3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 50 0 1 0 0 0 0 0999 V2000
-2.0090 2.3066 -1.0183 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0868 -2.7775 0.7744 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9222 -1.2505 0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5630 3.9427 -1.6991 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6921 -0.7479 0.0792 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 0.6322 1.9685 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2758 0.5651 -0.7199 C 0 0 1 0 0 0 0 0 0 0 0 0
3.5993 -0.4194 -1.0297 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8355 -2.0860 0.6643 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 -1.4869 -2.1190 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7645 -3.1579 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7523 -2.8818 -1.5492 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0768 0.9586 0.5122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2441 0.3093 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1239 0.0962 -0.4167 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2305 1.6734 -1.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2092 0.9730 -0.5987 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6351 2.0070 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3660 -1.2017 0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7761 2.7554 -1.4759 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6738 -1.5642 0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5256 0.5935 -0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7226 -0.6922 0.1278 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3639 2.3688 2.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5183 1.6562 2.7216 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5120 -2.5720 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7622 -0.2771 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6249 -0.3404 -0.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3415 0.5505 -1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0358 -2.2705 1.3920 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7907 -2.1521 1.1995 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5377 -1.4504 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2669 -1.2757 -2.8953 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9639 -4.1421 0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7479 -3.1895 -0.8345 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7788 -2.9654 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6347 -3.6311 -2.3397 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0462 1.2567 -2.7523 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2184 2.1360 -1.8881 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2764 2.5540 1.1005 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5538 -1.9038 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3535 1.2799 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0369 3.1801 3.0795 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1220 1.8983 3.5900 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0089 -3.3072 0.2102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8331 -2.7361 1.8886 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 21 1 0 0 0 0
2 26 1 0 0 0 0
3 23 1 0 0 0 0
3 26 1 0 0 0 0
4 20 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 25 2 0 0 0 0
7 13 1 0 0 0 0
7 15 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 12 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 2 0 0 0 0
13 18 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 22 2 0 0 0 0
18 24 2 0 0 0 0
18 40 1 0 0 0 0
19 21 1 0 0 0 0
19 41 1 0 0 0 0
21 23 2 0 0 0 0
22 23 1 0 0 0 0
22 42 1 0 0 0 0
24 25 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-(2-piperidin-1-ylpyridin-3-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]chromen-6-one
4.2 InChl
InChI=1S/C20H20N2O4/c23-19-10-14(15-9-17-18(25-12-24-17)11-16(15)26-19)13-5-4-6-21-20(13)22-7-2-1-3-8-22/h4-6,9,11,14H,1-3,7-8,10,12H2
4.3 InChlKey
BGWSHLGBQYCUDP-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=C(C=CC=N2)C3CC(=O)OC4=CC5=C(C=C34)OCO5
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
