3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 1 0 0 0 0 0999 V2000
-1.7750 0.3298 0.4334 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0985 2.8317 -1.2643 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2875 -1.6193 -0.6446 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8584 0.5479 -0.8084 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2040 -1.3525 0.3497 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0645 -0.3514 0.3133 C 0 0 2 0 0 0 0 0 0 0 0 0
2.6130 -1.7147 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7519 -0.5301 1.1030 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1065 0.4187 1.1356 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5549 -2.5555 -0.8655 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7922 1.8878 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2819 -2.6754 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2297 1.8600 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 -0.9361 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0749 0.8341 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2128 0.8723 -1.4152 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1833 2.2407 0.6907 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1242 -0.0880 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9697 -2.2748 0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 -1.5812 -0.8109 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9431 -1.0573 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3122 0.4376 1.3619 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1205 0.2045 0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0840 0.1805 2.2037 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3190 -2.0939 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9560 -3.5530 -1.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4018 0.2744 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6890 2.5101 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0297 2.2732 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 -3.2371 0.8864 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4808 -3.2205 -0.6001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0630 1.5010 -1.7061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3933 -0.0991 -1.8820 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3122 1.2907 -1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1559 2.6969 0.4797 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0375 2.2216 1.7769 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3997 2.8909 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1008 0.4100 0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8550 -0.3545 1.7540 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2892 -1.0218 0.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 1 0 0 0 0
1 15 1 0 0 0 0
2 13 2 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 13 1 0 0 0 0
4 27 1 0 0 0 0
5 8 1 0 0 0 0
5 12 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 12 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-oxo-1,9-diazaspiro[4.5]decane-9-carboxylate
4.2 InChl
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-8-4-6-13(9-15)7-5-10(16)14-13/h4-9H2,1-3H3,(H,14,16)
4.3 InChlKey
OKTKWLDFMRBBTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC2(C1)CCC(=O)N2
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
