3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 61 0 1 0 0 0 0 0999 V2000
0.1938 1.6534 0.8499 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -1.1632 -0.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7218 4.6041 -1.5463 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3327 0.9117 1.2863 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1689 -3.2162 0.9116 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7151 -3.1398 -2.3410 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4027 -4.0676 -0.8923 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2165 1.1726 0.3601 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6798 2.6621 0.3101 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7701 2.9040 1.3783 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3773 2.1604 -0.9775 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0797 3.9732 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6362 1.6659 1.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2601 0.9382 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3953 1.4788 0.2152 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2839 3.7442 -0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9600 2.4436 -0.6277 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0789 0.2741 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5545 -0.7876 1.3943 C 0 0 2 0 0 0 0 0 0 0 0 0
3.2888 0.0531 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5688 0.8288 0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7242 -1.6006 1.9551 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1726 2.2032 -1.2816 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4698 -1.6797 0.8097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8353 0.9962 -1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6628 -2.0995 0.8880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1018 0.3297 -0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4598 -1.9533 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5150 -2.2209 1.6548 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5446 -2.7666 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5210 -3.0420 1.1398 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5083 -3.2964 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8940 -3.9642 -2.2378 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4135 3.7380 1.0692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3071 3.1806 2.3337 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6452 1.8930 -1.7476 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9989 2.9654 -1.3908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4482 4.3876 1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5679 4.7177 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4231 1.9034 2.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0432 0.8490 2.0366 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6511 0.0815 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7609 0.6629 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1125 -0.2623 2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3611 -2.4611 2.5296 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3249 -0.9856 2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6150 2.9434 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7718 0.8003 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6050 -0.6032 -1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9622 1.0873 -1.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1741 0.1313 -0.9062 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2030 -1.5674 -1.2470 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5029 -2.0050 2.7203 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2825 -3.4606 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6519 -4.9699 -2.5999 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6765 -3.5387 -2.8767 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 15 1 0 0 0 0
2 20 1 0 0 0 0
2 26 1 0 0 0 0
3 16 2 0 0 0 0
4 21 2 0 0 0 0
5 26 2 0 0 0 0
6 30 1 0 0 0 0
6 33 1 0 0 0 0
7 32 1 0 0 0 0
7 33 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
11 14 1 0 0 0 0
11 36 1 0 0 0 0
11 37 1 0 0 0 0
12 16 1 0 0 0 0
12 38 1 0 0 0 0
12 39 1 0 0 0 0
13 40 1 0 0 0 0
13 41 1 0 0 0 0
14 42 1 0 0 0 0
14 43 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 17 1 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
18 20 2 0 0 0 0
19 22 1 0 0 0 0
19 24 1 0 0 0 0
19 44 1 0 0 0 0
20 25 1 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 2 0 0 0 0
23 47 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
29 31 2 0 0 0 0
29 53 1 0 0 0 0
30 32 2 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1'-acetyl-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione
4.2 InChl
InChI=1S/C25H23NO7/c1-14(27)26-8-6-25(7-9-26)12-18(28)16-3-5-20-23(24(16)33-25)17(11-22(29)32-20)15-2-4-19-21(10-15)31-13-30-19/h2-5,10,17H,6-9,11-13H2,1H3
4.3 InChlKey
PZOCAZXIMUAEOP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=O)N1CCC2(CC1)CC(=O)C3=C(O2)C4=C(C=C3)OC(=O)CC4C5=CC6=C(C=C5)OCO6
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
