3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
20 21 0 0 0 0 0 0 0999 V2000
0.9965 -2.0466 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0026 0.0430 0.0724 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3571 0.0948 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5516 -0.3842 -0.9591 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3317 0.0366 1.1259 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4964 0.1636 0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2008 1.4861 -0.4237 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9224 -0.8238 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6144 1.4305 0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6091 -1.4726 -1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6550 0.0798 -1.9439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2507 0.8467 1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3187 -0.9197 1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8163 1.1971 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3760 -0.4479 0.3430 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3835 2.3144 -0.0124 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2566 1.6126 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3210 2.0483 -0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6308 1.7217 1.2010 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9618 -0.2748 0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 8 1 0 0 0 0
2 9 1 0 0 0 0
2 20 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 8 1 0 0 0 0
4 6 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 6 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-azaspiro[3.4]octan-5-one
4.2 InChl
InChI=1S/C7H11NO/c9-6-7(2-1-3-7)4-5-8-6/h1-5H2,(H,8,9)
4.3 InChlKey
NOJVDKBJPQMKBH-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2(C1)CCNC2=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