3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
29 29 0 0 0 0 0 0 0999 V2000
2.4951 -0.0177 -0.1563 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0202 -1.7432 -0.0485 O 0 0 0 0 0 0 0 0 0 0 0 0
0.2324 0.4743 -0.1525 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6136 1.8913 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 0.1091 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7993 2.5021 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2226 -0.5336 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5058 -1.0294 0.5934 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0753 0.9223 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8541 -1.3813 0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4237 0.5705 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8130 -0.5814 0.0342 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5694 -0.9641 -0.0959 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8862 -0.2188 -0.1421 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5590 1.9744 -0.7943 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0897 2.4897 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1347 2.4745 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5584 1.9620 1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1160 3.5462 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8187 -1.6386 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8289 1.8001 -1.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1603 -2.2672 1.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1704 1.1875 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4999 -1.5350 0.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5011 -1.6479 -0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8630 -0.8541 0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7303 -0.9126 -0.0973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9622 0.3723 -1.0607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9606 0.4836 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 13 1 0 0 0 0
2 7 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
4 6 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 8 2 0 0 0 0
5 9 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
6 19 1 0 0 0 0
8 10 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 21 1 0 0 0 0
10 12 2 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 26 1 0 0 0 0
13 14 1 0 0 0 0
13 24 1 0 0 0 0
13 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
ethyl N-ethyl-N-phenylcarbamate
4.2 InChl
InChI=1S/C11H15NO2/c1-3-12(11(13)14-4-2)10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3
4.3 InChlKey
XEFYPTRGVWLMHB-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1=CC=CC=C1)C(=O)OCC
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
