3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 32 0 1 0 0 0 0 0999 V2000
2.5025 0.3933 0.4847 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6251 0.3932 -0.6104 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1217 -2.2361 0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6205 -1.5714 -0.7181 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0724 -0.6892 1.3535 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5785 -0.9670 0.4497 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3389 0.1048 -0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8606 0.6862 0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0153 0.2582 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0079 -0.7767 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7642 -0.1289 0.3097 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9929 0.7447 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2716 1.9956 0.7975 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2984 0.9381 1.0321 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8419 0.8553 -1.4275 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5608 -0.9710 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3033 0.0584 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0394 1.1093 0.1877 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5048 -0.1069 0.5418 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2599 -0.8094 -0.2314 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9085 1.2746 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0686 -0.2412 -1.8373 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1422 1.2626 -1.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3167 2.2399 0.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1409 1.9351 1.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6394 2.8204 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3708 1.1344 1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0211 0.3285 1.8955 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7667 1.8925 1.1153 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9144 0.7433 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5990 0.3666 -2.3772 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6159 1.9197 -1.5550 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6534 -2.9138 0.4552 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 6 1 0 0 0 0
3 33 1 0 0 0 0
4 10 2 0 0 0 0
5 11 2 0 0 0 0
6 7 1 0 0 0 0
6 10 1 0 0 0 0
6 16 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 12 1 0 0 0 0
8 13 1 0 0 0 0
8 19 1 0 0 0 0
9 14 1 0 0 0 0
9 15 1 0 0 0 0
9 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
13 26 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
dipropan-2-yl (2R)-2-hydroxybutanedioate
4.2 InChl
InChI=1S/C10H18O5/c1-6(2)14-9(12)5-8(11)10(13)15-7(3)4/h6-8,11H,5H2,1-4H3/t8-/m1/s1
4.3 InChlKey
XYVHRFVONMVDGK-MRVPVSSYSA-N
4.4 Canonical SMILES
CC(C)OC(=O)CC(C(=O)OC(C)C)O
4.5 lsomeric SMILES
CC(C)OC(=O)C[C@H](C(=O)OC(C)C)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
