3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 42 0 0 0 0 0 0 0999 V2000
1.7565 -2.3224 -0.0621 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3758 -0.7335 1.1691 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6617 1.2802 0.5660 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1774 1.0899 -1.6710 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1475 -0.7457 -0.2524 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2720 -1.9055 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7788 -1.7521 -1.2211 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4806 -1.9270 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1082 -1.1246 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1235 -1.7219 1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4437 -1.7351 -0.7763 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1752 -1.3193 1.8834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7424 -1.3325 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9381 0.2767 0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3153 0.5881 -0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1855 1.4001 0.1162 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2383 0.1361 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8695 2.6867 0.3953 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7523 2.4179 -0.6509 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8050 1.1539 -0.8109 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0619 2.2948 -1.1145 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2437 3.2955 1.7299 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0313 -2.6640 -2.0732 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8552 -0.9388 -1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2356 -2.6886 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1985 -1.4855 -2.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8473 -1.8718 2.3681 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2095 -1.9195 -1.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4544 -1.1587 2.9211 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4566 -1.2177 -1.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2827 -1.0342 0.7118 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1724 1.5307 0.4853 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8176 -0.7514 0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9485 3.1489 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6775 2.8512 -0.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1758 3.3087 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8248 1.0582 -1.1718 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5037 3.0878 -1.7107 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4101 4.3722 1.6358 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 3.1230 2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 2.8302 2.1243 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 8 1 0 0 0 0
2 9 1 0 0 0 0
2 14 1 0 0 0 0
3 15 1 0 0 0 0
3 18 1 0 0 0 0
4 15 2 0 0 0 0
5 7 1 0 0 0 0
5 15 1 0 0 0 0
5 31 1 0 0 0 0
6 7 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 25 1 0 0 0 0
7 26 1 0 0 0 0
8 10 2 0 0 0 0
8 11 1 0 0 0 0
9 12 2 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 13 2 0 0 0 0
11 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
16 19 1 0 0 0 0
16 32 1 0 0 0 0
17 20 2 0 0 0 0
17 33 1 0 0 0 0
18 22 1 0 0 0 0
18 34 1 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate
4.2 InChl
InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19)
4.3 InChlKey
HJUFTIJOISQSKQ-UHFFFAOYSA-N
4.4 Canonical SMILES
CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2
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
