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
0.0509 -2.8636 1.6773 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.5815 0.8007 0.0212 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 1.9892 -0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2900 -0.4430 -0.9117 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0700 -0.7130 0.5615 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1827 -1.6962 -1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1257 -2.8625 -0.7263 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0051 -2.2257 0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -0.2179 -1.0914 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4711 -0.2412 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5605 1.2574 0.9376 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2777 0.9965 -0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4151 1.9620 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3896 1.3410 -0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1881 1.8726 0.7503 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 1.0434 -0.0978 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 0.4353 -1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6701 -0.3046 1.2582 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2655 -1.6384 -1.8244 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2932 -1.8186 -2.6348 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5901 -3.6780 -0.8502 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1491 -3.2245 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3520 -1.0941 -0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0340 -0.0684 -2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2182 -0.7262 0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7073 -0.5858 1.9391 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9023 1.7928 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4249 3.0448 0.2730 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9924 0.4426 -1.2571 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5590 2.0528 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6026 0.3068 0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4296 0.6394 -0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1564 1.9503 0.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2203 1.5904 0.9740 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 2.7846 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6568 2.0376 1.6925 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-[(1S,2S)-3-oxo-2-[(Z)-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-/t10-,11-/m0/s1
4.3 InChlKey
GEWDNTWNSAZUDX-XXJOZFEBSA-N
4.4 Canonical SMILES
CCC=CCC1C(CCC1=O)CC(=O)OC
4.5 lsomeric SMILES
CC/C=C\C[C@H]1[C@@H](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
| 中文名称 |
英文名称 |
拉丁文名称 |
| 芥子 |
Mustard Seed |
Semen Sipis |
7. 相关靶点
8. 相关疾病
