3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 40 0 0 0 0 0 0 0999 V2000
5.2558 0.6821 -0.0332 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7594 -0.0208 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.8220 0.6050 -0.0011 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.3737 -0.1582 -0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1091 -1.3183 0.0746 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.9041 0.4444 0.0400 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7363 -1.5088 -0.0552 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4975 -0.0232 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5475 -0.9513 -1.2277 C 0 0 0 0 0 0 0 0 0 0 0 0
7.6166 1.0134 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5845 -0.8210 1.2856 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1335 -0.0964 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9169 0.7907 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5671 0.7573 -0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6309 -0.1726 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9805 -0.2174 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2139 0.6651 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5635 0.6181 0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7630 -0.2881 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9464 -1.8588 -1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2079 -0.4338 -2.1325 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5738 -1.2953 -1.4036 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5535 1.7107 0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5287 1.6190 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6068 0.5463 -0.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2847 -0.2067 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9687 -1.7235 1.3068 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6130 -1.1596 1.4586 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9340 1.3813 -0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9373 1.4409 0.8705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5331 1.4198 0.8673 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5443 1.3875 -0.9034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6024 -0.8253 -0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6002 -0.8129 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9866 -0.8699 -0.8755 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9843 -0.8596 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2046 1.3174 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2148 1.3073 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5988 1.2578 -0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5935 1.2209 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.7041 -0.1233 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 13 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 16 1 0 0 0 0
4 17 1 0 0 0 0
4 18 1 0 0 0 0
5 12 2 0 0 0 0
6 19 1 0 0 0 0
6 41 1 0 0 0 0
7 19 2 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 15 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 17 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[2-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethoxy]ethoxy]acetic acid
4.2 InChl
InChI=1S/C12H22O7/c1-12(2,3)19-11(15)9-18-7-5-16-4-6-17-8-10(13)14/h4-9H2,1-3H3,(H,13,14)
4.3 InChlKey
WYKFNBVLFMLHMP-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)COCCOCCOCC(=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
