3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 37 0 0 0 0 0 0 0999 V2000
-2.3695 -0.6255 -0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6468 1.5983 0.4637 O 0 0 0 0 0 0 0 0 0 0 0 0
4.7842 -0.4066 0.7482 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3214 -1.1385 -0.8800 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5559 0.7039 0.1597 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5969 1.2530 -1.6314 N 0 0 0 0 0 0 0 0 0 0 0 0
1.4436 0.9000 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4710 -0.2809 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3641 1.7960 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7679 0.7941 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9201 0.6402 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6319 -0.3659 0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7901 -0.8023 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2920 -0.4462 1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0789 -2.2679 -0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4184 0.1097 -1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6908 -1.4615 0.4112 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2964 -0.8752 -1.0121 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6268 -0.9494 0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4762 2.0081 1.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1109 2.7192 -0.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3460 1.7175 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6067 0.6540 1.5536 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1406 0.5806 -2.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7198 1.3714 -2.1377 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3120 -0.8211 1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3396 0.6256 1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6551 -0.8957 2.1609 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1523 -2.4834 -0.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6776 -2.5385 -1.3092 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5882 -2.9262 0.4004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4508 -0.1982 -1.2661 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8616 0.0626 -2.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4789 1.1625 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5637 -1.3814 1.0646 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0193 -1.3610 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2175 -2.4343 0.5751 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 13 1 0 0 0 0
2 11 2 0 0 0 0
3 12 1 0 0 0 0
3 17 1 0 0 0 0
4 12 2 0 0 0 0
5 8 1 0 0 0 0
5 9 1 0 0 0 0
5 11 1 0 0 0 0
6 7 1 0 0 0 0
6 24 1 0 0 0 0
6 25 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 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 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
16 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-amino-3-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
4.2 InChl
InChI=1S/C11H20N2O4/c1-10(2,3)17-9(15)13-6-11(12,7-13)5-8(14)16-4/h5-7,12H2,1-4H3
4.3 InChlKey
MLPHRGDYELJGKS-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC(C1)(CC(=O)OC)N
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
