3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 37 0 1 0 0 0 0 0999 V2000
1.2805 0.6655 -0.3089 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0858 -1.1019 0.9351 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 -0.1782 -0.9224 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0181 -1.1522 0.0044 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.4637 1.0993 -0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.5206 -0.7284 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8167 0.7671 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4918 -0.9837 -0.1294 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 1.4995 -0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0258 0.4406 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0206 -0.4825 -1.2288 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2553 -0.1858 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5890 0.1842 -0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2986 1.2127 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4564 -1.0562 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2857 -2.1881 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0935 1.8991 -0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7946 -0.9290 2.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4443 -1.2611 1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8814 0.9471 1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2487 1.3637 1.9727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0317 -1.7248 0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1787 -1.2490 -1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7570 1.6729 -1.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7952 2.4578 0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0161 0.5657 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0888 -1.4433 -1.7510 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4285 0.2735 -1.9087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6691 -0.5299 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3952 0.6140 -1.4749 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2519 1.5139 -0.0582 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4994 0.8146 1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6829 2.1105 0.5105 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3908 -0.8002 -1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9320 -1.8033 -1.2880 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7096 -1.5260 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 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 5 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
4 16 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 17 1 0 0 0 0
6 7 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
9 10 1 0 0 0 0
9 24 1 0 0 0 0
9 25 1 0 0 0 0
10 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
15 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 2-methylpropanoate
4.2 InChl
InChI=1S/C12H21NO2/c1-8(2)12(14)15-11-6-9-4-5-10(7-11)13(9)3/h8-11H,4-7H2,1-3H3/t9-,10+,11?
4.3 InChlKey
UAINLAXRDPKCOO-ZACCUICWSA-N
4.4 Canonical SMILES
CC(C)C(=O)OC1CC2CCC(C1)N2C
4.5 lsomeric SMILES
CC(C)C(=O)OC1C[C@H]2CC[C@@H](C1)N2C
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
