3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 41 0 0 0 0 0 0 0999 V2000
3.1851 -0.0030 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1886 1.1405 -0.3640 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1863 -1.1428 0.3641 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9492 -0.0019 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7303 2.0969 -1.3380 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7256 -2.1003 1.3384 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1146 1.3615 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1174 -1.3612 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5304 3.1885 -0.6577 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5233 -3.1939 0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3412 0.8926 1.4898 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3427 -0.8924 -1.4901 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0535 2.0283 -0.5202 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0577 -2.0258 0.5203 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5981 1.1060 2.0559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6000 -1.1033 -2.0562 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3103 2.2418 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3149 -2.2368 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5825 1.7806 1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5860 -1.7755 -1.3342 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4125 1.5394 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9754 2.5217 -1.9989 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -1.5441 1.9928 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9697 -2.5231 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8956 3.7826 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3456 2.7733 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9669 3.8616 -1.4021 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8872 -3.7868 -0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3395 -2.7808 0.0573 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9583 -3.8677 1.4033 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4206 0.4410 2.1167 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4200 -0.4425 -2.1170 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9103 2.3740 -1.5353 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9154 -2.3713 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8047 0.7631 3.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8057 -0.7602 -3.0659 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0804 2.7594 -0.5186 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0862 -2.7525 0.5187 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5606 1.9482 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5643 -1.9411 -1.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 2 0 0 0 0
2 4 1 0 0 0 0
2 5 1 0 0 0 0
2 7 1 0 0 0 0
3 4 1 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 10 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
7 11 2 0 0 0 0
7 13 1 0 0 0 0
8 12 2 0 0 0 0
8 14 1 0 0 0 0
9 25 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 28 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 15 1 0 0 0 0
11 31 1 0 0 0 0
12 16 1 0 0 0 0
12 32 1 0 0 0 0
13 17 2 0 0 0 0
13 33 1 0 0 0 0
14 18 2 0 0 0 0
14 34 1 0 0 0 0
15 19 2 0 0 0 0
15 35 1 0 0 0 0
16 20 2 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
18 20 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
20 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-diethyl-1,3-diphenylurea
4.2 InChl
InChI=1S/C17H20N2O/c1-3-18(15-11-7-5-8-12-15)17(20)19(4-2)16-13-9-6-10-14-16/h5-14H,3-4H2,1-2H3
4.3 InChlKey
PZIMIYVOZBTARW-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(C1=CC=CC=C1)C(=O)N(CC)C2=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
