3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 45 0 0 0 0 0 0 0999 V2000
2.4364 0.7942 -0.6021 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7629 -1.9666 0.2550 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9438 -1.9438 -0.4537 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3057 -0.4845 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7258 1.4087 1.6050 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2951 2.1578 1.5032 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6554 1.9712 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 1.9288 0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2305 1.9627 -2.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5193 3.1946 -0.5291 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6942 -0.6420 0.7760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9091 0.6421 0.6682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8035 -1.7929 1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8990 -3.0356 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1997 -3.1557 -0.4230 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9906 -1.9999 -1.4126 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7453 -0.6845 -1.3988 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0084 0.7479 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5792 0.8975 1.3719 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3187 2.6574 -0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6386 2.1686 1.1285 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0348 0.9370 0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6245 2.8383 -2.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1066 1.9438 -2.9567 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6505 1.0613 -2.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5177 3.0887 -0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6563 3.4021 0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0621 4.0985 -0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1551 -0.8504 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5114 -0.4888 1.4889 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3645 -1.5780 2.1899 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3978 -2.7109 1.2789 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4577 -2.8216 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4663 -3.9712 0.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8602 -3.9927 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2425 -3.3254 -1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6700 -2.8189 -1.1497 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -2.1792 -2.4099 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5415 -0.7030 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0559 0.1389 -1.6194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8157 0.7553 -0.7718 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3208 1.5742 -0.2479 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2490 0.0591 1.5947 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7702 0.8530 2.1096 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0685 2.1851 0.8400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7124 2.2152 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 45 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 10 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 26 1 0 0 0 0
10 27 1 0 0 0 0
10 28 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 29 1 0 0 0 0
11 30 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 35 1 0 0 0 0
15 36 1 0 0 0 0
16 17 1 0 0 0 0
16 37 1 0 0 0 0
16 38 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
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl 3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoate
4.2 InChl
InChI=1S/C13H27NO5/c1-13(2,3)19-12(15)4-6-16-8-10-18-11-9-17-7-5-14/h4-11,14H2,1-3H3
4.3 InChlKey
CWFSAZJIJBTKRC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)OC(=O)CCOCCOCCOCCN
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
