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
-0.1820 -2.0680 0.1756 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2673 -0.7850 -0.2538 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.4470 -0.5047 -0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8006 2.9858 -0.8214 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6348 1.9155 1.1770 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4508 2.5613 0.1183 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9553 -2.7856 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3910 -2.6521 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2107 -2.1171 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5634 -1.8461 0.2367 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4172 -0.1003 0.2270 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5343 0.2939 0.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4281 1.3135 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3477 1.7091 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2022 2.0799 0.1049 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9101 -3.8225 0.0626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9606 -2.7724 -1.3843 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3946 -2.6358 -1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4649 -3.6885 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0956 -2.6733 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1833 -2.0917 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5505 -1.8467 1.3328 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5041 -2.2835 -0.1155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4030 -0.0818 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3206 -0.6266 -0.1021 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4748 -0.1277 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5618 0.2949 1.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3155 1.8597 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4299 1.2659 -1.4221 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3973 2.1191 0.0606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2846 1.6959 -1.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2810 3.5149 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4884 2.6009 1.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0064 3.4815 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 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 10 1 0 0 0 0
3 12 1 0 0 0 0
4 15 1 0 0 0 0
4 34 1 0 0 0 0
5 15 2 0 0 0 0
6 14 1 0 0 0 0
6 32 1 0 0 0 0
6 33 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 13 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 14 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 15 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoic acid
4.2 InChl
InChI=1S/C9H19NO5/c10-2-4-14-6-8-15-7-5-13-3-1-9(11)12/h1-8,10H2,(H,11,12)
4.3 InChlKey
XUQZKSCQPMNDEY-UHFFFAOYSA-N
4.4 Canonical SMILES
C(COCCOCCOCCN)C(=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
