide
4.2 InChl
InChI=1S/C19H19NO3/c21-18(20-15-8-9-16-17(12-15)23-13-22-16)19(10-4-5-11-19)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11,13H2,(H,20,21)
4.3 InChlKey
FWZWNLAEHMXXFA-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)(C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)OCO4
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
