3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 39 0 1 0 0 0 0 0999 V2000
2.3854 -0.0899 0.7029 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6979 0.4399 -1.4234 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5086 1.0527 0.2676 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1839 -0.0027 0.2780 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1919 0.6020 0.4346 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9786 -0.6790 0.7650 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0350 0.1763 -0.4759 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.2646 -1.8223 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4995 -1.1457 -1.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2135 1.5091 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3917 -0.4094 0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4447 0.1443 -0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7499 0.0279 0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6302 -0.2620 1.4982 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 1.4512 -0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0090 -0.9923 -0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8391 1.0792 1.3580 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9978 -0.8518 1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8365 0.9150 -1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5545 -2.2993 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9457 -2.5979 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1787 -0.9544 -1.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6774 -1.7696 -1.4496 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1893 1.4073 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0429 2.5620 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1466 -0.8675 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5416 -0.7899 -0.7605 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2654 1.3568 -0.3424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1170 -0.2950 1.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6956 -0.1915 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4126 0.4394 2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4300 -1.2649 1.8923 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0563 1.6652 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5305 2.1865 0.4554 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5901 1.6490 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5887 -1.9702 -0.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6003 -0.7187 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0867 -1.1214 -0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 12 2 0 0 0 0
3 10 1 0 0 0 0
3 11 1 0 0 0 0
3 28 1 0 0 0 0
4 7 1 0 0 0 0
4 12 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 10 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 11 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 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
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 16 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
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3aR,4S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-4-yl]carbamate
4.2 InChl
InChI=1S/C12H22N2O2/c1-12(2,3)16-11(15)14-10-5-4-8-6-13-7-9(8)10/h8-10,13H,4-7H2,1-3H3,(H,14,15)/t8-,9+,10+/m1/s1
4.3 InChlKey
HODGRZURVLFVKM-UTLUCORTSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)NC1CCC2C1CNC2
4.5 lsomeric SMILES
CC(C)(C)OC(=O)N[C@H]1CC[C@H]2[C@@H]1CNC2
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
