3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
2.0611 0.2861 -0.5530 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5713 0.1044 1.1857 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1552 -0.9855 0.2036 N 0 0 2 0 0 0 0 0 0 0 0 0
-4.5076 0.5904 -0.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3257 0.1448 -0.2190 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0510 -0.3083 0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8338 1.4388 0.4065 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4413 -2.1700 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0186 -1.8299 0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5246 -0.8617 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1506 0.4177 0.3038 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.2956 1.6629 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2849 0.4358 0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2476 1.0744 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3311 0.2559 -1.3142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1837 -0.0694 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2216 2.2865 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7618 1.3946 1.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5654 -2.3252 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7633 -3.0759 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3361 -2.3213 0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6818 -2.1692 -0.7521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1091 -1.7331 0.0359 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5513 -0.8347 -1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2180 0.3037 1.3941 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6934 2.5365 0.5334 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3371 1.8943 -1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9383 1.4063 0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0797 -0.2113 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3716 0.4390 -1.7921 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2201 1.1890 -0.4243 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8827 2.0637 -1.1986 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 13 1 0 0 0 0
2 13 2 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 10 1 0 0 0 0
4 11 1 0 0 0 0
4 28 1 0 0 0 0
4 29 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
7 12 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 9 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 11 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,6R,8aS)-6-amino-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl] acetate
4.2 InChl
InChI=1S/C10H18N2O2/c1-7(13)14-10-4-5-12-6-8(11)2-3-9(10)12/h8-10H,2-6,11H2,1H3/t8-,9+,10-/m1/s1
4.3 InChlKey
YYIUHLPAZILPSG-KXUCPTDWSA-N
4.4 Canonical SMILES
CC(=O)O[C@@H]1CCN2[C@H]1CC[C@H](C2)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
