3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 1 0 0 0 0 0999 V2000
-0.2977 1.8633 0.0585 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.2127 -0.9475 -1.2301 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8808 2.5629 0.2069 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 -2.2182 0.4278 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9594 0.6592 -0.3545 C 0 0 1 0 0 0 0 0 0 0 0 0
1.3596 0.2817 -0.4741 C 0 0 2 0 0 0 0 0 0 0 0 0
0.0665 -0.4289 -0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2287 0.4667 0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5658 -0.3148 0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0589 1.6900 -0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9118 -0.8736 0.1606 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8777 -1.7165 -0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2039 -1.0244 0.9521 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1934 0.7632 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5051 0.3083 -1.5610 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1117 -1.3128 -0.7443 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0719 -0.7423 0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9085 1.2973 0.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0098 0.5513 1.5255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4224 -0.3321 1.3144 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4460 0.3228 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2516 -1.7119 0.4041 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0405 -2.3992 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1123 -1.7046 -1.3462 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9157 -0.2302 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6928 -1.9732 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0147 -0.9981 2.0294 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8085 -0.2103 -1.4475 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1828 -3.1102 0.0838 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 28 1 0 0 0 0
3 10 2 0 0 0 0
4 12 1 0 0 0 0
4 29 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 7 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
6 15 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 12 1 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
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
4. 国际命名与标识
4.1 IUPAC Name
(3S,5S)-3-(2-hydroxyethyl)-5-[(2R)-2-hydroxypropyl]oxolan-2-one
4.2 InChl
InChI=1S/C9H16O4/c1-6(11)4-8-5-7(2-3-10)9(12)13-8/h6-8,10-11H,2-5H2,1H3/t6-,7+,8-/m1/s1
4.3 InChlKey
FWOZSTFAXJAMFE-GJMOJQLCSA-N
4.4 Canonical SMILES
C[C@H](C[C@@H]1C[C@@H](C(=O)O1)CCO)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
