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
1.7465 0.0326 -1.4911 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9973 0.2831 0.8447 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5632 2.2073 1.3529 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.0130 1.2145 -1.0238 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6719 2.5859 -0.8762 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4239 -1.7756 -0.2770 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4314 -2.7200 0.2540 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5637 0.2753 -0.0931 C 0 0 1 0 0 0 0 0 0 0 0 0
0.2271 -0.3345 0.3595 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7759 -0.3305 0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9810 0.4846 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0961 0.1571 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6045 1.7973 0.0591 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2022 1.0062 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4723 -1.1613 0.3526 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1535 -1.7348 0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -1.9871 -0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2232 -0.4083 1.4541 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0892 -1.3366 -0.0611 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6532 0.3089 0.4668 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6270 -0.3406 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5839 -0.0565 -1.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0035 0.7238 -0.5563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9961 1.9817 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6909 1.1996 1.5361 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9673 -0.9649 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5739 -1.7514 0.5672 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9576 0.3544 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9234 -2.2303 -1.4794 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6576 -2.9262 -0.0245 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3290 -1.4466 -0.7311 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5920 3.1850 1.4277 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6746 -2.6781 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 28 1 0 0 0 0
2 11 1 0 0 0 0
2 14 1 0 0 0 0
3 13 1 0 0 0 0
3 32 1 0 0 0 0
4 11 2 0 0 0 0
5 13 2 0 0 0 0
6 16 1 0 0 0 0
6 33 1 0 0 0 0
7 16 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
9 11 1 0 0 0 0
9 18 1 0 0 0 0
9 19 1 0 0 0 0
10 16 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 22 1 0 0 0 0
12 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 17 1 0 0 0 0
15 26 1 0 0 0 0
15 27 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-(2-butoxy-2-oxoethyl)-2-hydroxybutanedioic acid
4.2 InChl
InChI=1S/C10H16O7/c1-2-3-4-17-8(13)6-10(16,9(14)15)5-7(11)12/h16H,2-6H2,1H3,(H,11,12)(H,14,15)/t10-/m1/s1
4.3 InChlKey
TWUZWTIVCCRAAD-SNVBAGLBSA-N
4.4 Canonical SMILES
CCCCOC(=O)C[C@](CC(=O)O)(C(=O)O)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
