3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 0 0 0 0 0 0999 V2000
4.8037 -0.6027 -0.1568 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0936 -0.5580 -0.1686 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8511 1.6948 0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0006 0.3820 -0.3711 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7618 -0.0807 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1009 1.2624 0.5606 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7474 -1.2304 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0427 -0.3638 1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7207 -0.0901 -0.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9370 1.5060 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5843 -0.9317 -0.6663 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3576 0.5959 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4973 -0.4241 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 0.1343 1.4924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1200 -1.8136 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0905 0.5199 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7284 1.2524 1.5928 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8193 2.0870 0.4847 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2146 -2.1820 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3638 -1.3467 1.3007 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4575 0.4797 1.6125 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0210 -1.2485 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -0.7783 -1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9780 0.8870 -1.3906 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4296 2.4399 -0.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2965 1.6025 -1.4287 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1613 -1.7277 -0.5914 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 -0.9014 -1.7069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0334 -0.3772 2.2080 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4949 1.2055 1.5893 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7233 -0.0093 1.8235 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6609 -2.5055 0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9433 -2.2362 -1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1996 -1.7938 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9009 1.5805 -0.7791 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7067 0.2895 -1.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1822 0.4192 -0.9908 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 9 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 12 2 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
6 10 1 0 0 0 0
6 17 1 0 0 0 0
6 18 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 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 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 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-oxa-7-azaspiro[3.5]nonane-7-carboxylate
4.2 InChl
InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-6-4-12(5-7-13)8-15-9-12/h4-9H2,1-3H3
4.3 InChlKey
YVHPBSHIEPPQDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)COC2
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
