3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
51 54 0 0 0 0 0 0 0999 V2000
3.7411 -0.5267 -1.1418 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7846 2.1386 1.7487 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8973 0.7206 -3.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9776 1.5558 0.9006 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7319 -1.5164 -0.1772 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0085 0.9457 0.8739 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7852 1.0825 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0099 -0.4322 0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0249 -0.3418 1.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1161 -1.6764 0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8283 -1.6337 1.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9352 -2.9575 0.3945 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2320 0.8223 -0.0878 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9179 -2.8487 1.5558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4621 1.3954 -1.2684 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3208 1.3547 0.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4354 0.5280 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6088 0.0144 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9330 1.3929 1.9209 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8556 0.6328 -0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1930 1.9995 1.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9396 2.6276 -1.9055 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1599 0.7915 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6006 -0.4718 -0.1943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7859 -0.8389 -0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6358 -2.1962 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3694 -2.5620 -0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5072 -0.1301 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7305 0.4804 1.0744 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 -1.8117 -0.6740 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4457 -1.5812 1.0881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4858 -1.7705 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4775 -1.5536 2.2896 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2599 -3.8043 0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4847 -3.1700 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5251 -3.7592 1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3622 -2.7777 2.4989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0837 -0.2252 -0.9007 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8592 -0.9068 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1873 0.5105 2.5204 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4555 2.1188 2.5862 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 -0.0495 -1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5794 1.5286 -1.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9541 2.9284 0.7759 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9152 2.2372 2.0947 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4238 2.3853 -2.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2286 3.1491 -1.2572 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7576 3.3191 -2.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6521 -0.2101 -0.9369 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3597 -2.8288 -1.6525 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8020 -3.4788 -0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 17 1 0 0 0 0
2 16 2 0 0 0 0
3 17 2 0 0 0 0
4 23 2 0 0 0 0
5 24 1 0 0 0 0
5 27 1 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 12 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 14 1 0 0 0 0
11 32 1 0 0 0 0
11 33 1 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 2 0 0 0 0
13 16 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 17 1 0 0 0 0
15 22 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
19 21 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 44 1 0 0 0 0
21 45 1 0 0 0 0
22 46 1 0 0 0 0
22 47 1 0 0 0 0
22 48 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
25 26 1 0 0 0 0
25 49 1 0 0 0 0
26 27 2 0 0 0 0
26 50 1 0 0 0 0
27 51 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[4-(furan-2-carbonyl)piperazine-1-carbonyl]-3-methyl-1-oxaspiro[4.5]dec-3-en-2-one
4.2 InChl
InChI=1S/C20H24N2O5/c1-14-16(20(27-19(14)25)7-3-2-4-8-20)18(24)22-11-9-21(10-12-22)17(23)15-6-5-13-26-15/h5-6,13H,2-4,7-12H2,1H3
4.3 InChlKey
ATMDATPMZILAGL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2(CCCCC2)OC1=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CO4
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
