3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 1 0 0 0 0 0999 V2000
1.8784 0.1664 -0.2656 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8445 -0.7758 0.4983 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4273 -0.2248 0.4631 N 0 0 2 0 0 0 0 0 0 0 0 0
-1.0056 0.1815 0.4583 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2762 -0.8580 -0.3877 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.9633 1.6120 -0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1258 -2.1009 -0.1560 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5400 -1.5364 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1990 0.8297 -0.1978 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3980 2.0854 0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1813 -1.0397 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2147 0.1640 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8165 1.4965 -0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6539 0.1560 1.4978 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3347 -0.5789 -1.4492 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6810 1.6513 -1.1214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2645 2.2391 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9119 -2.5502 0.8218 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 -2.8606 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 -1.4600 -1.2278 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2440 -2.1825 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2183 0.8902 0.1946 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2494 0.6911 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5728 2.4192 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6420 2.9098 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6208 -1.8515 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2721 -1.2926 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7101 1.6964 -1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8815 1.4855 -0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3292 2.2780 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 12 2 0 0 0 0
3 4 1 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 14 1 0 0 0 0
5 7 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 8 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 10 1 0 0 0 0
9 22 1 0 0 0 0
9 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
12 13 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1S,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl acetate
4.2 InChl
InChI=1S/C10H17NO2/c1-8(12)13-7-9-4-6-11-5-2-3-10(9)11/h9-10H,2-7H2,1H3/t9-,10-/m1/s1
4.3 InChlKey
RHGLPNYASVWIET-NXEZZACHSA-N
4.4 Canonical SMILES
CC(=O)OC[C@H]1CCN2[C@@H]1CCC2
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
