3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 37 0 0 0 0 0 0 0999 V2000
2.6918 -1.2014 -1.2931 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5991 2.1159 -1.3287 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8887 0.1263 0.9687 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4392 0.4565 0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1839 -1.8140 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5028 -0.7177 -0.5609 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6790 -1.9113 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8806 0.6133 -0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0903 -0.5546 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4292 1.2105 -0.5136 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0372 0.9214 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6938 -0.0184 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0193 -0.2839 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5543 1.5920 0.9242 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6029 0.3677 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8754 1.3171 1.2784 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1049 -1.1395 -1.0803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4102 -1.0798 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6983 -1.5965 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5638 -2.7767 0.0967 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1108 -1.0143 -1.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5877 -0.6072 -0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4829 -2.6387 1.5028 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1861 -2.2808 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0405 1.3662 -0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3307 0.9855 0.7796 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5161 -0.2179 2.0404 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0215 -0.6813 1.2569 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2369 -0.5362 -1.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0075 2.3285 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3254 1.8375 2.1195 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5010 -0.2643 -1.6101 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5477 -2.0368 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9776 -1.9335 0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4919 -1.0845 0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 17 1 0 0 0 0
2 10 2 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 8 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 9 1 0 0 0 0
7 23 1 0 0 0 0
7 24 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 14 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
13 15 2 0 0 0 0
14 16 2 0 0 0 0
14 30 1 0 0 0 0
15 16 1 0 0 0 0
16 31 1 0 0 0 0
17 18 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2,3-dihydro-1,4-benzodioxin-6-yl(piperidin-1-yl)methanone
4.2 InChl
InChI=1S/C14H17NO3/c16-14(15-6-2-1-3-7-15)11-4-5-12-13(10-11)18-9-8-17-12/h4-5,10H,1-3,6-9H2
4.3 InChlKey
LJUNPHMOGNFFOS-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C(=O)C2=CC3=C(C=C2)OCCO3
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
