3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 34 0 1 0 0 0 0 0999 V2000
3.3308 2.2590 0.3392 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5236 -1.7258 1.7927 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6887 -0.7933 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8671 0.0252 -1.1471 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0228 -1.1342 0.5077 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9864 -0.7149 -1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7486 -1.4826 -0.7967 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3258 1.4179 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6216 0.1158 1.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5265 1.3307 0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4540 -1.0166 0.7913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6860 -0.3481 0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5393 -0.9806 -0.5513 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0035 0.9189 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7101 -0.3460 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1742 1.5535 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0276 0.9210 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0454 0.0975 -1.7447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0072 -1.9700 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -0.0462 -2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5548 -1.4354 -2.5957 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6680 -2.5583 -0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8141 -1.2324 -0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5284 1.9331 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6018 2.0269 -1.5561 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6729 -0.0553 1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0736 0.3599 2.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3011 -1.9678 -0.9389 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3478 1.4193 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3744 -0.8383 -1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4217 2.5397 0.8087 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9392 1.4152 -0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 2 0 0 0 0
2 11 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 18 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 20 1 0 0 0 0
6 21 1 0 0 0 0
7 22 1 0 0 0 0
7 23 1 0 0 0 0
8 10 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
9 10 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
11 12 1 0 0 0 0
12 13 2 0 0 0 0
12 14 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
14 16 2 0 0 0 0
14 29 1 0 0 0 0
15 17 2 0 0 0 0
15 30 1 0 0 0 0
16 17 1 0 0 0 0
16 31 1 0 0 0 0
17 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-benzoyl-8-azabicyclo[3.2.1]octan-3-one
4.2 InChl
InChI=1S/C14H15NO2/c16-13-8-11-6-7-12(9-13)15(11)14(17)10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
4.3 InChlKey
OATQBSPRXZUSJZ-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CC2CC(=O)CC1N2C(=O)C3=CC=CC=C3
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
