3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
28 28 0 1 0 0 0 0 0999 V2000
-1.7555 -1.9355 -0.0050 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0730 -0.2637 0.9910 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3694 -0.7134 0.9710 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6642 0.7651 -1.0334 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1518 0.3899 -0.5403 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0326 -0.8626 -1.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8833 0.4280 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5473 0.4765 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4570 -2.0861 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2984 -0.7503 0.3728 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1818 1.6514 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2897 0.3491 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5676 2.9691 -0.1748 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4511 -0.4176 0.6369 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0475 1.2235 -1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9727 -1.0068 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7016 -0.7547 -2.2648 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7156 -0.3953 1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8061 1.3608 1.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5181 -2.9492 -1.2875 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2584 -2.3430 0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2062 1.6930 0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4764 2.9850 -0.1368 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9082 3.7093 0.5579 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8954 3.3063 -1.1628 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9610 -0.9180 1.4645 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5444 -1.0379 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9134 0.5616 0.4800 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
3 10 2 0 0 0 0
4 12 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 15 1 0 0 0 0
6 9 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 10 1 0 0 0 0
8 11 2 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
11 13 1 0 0 0 0
11 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
methyl 2-[(3E,4R)-3-ethylidene-2-oxooxan-4-yl]acetate
4.2 InChl
InChI=1S/C10H14O4/c1-3-8-7(6-9(11)13-2)4-5-14-10(8)12/h3,7H,4-6H2,1-2H3/b8-3+/t7-/m1/s1
4.3 InChlKey
NINSLWBFGHOXJY-KOERYYGSSA-N
4.4 Canonical SMILES
C/C=C/1\[C@H](CCOC1=O)CC(=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
