3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
36 36 0 1 0 0 0 0 0999 V2000
2.5518 2.0390 1.5276 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3470 -3.0758 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7032 -2.0323 0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6699 0.3091 -0.9512 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7119 0.8526 0.4895 C 0 0 1 0 0 0 0 0 0 0 0 0
1.4855 1.3198 -1.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6407 1.7316 -0.8611 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0322 1.5968 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2698 -1.0963 -1.0401 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4265 1.8170 0.7902 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7476 1.1065 0.8531 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4935 -2.0959 -0.2172 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7976 1.4120 0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1198 0.7072 0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7560 -4.1059 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1636 -0.4855 -0.7954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3518 0.2640 -1.3453 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7551 0.0559 1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8389 0.9163 -2.7192 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8660 2.1970 -1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4871 1.0450 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9570 2.7593 -1.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3094 -1.0871 -0.6915 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2680 -1.4482 -2.0778 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2543 2.2950 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4517 2.6338 0.0578 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8461 0.3159 1.5931 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7028 2.1993 -0.6669 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3176 0.3685 1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9162 1.4157 -0.1072 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9876 -0.1783 -1.8320 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1454 -0.9675 -0.7481 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4090 -1.2326 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3375 -3.6804 1.9203 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0160 -4.6312 0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5397 -4.8189 1.2729 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 15 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 17 1 0 0 0 0
5 8 1 0 0 0 0
5 10 1 0 0 0 0
5 18 1 0 0 0 0
6 7 1 0 0 0 0
6 19 1 0 0 0 0
6 20 1 0 0 0 0
7 8 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
9 12 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 11 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
11 13 2 0 0 0 0
11 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
14 30 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
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
4.2 InChl
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+
4.3 InChlKey
GEWDNTWNSAZUDX-SNAWJCMRSA-N
4.4 Canonical SMILES
CCC=CCC1C(CCC1=O)CC(=O)OC
4.5 lsomeric SMILES
CC/C=C/CC1C(CCC1=O)CC(=O)OC
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
