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
-1.5530 -1.2553 0.0031 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6540 -1.5872 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1635 -1.2652 -0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5059 0.4430 -0.0131 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8813 0.3750 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4471 0.2253 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9232 0.0200 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8688 1.0106 -1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8608 1.0219 1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2554 -1.0921 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9206 0.8827 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1913 0.0228 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6692 -0.3545 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1815 -0.2831 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9091 1.8361 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9522 1.1743 -1.2817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3863 1.9942 -1.2962 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5885 0.4715 -2.1696 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3781 2.0059 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9440 1.1858 1.2904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5745 0.4911 2.1758 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0227 -1.6944 0.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3346 -0.9007 0.0152 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0286 -1.7023 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9444 1.9621 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6082 1.4520 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7447 0.0161 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0750 -1.3706 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7172 0.0278 0.9292 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9408 2.2002 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4057 2.2093 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3980 2.2050 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 7 1 0 0 0 0
2 13 2 0 0 0 0
3 12 2 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
4 26 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
5 15 1 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 10 1 0 0 0 0
7 11 2 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
8 18 1 0 0 0 0
9 19 1 0 0 0 0
9 20 1 0 0 0 0
9 21 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 12 1 0 0 0 0
11 25 1 0 0 0 0
14 27 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
15 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(5-tert-butyl-1,2-oxazol-3-yl)-1,1-dimethylurea
4.2 InChl
InChI=1S/C10H17N3O2/c1-10(2,3)7-6-8(12-15-7)11-9(14)13(4)5/h6H,1-5H3,(H,11,12,14)
4.3 InChlKey
JLLJHQLUZAKJFH-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)(C)C1=CC(=NO1)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
