3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
21 20 0 1 0 0 0 0 0999 V2000
0.1416 -1.8198 -0.0629 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3723 0.9403 0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 0.6492 -0.7281 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6065 -1.0286 -0.7736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1440 -0.3793 1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5253 -0.5228 0.3717 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.4442 0.4910 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9460 -0.2604 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8582 0.1851 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 1.3027 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1220 0.4424 -0.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4989 -0.5155 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3974 0.4339 -1.3202 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2022 1.5137 0.0807 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7053 -2.4624 0.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4182 0.5673 0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9282 2.2754 0.5200 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8238 1.3881 -1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3893 0.9633 0.4991 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3357 -0.6275 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7152 0.8560 -1.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 15 1 0 0 0 0
2 8 1 0 0 0 0
2 10 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 8 2 0 0 0 0
5 9 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 12 1 0 0 0 0
7 9 1 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
10 16 1 0 0 0 0
10 17 1 0 0 0 0
10 18 1 0 0 0 0
11 19 1 0 0 0 0
11 20 1 0 0 0 0
11 21 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dimethyl (2R)-2-hydroxybutanedioate
4.2 InChl
InChI=1S/C6H10O5/c1-10-5(8)3-4(7)6(9)11-2/h4,7H,3H2,1-2H3/t4-/m1/s1
4.3 InChlKey
YSEKNCXYRGKTBJ-SCSAIBSYSA-N
4.4 Canonical SMILES
COC(=O)CC(C(=O)OC)O
4.5 lsomeric SMILES
COC(=O)C[C@H](C(=O)OC)O
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