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
2.7288 2.3797 -0.3622 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6715 0.3804 -0.3289 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0242 -1.7685 0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0653 -1.1287 -0.4268 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2274 0.0646 -0.1252 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8978 -1.3065 0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9538 -0.1024 -0.9875 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9209 0.7755 1.1908 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1790 1.0766 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9222 -2.3468 0.6263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6707 -2.4455 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8927 2.2390 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2741 -0.9090 -0.0938 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0325 0.6903 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9453 -0.1947 -0.8564 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2582 2.1646 -0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2528 0.4314 1.4809 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2892 -1.6629 -0.8896 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7589 -1.2237 0.7469 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4279 0.8481 -1.1130 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2232 -0.4424 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9931 0.4627 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7366 0.6172 1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2033 1.0235 -1.8554 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2044 0.9597 -0.3930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6393 -2.0729 1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4138 -3.3246 0.6796 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9214 -2.8347 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0425 -3.1401 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8828 2.5627 0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2592 2.8915 1.5919 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6046 -0.2247 -1.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0244 -1.2295 -0.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9698 0.1964 -0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0535 2.3621 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5704 2.7987 0.2342 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2835 2.4797 -0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3726 -0.6214 1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4193 0.8241 2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1700 0.9260 1.8227 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 13 2 0 0 0 0
4 7 1 0 0 0 0
4 11 1 0 0 0 0
4 13 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 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 12 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 17 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
17 38 1 0 0 0 0
17 39 1 0 0 0 0
17 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-oxa-9-azaspiro[4.5]decane-9-carboxylate
4.2 InChl
InChI=1S/C13H23NO3/c1-12(2,3)17-11(15)14-7-4-5-13(9-14)6-8-16-10-13/h4-10H2,1-3H3
4.3 InChlKey
YDANAFGLZRTKPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCCC2(C1)CCOC2
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
