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
-1.1522 -0.0669 1.1593 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8330 1.4970 -0.4625 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7352 -2.1177 2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8326 -0.6177 0.3189 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3185 1.5474 -0.2883 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9047 0.4647 -0.1499 C 0 0 1 0 0 0 0 0 0 0 0 0
0.5252 0.9949 -0.1988 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1380 -0.7020 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4697 -1.7883 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 -0.0783 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4771 -1.3873 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0048 -0.5752 -2.5287 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7933 -3.1730 -0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9718 2.4147 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9851 0.4142 0.0299 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9682 3.4852 0.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2281 -0.3118 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6693 1.8061 0.5234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7330 1.4407 -1.1802 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4719 -0.9238 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4131 -0.4383 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6698 0.2082 -2.9058 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2609 -1.5001 -3.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0227 -0.3166 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1003 -3.8818 -0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7282 -3.3092 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8104 -3.4355 -0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3516 1.9130 1.5095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0249 2.9060 0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6308 4.0171 -0.6736 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1044 4.2085 1.0311 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9387 3.0392 -0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7904 -1.2146 0.4851 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4871 -0.0109 -0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4883 0.4755 0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
3 11 2 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 15 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
7 10 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 11 1 0 0 0 0
9 13 1 0 0 0 0
10 15 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 16 1 0 0 0 0
14 28 1 0 0 0 0
14 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 3-[(2S)-2-ethoxy-3,4-dimethyl-5-oxofuran-2-yl]propanoate
4.2 InChl
InChI=1S/C12H18O5/c1-5-16-12(7-6-10(13)15-4)9(3)8(2)11(14)17-12/h5-7H2,1-4H3/t12-/m0/s1
4.3 InChlKey
KZMWIKBWSRVQNN-LBPRGKRZSA-N
4.4 Canonical SMILES
CCO[C@@]1(C(=C(C(=O)O1)C)C)CCC(=O)OC
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
