3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
35 35 0 1 0 0 0 0 0999 V2000
0.3481 1.5673 0.2328 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7554 -1.8368 -0.9783 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4058 -2.1095 0.7133 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9300 3.4757 0.1882 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2195 -1.2992 -0.4757 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7883 -0.4116 -1.0581 C 0 0 1 0 0 0 0 0 0 0 0 0
0.0829 0.1582 0.1653 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2567 0.0102 -1.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0890 -0.3548 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3929 0.0994 0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9485 1.3095 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5233 0.1606 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8269 2.2607 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1272 -1.1580 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3578 1.7650 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3648 -0.2263 1.1412 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9999 -3.4106 0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2729 -0.1105 -1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4335 -0.3038 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7043 -0.4784 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3173 1.0905 -1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6515 0.0784 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1002 -1.4430 0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9856 -0.2487 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5196 1.2521 -0.1662 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1610 -2.1869 -1.7898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5494 2.4949 0.8386 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0706 0.9485 0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5688 2.2430 -0.9168 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9475 0.1936 2.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4157 -1.3142 1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3857 0.1517 1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9556 -3.3683 1.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1363 -3.8056 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3222 -4.0713 1.3143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 6 1 0 0 0 0
2 26 1 0 0 0 0
3 14 1 0 0 0 0
3 17 1 0 0 0 0
4 13 2 0 0 0 0
5 14 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 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 2 0 0 0 0
10 14 1 0 0 0 0
11 13 1 0 0 0 0
11 15 1 0 0 0 0
12 16 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
15 27 1 0 0 0 0
15 28 1 0 0 0 0
15 29 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl (2S)-2-[(1R)-1-hydroxypentyl]-4-methyl-5-oxo-2H-furan-3-carboxylate
4.2 InChl
InChI=1S/C12H18O5/c1-4-5-6-8(13)10-9(12(15)16-3)7(2)11(14)17-10/h8,10,13H,4-6H2,1-3H3/t8-,10-/m1/s1
4.3 InChlKey
IUINRWFWFHKQFR-PSASIEDQSA-N
4.4 Canonical SMILES
CCCC[C@H]([C@@H]1C(=C(C(=O)O1)C)C(=O)OC)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
