3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
34 35 0 0 0 0 0 0 0999 V2000
0.7205 -1.1809 -0.1301 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3510 0.9004 -0.0329 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9556 0.7978 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4076 -0.1084 -0.2317 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8533 -0.4679 -0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7033 0.5638 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0256 1.2295 -0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4376 -1.1104 -0.2626 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6735 1.5656 -0.0684 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0853 -0.7743 -0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4634 -0.6972 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2906 0.3294 0.0513 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7755 0.0420 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3282 1.2425 0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5324 -1.0323 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6444 0.7811 0.1585 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8486 -1.4937 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9047 -0.5870 0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4107 0.3230 -0.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9852 -1.3701 -0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7719 2.0192 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7238 -2.1564 -0.3364 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3901 2.6124 0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -1.6066 -0.2253 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9569 -1.5132 1.6035 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5223 -0.9582 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3881 0.2021 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1514 1.8951 0.0367 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8466 1.8070 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1365 2.3102 0.2051 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7742 -1.7973 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4667 1.4869 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0530 -2.5589 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9295 -0.9464 0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 6 1 0 0 0 0
2 13 1 0 0 0 0
2 28 1 0 0 0 0
3 12 1 0 0 0 0
3 13 1 0 0 0 0
3 29 1 0 0 0 0
4 5 1 0 0 0 0
4 7 2 0 0 0 0
4 8 1 0 0 0 0
5 11 1 0 0 0 0
5 19 1 0 0 0 0
5 20 1 0 0 0 0
6 9 2 0 0 0 0
6 10 1 0 0 0 0
7 9 1 0 0 0 0
7 21 1 0 0 0 0
8 10 2 0 0 0 0
8 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 2 0 0 0 0
12 15 1 0 0 0 0
14 16 1 0 0 0 0
14 30 1 0 0 0 0
15 17 2 0 0 0 0
15 31 1 0 0 0 0
16 18 2 0 0 0 0
16 32 1 0 0 0 0
17 18 1 0 0 0 0
17 33 1 0 0 0 0
18 34 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-(4-ethylphenyl)-3-phenylurea
4.2 InChl
InChI=1S/C15H16N2O/c1-2-12-8-10-14(11-9-12)17-15(18)16-13-6-4-3-5-7-13/h3-11H,2H2,1H3,(H2,16,17,18)
4.3 InChlKey
CPCZNJSFVOOZOG-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC1=CC=C(C=C1)NC(=O)NC2=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
