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
-2.0876 -0.6017 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5824 0.3067 2.0444 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9867 1.3832 0.0479 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2194 -0.5760 -0.3617 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4641 1.9646 0.6532 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5490 0.0710 -0.4023 C 0 0 1 0 0 0 0 0 0 0 0 0
2.6850 -0.9454 -0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6571 1.2423 -1.4074 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5973 -2.2045 0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1865 -2.0266 -0.5945 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1737 -2.7389 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8325 0.7560 0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6395 2.1982 -0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9552 0.1701 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3267 0.0835 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4457 -0.9526 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2912 0.7286 1.4200 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4935 1.1415 -1.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6396 -1.2525 -1.7376 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6738 -0.4920 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9930 0.9285 -2.4016 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7042 1.7577 -1.5586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2409 -2.9786 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0055 -2.0025 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8121 -2.4395 -0.4291 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4302 -2.1979 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8518 -2.6138 1.3618 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1597 -3.8162 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6772 1.9671 -1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4290 3.2454 -0.9852 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7955 2.5986 1.3733 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4314 -0.5026 0.1107 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4431 -1.4508 -1.0222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3009 -1.7396 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3023 1.0145 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6956 1.6427 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8929 0.0318 2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5370 1.4747 -1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2219 0.7393 -2.0375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9055 2.0502 -0.9033 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 12 2 0 0 0 0
3 14 2 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
5 12 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 12 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 13 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 11 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
13 29 1 0 0 0 0
13 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 1-oxo-2,6-diazaspiro[4.5]decane-6-carboxylate
4.2 InChl
InChI=1S/C13H22N2O3/c1-12(2,3)18-11(17)15-9-5-4-6-13(15)7-8-14-10(13)16/h4-9H2,1-3H3,(H,14,16)
4.3 InChlKey
DFRNFZFTUWABTE-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCCC12CCNC2=O
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
