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
0.0000 -1.3135 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1423 0.6841 0.3622 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1422 0.6842 -0.3620 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 -0.0776 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4689 0.1591 0.1265 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4689 0.1591 -0.1264 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9717 2.0071 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9719 2.0070 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6493 -0.6902 -0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6495 -0.6897 0.9339 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4750 0.5380 0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4748 0.5377 -0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9286 -1.1971 -1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9290 -1.1966 1.1611 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7545 0.0310 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7542 0.0306 -0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9813 -0.8366 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9812 -0.8365 0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3692 2.7862 0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0598 2.2076 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5133 2.0447 1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0597 2.2075 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5133 2.0441 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3695 2.7861 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8600 -0.9607 -1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8605 -0.9599 1.6276 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3432 1.1925 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3428 1.1917 -1.8289 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1074 -1.8662 -1.9978 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1080 -1.8653 1.9981 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5739 0.3082 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5735 0.3074 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9777 -1.2304 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9777 -1.2304 0.4969 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 2 0 0 0 0
5 11 1 0 0 0 0
6 10 2 0 0 0 0
6 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 22 1 0 0 0 0
8 23 1 0 0 0 0
8 24 1 0 0 0 0
9 13 1 0 0 0 0
9 25 1 0 0 0 0
10 14 1 0 0 0 0
10 26 1 0 0 0 0
11 15 2 0 0 0 0
11 27 1 0 0 0 0
12 16 2 0 0 0 0
12 28 1 0 0 0 0
13 17 2 0 0 0 0
13 29 1 0 0 0 0
14 18 2 0 0 0 0
14 30 1 0 0 0 0
15 17 1 0 0 0 0
15 31 1 0 0 0 0
16 18 1 0 0 0 0
16 32 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
1,3-dimethyl-1,3-diphenylurea
4.2 InChl
InChI=1S/C15H16N2O/c1-16(13-9-5-3-6-10-13)15(18)17(2)14-11-7-4-8-12-14/h3-12H,1-2H3
4.3 InChlKey
ADCBKYIHQQCFHE-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C1=CC=CC=C1)C(=O)N(C)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
