3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 33 0 0 0 0 0 0 0999 V2000
-2.7981 0.3050 0.0110 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7884 -0.2761 0.0178 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3306 0.5296 -0.0062 O 0 0 0 0 0 0 0 0 0 0 0 0
5.7045 -1.3276 0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1921 0.3463 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9475 -0.5295 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4693 -0.4887 -0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5986 -0.4572 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4120 0.4870 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7095 0.3881 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9369 0.5602 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1808 -0.3075 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5359 -0.1158 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6500 0.8862 -0.0331 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1698 1.0323 -0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1718 0.9823 0.8858 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9301 -1.1357 -0.9420 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9440 -1.1985 0.8399 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5012 -1.0934 -0.9466 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4777 -1.1826 0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5596 -1.0845 -0.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5616 -1.1220 0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4426 1.1419 -0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 1.1243 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7486 1.0749 -0.8204 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6124 -0.2302 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7242 0.9805 0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 1.2124 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9341 1.2028 -0.8749 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1923 -0.9377 0.9157 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1776 -0.9674 -0.8579 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5838 1.4887 -0.9425 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6099 0.3617 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5989 1.5214 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
4 13 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 17 1 0 0 0 0
6 18 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 9 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
11 12 1 0 0 0 0
11 28 1 0 0 0 0
11 29 1 0 0 0 0
12 30 1 0 0 0 0
12 31 1 0 0 0 0
13 14 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(2-butoxyethoxy)ethyl acetate
4.2 InChl
InChI=1S/C10H20O4/c1-3-4-5-12-6-7-13-8-9-14-10(2)11/h3-9H2,1-2H3
4.3 InChlKey
VXQBJTKSVGFQOL-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOCCOCCOC(=O)C
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
