3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 30 0 1 0 0 0 0 0999 V2000
3.2152 -1.3586 -0.1068 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0584 -0.3004 -0.3898 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.9556 1.3547 1.2106 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0388 2.6011 -0.3816 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9828 0.4492 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2910 0.8455 -0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8125 -1.0736 0.1103 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2125 1.1545 -0.4825 C 0 0 1 0 0 0 0 0 0 0 0 0
3.4601 0.0420 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0644 -1.7699 0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4947 0.7785 0.2336 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2884 -0.7669 0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7776 -1.9561 -0.6246 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0550 0.7406 1.2110 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5036 1.9130 -0.4189 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2048 0.6451 -1.6170 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6317 -1.3921 -0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0368 -1.4009 0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3071 0.9015 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3706 0.2711 -0.5474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6499 0.2892 1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2215 -1.5659 1.6960 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 -2.8535 0.5129 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0259 2.8807 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8534 3.0766 -0.7674 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1223 -1.0639 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0339 0.0352 0.1387 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7179 -2.3397 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9309 -1.6792 -1.6729 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0335 -2.7594 -0.6137 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 11 2 0 0 0 0
4 8 1 0 0 0 0
4 24 1 0 0 0 0
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
5 8 1 0 0 0 0
5 14 1 0 0 0 0
6 9 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 10 1 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
8 11 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
12 13 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
13 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl 2-amino-2-(oxan-4-yl)acetate
4.2 InChl
InChI=1S/C9H17NO3/c1-2-13-9(11)8(10)7-3-5-12-6-4-7/h7-8H,2-6,10H2,1H3
4.3 InChlKey
UDQUOJITDLECBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)C(C1CCOCC1)N
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
