3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 37 0 0 0 0 0 0 0999 V2000
1.7928 -0.1982 0.6660 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2165 1.9582 0.3155 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4815 0.3380 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7027 0.3150 -1.3934 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4956 -1.8358 -1.3963 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8111 -1.5896 0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9373 -1.8049 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2505 -2.3572 1.5271 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 -2.0043 0.0561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1759 2.0727 0.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2705 0.6425 -0.2958 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8592 2.7011 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4748 2.5080 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5787 1.6619 0.5551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4814 -0.5075 0.5953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3271 -1.9000 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0117 -1.2642 -0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3956 -1.4881 -1.8431 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7064 -2.8695 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2307 -2.0266 1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8473 -2.1661 2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2318 -3.4369 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3488 -3.0969 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6412 -1.6887 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9323 -1.6009 0.8184 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2836 2.0866 1.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0251 2.6292 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8172 3.7372 0.1105 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7742 2.6963 -1.3371 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5513 3.5380 0.3157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5626 2.5022 -1.1421 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4655 1.6313 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5561 2.0876 0.3029 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4681 -0.1059 0.3372 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3783 -0.5465 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3254 -2.2931 0.2151 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0768 -2.5795 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3867 -2.7399 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 11 1 0 0 0 0
2 12 1 0 0 0 0
2 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 11 2 0 0 0 0
5 16 1 0 0 0 0
5 38 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
8 20 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
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 26 1 0 0 0 0
10 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 14 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 16 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[2-(2-hydroxyethoxy)ethoxy]propanoate
4.2 InChl
InChI=1S/C11H22O5/c1-11(2,3)16-10(13)4-6-14-8-9-15-7-5-12/h12H,4-9H2,1-3H3
4.3 InChlKey
OKOWESVURLUVMD-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCOCCO
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
