3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 40 0 1 0 0 0 0 0999 V2000
-2.1337 -0.5475 -0.1939 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7999 2.0457 0.3363 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1449 1.5742 -1.2049 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 1.3597 0.8887 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0760 -0.2707 0.3198 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8511 -1.7662 0.0636 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4316 -3.1573 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8184 -2.2344 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2744 -0.7258 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4030 -1.5620 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 0.3852 0.8869 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6987 1.3904 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1996 0.2719 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4825 -0.0667 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5337 1.2582 -0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3514 -1.1157 -0.8712 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9182 0.1206 1.2717 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3397 3.0404 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7875 -3.9946 -0.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1783 -3.3734 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8254 -1.8349 -0.9937 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4353 -2.4557 -1.9867 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3101 -0.3982 0.9366 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1779 -1.1503 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2198 -1.5034 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2413 -2.3303 0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9858 0.9066 1.8136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5687 1.5075 -1.2035 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9563 1.2005 -1.8703 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1597 2.1193 -0.3808 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4048 -0.8185 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0108 -1.2865 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2776 -2.0806 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0086 0.2183 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5152 1.0127 1.7574 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6233 -0.7402 1.8830 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6607 2.5823 -1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 3.8247 -0.7241 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2102 3.4870 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 18 1 0 0 0 0
3 12 2 0 0 0 0
4 13 2 0 0 0 0
5 10 1 0 0 0 0
5 11 1 0 0 0 0
5 13 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
6 10 1 0 0 0 0
7 8 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 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 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 28 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-O-tert-butyl 6-O-methyl (6S)-5-azaspiro[2.4]heptane-5,6-dicarboxylate
4.2 InChl
InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-8-13(5-6-13)7-9(14)10(15)17-4/h9H,5-8H2,1-4H3/t9-/m0/s1
4.3 InChlKey
PCTAHDKKGGKHQK-VIFPVBQESA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)N1CC2(CC2)CC1C(=O)OC
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N1CC2(CC2)C[C@H]1C(=O)OC
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
