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
1.6783 2.1309 0.1601 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5172 -1.1090 0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.6108 -0.9779 -1.3249 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2097 0.0995 -0.1134 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0921 0.3616 0.6620 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.7588 1.5032 -0.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5345 2.3187 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5541 1.6619 0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1974 -0.7707 0.6498 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1143 -0.7500 0.5134 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3925 -0.4217 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4844 -0.9587 -0.1099 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5911 -0.3662 0.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8054 -0.6254 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0848 -2.0961 -1.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9806 -0.3690 -1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1235 0.5702 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2081 1.9247 0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5168 1.5229 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6449 3.3726 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3045 2.2033 -1.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7752 -1.7632 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4217 -0.3089 1.6192 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2611 -0.9839 -0.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 -1.6668 0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3356 -0.2370 2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4675 -0.1414 1.2320 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9764 -0.2695 -1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6733 -0.0359 -1.1531 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3715 -1.2335 0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -2.7219 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2911 -2.2527 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9554 -2.4444 -0.5331 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,2R)-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-HWKXXFMVSA-N
4.4 Canonical SMILES
CCC=CCC1C(CCC1=O)CC(=O)O
4.5 lsomeric SMILES
CC/C=C\C[C@@H]1[C@H](CCC1=O)CC(=O)O
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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 茶叶 |
Common Tea |
Camellia sinensis [Syn. Thea sinensis] |
| 玳玳花 |
Citrus Aurantium |
- |
| 茉莉花 |
Arabian Jasmine |
Jasminum sambac |
| 素方花 |
Common White Jasmine |
Jasminum officinale |
| 紫苏 |
Perilla Frutescens |
- |
7. 相关靶点
8. 相关疾病
