3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 31 0 0 0 0 0 0 0999 V2000
4.2407 0.4288 0.0321 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2572 -0.4208 0.0563 O 0 0 0 0 0 0 0 0 0 0 0 0
3.2186 -1.6371 -0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1678 1.6099 -0.0796 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6347 -0.4471 -0.1640 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6416 0.4034 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9027 0.4071 -0.1439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9075 -0.4480 -0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1705 -0.4146 -0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1627 0.3861 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5178 -0.2070 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5164 0.2554 0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5910 0.8564 0.2436 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6226 -0.7723 0.2346 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6286 -1.1081 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6440 -1.0988 -1.0465 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6242 1.0830 0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 1.0360 -1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9487 1.0175 -1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8780 1.0713 0.7277 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9650 -1.0786 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8801 -1.0915 0.7715 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5348 -0.8333 1.0454 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6949 -0.8320 -0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5314 0.9093 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6582 0.8580 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5827 0.4042 0.3323 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5746 1.5023 -0.6405 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4173 1.5010 1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6018 -0.2886 0.2902 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6093 -1.4453 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4846 -1.3949 1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 9 2 0 0 0 0
4 10 2 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 9 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 10 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
11 13 1 0 0 0 0
11 23 1 0 0 0 0
11 24 1 0 0 0 0
12 14 1 0 0 0 0
12 25 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
diethyl hexanedioate
4.2 InChl
InChI=1S/C10H18O4/c1-3-13-9(11)7-5-6-8-10(12)14-4-2/h3-8H2,1-2H3
4.3 InChlKey
VIZORQUEIQEFRT-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)CCCCC(=O)OCC
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
