3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 49 0 0 0 0 0 0 0999 V2000
3.5096 1.0047 -0.4380 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2436 2.3433 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.5388 2.2660 -0.2253 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7499 -0.1931 0.2422 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1819 -2.4543 -0.2644 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7639 0.2860 0.8901 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9604 -4.3542 -0.0469 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3014 -0.1019 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5838 -1.3943 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6524 -0.0055 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4785 -0.0093 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2523 1.0754 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5515 2.2884 -0.4595 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4785 3.4714 -0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8748 3.4556 0.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8563 2.1978 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5192 0.9240 -0.1861 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3383 -1.4190 -0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4762 -2.5689 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 -3.4972 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0385 -3.3150 -0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7603 -1.6631 0.2746 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1771 -1.3336 -1.4070 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2771 -2.2432 -0.3565 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1471 0.9436 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5242 -0.0254 -1.7982 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3209 -0.8245 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7449 1.0106 1.8118 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5969 -0.2943 2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2813 -0.6780 1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5040 2.1990 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1121 3.1817 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0392 4.3935 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5389 3.4121 -1.5011 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4371 3.0681 -0.0230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7991 2.1879 1.3966 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4349 4.3322 -0.1602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8131 3.4694 1.2779 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5601 0.9253 -1.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5364 0.8557 0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3469 -1.5082 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3964 -1.4355 -1.2641 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9299 -3.5232 0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3828 -2.5262 1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2252 -3.4570 1.2650 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7516 -4.4667 -0.1071 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4412 -2.3289 -0.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0643 -3.3348 -1.5717 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8503 -4.2407 -0.5306 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6015 -5.2684 -0.3193 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 19 1 0 0 0 0
5 20 1 0 0 0 0
6 12 2 0 0 0 0
7 21 1 0 0 0 0
7 49 1 0 0 0 0
7 50 1 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 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 28 1 0 0 0 0
11 29 1 0 0 0 0
11 30 1 0 0 0 0
12 13 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 15 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
15 37 1 0 0 0 0
15 38 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 39 1 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 47 1 0 0 0 0
21 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetate
4.2 InChl
InChI=1S/C14H29NO6/c1-14(2,3)21-13(16)12-20-11-10-19-9-8-18-7-6-17-5-4-15/h4-12,15H2,1-3H3
4.3 InChlKey
WPWIGTOQNITKON-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)COCCOCCOCCOCCN
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
