3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
-3.0452 -1.4738 -0.7114 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5910 -0.3904 -0.3531 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7105 1.7425 0.4598 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2743 0.9572 -0.4615 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2314 -0.4015 -0.1620 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9256 -1.2439 1.0958 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0938 0.8436 0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0423 -0.1282 -1.0832 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7318 -2.3361 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2269 1.9609 0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0060 2.2068 -0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0644 0.8431 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9605 -0.5901 0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8208 0.4184 -0.7448 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3378 -2.0181 -0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0923 -0.3907 1.5244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3666 -0.8830 2.0292 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8742 -1.4929 1.2638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9283 0.6292 0.7405 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5304 1.1744 -0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3741 0.2197 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4363 -1.0260 -1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1571 -3.2097 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6344 -2.6559 0.9316 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8139 2.8808 0.7363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8944 1.6805 1.6497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 2.5893 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3589 2.9589 0.2218 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8764 0.1234 -0.7093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7876 1.4367 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5231 0.4717 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3782 -2.2484 -0.1219 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6899 -2.7420 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1973 -2.1778 -1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0366 -0.8164 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2751 -0.8888 2.0591 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1014 0.6531 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 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 8 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
6 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 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 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 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 1-oxa-8-azaspiro[3.5]nonane-8-carboxylate
4.2 InChl
InChI=1S/C12H21NO3/c1-11(2,3)16-10(14)13-7-4-5-12(9-13)6-8-15-12/h4-9H2,1-3H3
4.3 InChlKey
LCPKAAHDEZYAQL-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC2(C1)CCO2
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
