3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 1 0 0 0 0 0999 V2000
-0.0634 -3.1515 -0.8498 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3834 2.4367 -1.4473 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6540 2.2811 0.8072 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0667 -0.1397 0.7433 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0049 -1.2448 0.6550 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3813 -0.9227 0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1296 -1.9820 -0.4369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6524 -2.2394 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9686 0.9410 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3797 -0.8087 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0314 0.1164 1.1720 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0838 1.9420 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9346 1.0495 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 1.2868 -0.5663 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6246 0.4352 -0.8928 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0165 0.3447 1.7270 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0750 -1.7507 1.6283 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2600 -0.3166 0.3947 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5852 -1.4195 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3243 -1.5963 -1.4414 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7090 -2.8889 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0361 1.5072 -0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9971 0.4884 -1.3335 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3185 -0.4001 -0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0147 -1.7014 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7885 -0.0062 2.2247 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3795 1.6536 1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6232 1.1283 -1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6796 2.3459 -0.6558 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1098 3.0950 -1.4092 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3852 -0.6327 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9860 0.6653 -1.9003 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4431 0.6254 -0.1902 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 12 2 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
4 16 1 0 0 0 0
5 8 1 0 0 0 0
5 10 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 8 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
9 12 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 11 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 2 0 0 0 0
11 26 1 0 0 0 0
13 14 1 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[(1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
4.2 InChl
InChI=1S/C12H18O3/c1-2-3-4-5-10-9(8-12(14)15)6-7-11(10)13/h3-4,9-10H,2,5-8H2,1H3,(H,14,15)/b4-3-/t9-,10+/m1/s1
4.3 InChlKey
ZNJFBWYDHIGLCU-QKMQQOOLSA-N
4.4 Canonical SMILES
CC/C=C\C[C@H]1[C@H](CCC1=O)CC(=O)O
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
