3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 33 0 0 0 0 0 0 0999 V2000
-2.3128 1.6482 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6544 -0.5833 0.0029 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9377 -0.0006 -0.0031 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0023 -0.1100 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5160 -0.2345 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5332 0.6093 1.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5345 0.5871 -1.2649 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9217 -1.4963 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 0.9112 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2423 -0.4650 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5316 -1.6124 0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3303 0.7949 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5966 0.4484 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0643 0.9239 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2817 -1.4209 -0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4424 -1.1167 0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2092 1.6548 1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6284 0.5991 1.2695 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1810 0.1131 2.1672 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1833 0.0749 -2.1676 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6298 0.5767 -1.2770 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2105 1.6318 -1.3244 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5266 -2.3992 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1636 1.9033 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0787 -2.5999 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2044 1.7317 -0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9834 -1.5425 0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6642 0.7342 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6697 0.7567 -0.8835 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7243 1.9623 0.0239 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3679 -1.5509 -0.0410 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8908 -1.8947 0.8908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8495 -1.8935 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 10 1 0 0 0 0
2 13 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 14 1 0 0 0 0
3 15 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 7 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
7 20 1 0 0 0 0
7 21 1 0 0 0 0
7 22 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
9 12 2 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
10 12 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,1-dimethyl-3-(4-propan-2-ylphenyl)urea
4.2 InChl
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
4.3 InChlKey
PUIYMUZLKQOUOZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)NC(=O)N(C)C
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
