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
-2.7831 0.2715 -1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0664 -0.5202 -0.1468 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8254 1.6960 0.4082 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 0.3896 -0.0723 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9785 0.1190 -0.4370 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1440 -0.3136 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7652 -0.7898 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1432 1.2699 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9599 -0.1291 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6244 0.6071 1.5215 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1984 -1.7430 0.9150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 0.6139 0.0901 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4854 -0.3942 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1011 -1.7598 -0.3004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7928 0.0336 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9846 0.6492 -1.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6848 -1.5689 0.3232 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4886 -1.1948 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1008 2.1488 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2618 1.5826 1.1277 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4079 -1.0305 -1.2953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7095 0.6693 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6809 1.6511 1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6286 0.3291 1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9610 0.5661 2.3926 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 -2.0074 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9336 -2.4619 0.1312 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5151 -1.8994 1.7572 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1922 -1.7438 -0.2112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7083 -2.5200 0.3846 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8408 -2.0910 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8517 -0.1354 1.6613 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1980 -0.5431 2.1490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6138 1.0913 1.6393 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0732 0.5805 -1.1142 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7827 1.6849 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5349 0.4926 -1.9892 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 7 1 0 0 0 0
4 8 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 10 1 0 0 0 0
6 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 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 3,3-dimethyl-1-oxa-6-azaspiro[3.3]heptane-6-carboxylate
4.2 InChl
InChI=1S/C12H21NO3/c1-10(2,3)16-9(14)13-6-12(7-13)11(4,5)8-15-12/h6-8H2,1-5H3
4.3 InChlKey
OROYAGCOSGRUQJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1(COC12CN(C2)C(=O)OC(C)(C)C)C
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
