3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
37 38 0 1 0 0 0 0 0999 V2000
0.8409 -0.9732 -1.3762 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.0543 -1.3826 -0.2973 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8036 2.1282 0.2318 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.3385 2.9052 0.8994 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1787 0.7758 0.0382 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6261 2.1990 0.4729 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1553 0.7997 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2340 2.7608 -1.0885 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0005 -0.3819 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0766 -0.7936 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1241 -0.2971 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3326 -1.3963 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9723 -0.3797 -0.8952 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3514 -1.8331 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9276 -1.6697 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4337 -0.1739 -0.3154 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1310 -2.2875 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6609 2.0988 0.9116 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3501 3.9693 0.6411 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2352 2.8392 1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0464 2.6541 -0.4310 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3700 2.2430 1.2748 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6162 3.7735 -0.9221 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0309 2.1769 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4025 2.8289 -1.7991 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6177 -1.5349 1.3670 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3621 0.0606 1.3230 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0469 -2.2785 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2247 0.5486 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8959 -0.7827 -1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3129 -0.1284 -1.7310 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6874 -0.9835 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2310 -2.2847 0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9133 -2.5763 1.7821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -2.1614 0.7225 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0486 0.6564 -0.6327 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4758 -3.3087 0.1915 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 16 1 0 0 0 0
2 17 1 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 8 1 0 0 0 0
3 18 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 20 1 0 0 0 0
5 7 2 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
7 11 1 0 0 0 0
8 23 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
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 15 1 0 0 0 0
11 16 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 17 2 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(5S)-2-(furan-3-yl)-5-methylcyclopenten-1-yl]-3-methylbutan-1-one
4.2 InChl
InChI=1S/C15H20O2/c1-10(2)8-14(16)15-11(3)4-5-13(15)12-6-7-17-9-12/h6-7,9-11H,4-5,8H2,1-3H3/t11-/m0/s1
4.3 InChlKey
IMIDUSPPISKIMX-NSHDSACASA-N
4.4 Canonical SMILES
C[C@H]1CCC(=C1C(=O)CC(C)C)C2=COC=C2
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
