3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 45 0 1 0 0 0 0 0999 V2000
-2.4411 -0.4951 1.2412 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.4375 1.1962 -1.0733 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9873 0.3958 0.3812 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6445 -1.3167 -1.0932 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8643 -0.4651 0.1356 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9651 0.2860 0.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1113 1.1523 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8598 1.2118 0.6910 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3358 -0.6079 -0.9641 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3591 0.3304 -0.7387 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3593 0.4277 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1209 -1.3760 -0.4433 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7522 -0.5006 0.4753 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5734 -1.3196 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2035 -0.5261 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3761 0.3973 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9655 -0.9704 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0555 1.4941 0.8482 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5003 0.6858 -1.4644 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3882 1.9160 0.3159 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7924 1.7080 -1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5406 1.9177 -0.0866 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2495 1.7997 1.5313 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0553 -1.3315 -1.3596 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0228 0.0208 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1823 -0.3261 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1304 1.1276 1.5153 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0981 -0.1980 2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4131 -2.0856 0.3393 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3242 -1.9556 -1.2584 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6026 -1.1492 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0946 0.1722 1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8439 -1.8166 1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3053 -2.1094 0.2645 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1604 1.7254 -1.8406 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6347 -1.3029 1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7142 -1.7655 -0.3336 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0610 -0.9222 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9254 1.3153 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6022 2.4702 0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1275 1.5576 0.6351 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2816 -0.1658 -2.1134 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8323 1.5018 -1.7638 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5259 0.9853 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 14 1 0 0 0 0
2 10 1 0 0 0 0
2 35 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 15 2 0 0 0 0
5 11 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 10 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 12 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 13 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
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 14 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 19 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 4-hydroxy-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
4.2 InChl
InChI=1S/C14H25NO4/c1-13(2,3)19-12(17)15-7-5-14(6-8-15)10-11(16)4-9-18-14/h11,16H,4-10H2,1-3H3
4.3 InChlKey
AFBZDBVIWMIHPG-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CCC2(CC1)CC(CCO2)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
