3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
19 18 0 0 0 0 0 0 0999 V2000
-2.3834 -1.0296 -0.1266 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8089 0.2059 0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5847 0.4641 0.0868 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3080 -1.6388 -0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7623 1.2057 0.2404 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5345 -0.3733 -0.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0436 1.5827 -0.4223 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9787 -0.5210 0.4949 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9433 0.1044 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8413 2.2738 0.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0811 1.7243 -0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4038 1.8440 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4762 -1.0288 -0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6952 0.1573 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6911 -1.2679 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3952 1.4473 0.2566 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1993 -2.1334 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3831 2.1355 0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7726 1.1137 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 2 0 0 0 0
2 6 1 0 0 0 0
2 7 1 0 0 0 0
2 8 1 0 0 0 0
3 6 1 0 0 0 0
3 9 1 0 0 0 0
3 16 1 0 0 0 0
4 6 2 0 0 0 0
4 17 1 0 0 0 0
5 9 1 0 0 0 0
5 18 1 0 0 0 0
5 19 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 12 1 0 0 0 0
8 13 1 0 0 0 0
8 14 1 0 0 0 0
8 15 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(N,N-dimethylcarbamimidoyl)urea
4.2 InChl
InChI=1S/C4H10N4O/c1-8(2)3(5)7-4(6)9/h1-2H3,(H4,5,6,7,9)
4.3 InChlKey
LZEBBXWIHQNXLJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(C)C(=N)NC(=O)N
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