3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
5.1109 -1.1143 1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6170 -0.6321 0.0533 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5723 1.6417 0.2794 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5974 0.4215 0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3554 -0.4348 -0.9690 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2160 0.3321 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3895 1.6316 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2654 -0.8797 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2754 0.3479 -1.5020 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0796 0.1950 0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2493 1.5928 0.6159 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0960 -0.8692 0.4186 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3049 -0.5516 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9795 0.5649 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0383 -0.5713 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3491 0.2899 -1.3356 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5390 -1.9992 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6497 0.0348 1.1502 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9662 1.7823 -1.4007 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0289 2.4988 -0.1937 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8119 -1.8254 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8519 -0.8602 -1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9371 -0.0917 -2.4445 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6663 1.3528 -1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5894 -0.3603 1.6860 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4074 1.1688 1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3400 2.5124 0.5417 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6367 1.5356 1.6395 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4429 -1.0349 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5853 -1.6901 0.1782 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1075 -0.8166 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6845 0.0403 -2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3809 0.1231 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2678 1.3669 -1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2739 -2.6312 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0655 -2.4529 -1.1974 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6249 -2.0358 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5409 1.1189 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7292 -0.1558 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2058 -0.4055 2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 1 0 0 0 0
2 15 1 0 0 0 0
3 14 2 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
4 14 1 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 31 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
6 10 1 0 0 0 0
7 11 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 13 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 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 3-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
4.2 InChl
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-6-4-13(5-7-15)8-10(16)14-9-13/h4-9H2,1-3H3,(H,14,16)
4.3 InChlKey
HNMWIKVFYHYBKX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)NC2
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
