3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 32 0 0 0 0 0 0 0999 V2000
-2.8860 1.9860 -0.9874 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6085 -1.9509 -0.7534 O 0 0 0 0 0 0 0 0 0 0 0 0
4.6518 -0.3079 0.1216 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.0529 -0.5420 0.3813 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8674 0.1677 -0.1410 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2981 0.7466 1.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8092 -0.8618 -0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8415 1.7672 0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5429 0.0466 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1711 -1.4766 0.3884 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3173 1.1917 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1130 -1.2147 -0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2975 -0.1911 0.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7055 1.0720 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5011 -1.3345 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4056 0.9017 0.1887 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 1.1143 1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0202 0.5949 1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0310 2.7184 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7721 1.4215 -0.4185 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2078 1.1233 -0.1042 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0298 -1.0135 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4251 -1.7165 1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9160 -2.4007 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8648 2.1796 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5470 -2.1368 -0.0970 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2638 2.0007 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9572 -2.3209 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2639 2.6480 -1.5912 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4630 0.6214 0.2357 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1831 1.4644 1.1016 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2754 1.5075 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 29 1 0 0 0 0
2 7 2 0 0 0 0
3 13 1 0 0 0 0
3 16 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 10 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
6 8 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
9 11 2 0 0 0 0
9 12 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
11 14 1 0 0 0 0
11 25 1 0 0 0 0
12 15 2 0 0 0 0
12 26 1 0 0 0 0
13 14 2 0 0 0 0
13 15 1 0 0 0 0
14 27 1 0 0 0 0
15 28 1 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(2-hydroxyethyl)-3-(4-methoxyphenyl)-1-methylurea
4.2 InChl
InChI=1S/C11H16N2O3/c1-13(7-8-14)11(15)12-9-3-5-10(16-2)6-4-9/h3-6,14H,7-8H2,1-2H3,(H,12,15)
4.3 InChlKey
QDNJSOXCVIAYQA-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CCO)C(=O)NC1=CC=C(C=C1)OC
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
