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
-2.6356 -0.2001 -0.6178 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3689 -0.0352 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0
0.4419 1.6301 -0.6493 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1686 2.0102 -0.1515 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8995 -1.8415 -0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3828 0.4781 -0.7537 C 0 0 1 0 0 0 0 0 0 0 0 0
0.1050 -0.5552 0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7951 -0.2108 0.2209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7709 -0.2499 0.4474 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8166 0.8835 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5476 -0.9107 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6165 -1.4559 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3603 -0.1532 1.6774 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0922 -0.1682 -1.0371 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 0.7788 1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3050 0.1037 -1.7804 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4872 -1.4763 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0218 -0.1807 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4107 0.6654 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0312 -1.2445 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5251 -1.4904 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9020 -1.4802 -1.1337 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0320 -2.3632 0.1117 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2222 -0.2596 2.3445 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8681 0.7897 1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6489 -0.9549 1.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1652 -0.0065 -1.1906 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8536 -1.0852 -1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5510 0.6537 -1.5191 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6291 0.6287 1.1584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2796 0.7162 2.3129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3053 1.7956 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1858 2.2389 -1.3632 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 (2S)-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-/m0/s1
4.3 InChlKey
XYVHRFVONMVDGK-QMMMGPOBSA-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
