3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 50 0 0 0 0 0 0 0999 V2000
1.4625 2.0389 -0.7863 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7118 4.1271 -1.3750 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0404 0.2308 2.2969 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4393 -2.3719 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0973 -1.0106 -0.1818 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5432 0.3958 0.5225 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9384 0.9233 -0.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8729 -0.2982 -0.9711 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8744 0.6594 1.1558 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2699 -0.7792 -1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2423 0.1513 0.6962 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4032 1.4178 0.3722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6487 2.6509 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5528 3.0549 -0.8166 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3377 0.6300 1.1672 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7361 -2.2079 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8147 3.5549 0.0733 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6248 -0.3628 1.1088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5340 -1.8529 0.7885 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5342 -3.3574 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5458 -2.1989 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8450 -1.6961 -1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3942 -3.6992 -0.9691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3450 -1.1211 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3156 -0.0555 -1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0226 1.5748 1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4376 -0.0946 1.8213 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 -0.0230 -1.9798 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1788 -1.6754 -1.9873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8547 -0.0938 1.5698 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7759 0.9256 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3026 3.7028 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5589 3.1642 0.7731 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4962 4.5320 0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6843 0.7541 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5953 -0.2282 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5647 0.0716 0.7565 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6093 -2.2510 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3616 -2.3702 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7038 -1.6966 -1.2061 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0804 -4.2331 -0.4531 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4742 -3.6179 -0.8763 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9230 -3.1004 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9007 -0.6036 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7242 -2.0888 -0.8272 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9092 -2.0123 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3780 -3.9142 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4581 -4.0701 -0.5389 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2195 -4.2628 -0.5210 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 14 1 0 0 0 0
2 14 2 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 16 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 12 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
11 30 1 0 0 0 0
11 31 1 0 0 0 0
12 13 2 0 0 0 0
12 15 1 0 0 0 0
13 14 1 0 0 0 0
13 17 1 0 0 0 0
16 20 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
19 21 1 0 0 0 0
19 38 1 0 0 0 0
19 39 1 0 0 0 0
20 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 40 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-acetyl-3-methyl-N-(3-methylbutyl)-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-ene-4-carboxamide
4.2 InChl
InChI=1S/C17H26N2O4/c1-11(2)5-8-18-15(21)14-12(3)16(22)23-17(14)6-9-19(10-7-17)13(4)20/h11H,5-10H2,1-4H3,(H,18,21)
4.3 InChlKey
ZJDZKIFGSKFTLO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=C(C2(CCN(CC2)C(=O)C)OC1=O)C(=O)NCCC(C)C
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
