3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 0 0 0 0 0 0999 V2000
-0.0050 -1.1954 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1539 0.8397 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1515 0.8429 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7719 -0.8849 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7679 -0.8831 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4951 0.4385 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5067 0.4362 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1197 -0.3080 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1163 -0.3085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4601 1.4328 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4582 1.4339 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7951 1.0441 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7929 1.0439 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0056 0.0315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0806 -1.2245 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0762 -1.2239 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5377 -0.7567 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5338 -0.7584 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2019 2.4868 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1982 2.4870 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5734 1.8023 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5718 1.8014 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9956 1.8443 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9945 1.8477 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2699 -2.2935 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2645 -2.2931 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1776 -0.0437 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6475 -1.7232 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8999 -0.8547 -1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8962 -0.8562 1.0305 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1743 -0.0463 -0.5290 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6425 -1.7253 -0.5006 H 0 0 0 0 0 0 0 0 0 0 0 0
1 14 2 0 0 0 0
2 6 1 0 0 0 0
2 14 1 0 0 0 0
2 23 1 0 0 0 0
3 7 1 0 0 0 0
3 14 1 0 0 0 0
3 24 1 0 0 0 0
4 6 2 0 0 0 0
4 15 1 0 0 0 0
5 7 2 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
7 11 1 0 0 0 0
8 12 1 0 0 0 0
8 15 2 0 0 0 0
8 17 1 0 0 0 0
9 13 1 0 0 0 0
9 16 2 0 0 0 0
9 18 1 0 0 0 0
10 12 2 0 0 0 0
10 19 1 0 0 0 0
11 13 2 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
13 22 1 0 0 0 0
15 25 1 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1,3-bis(5-methylpyridin-2-yl)urea
4.2 InChl
InChI=1S/C13H14N4O/c1-9-3-5-11(14-7-9)16-13(18)17-12-6-4-10(2)8-15-12/h3-8H,1-2H3,(H2,14,15,16,17,18)
4.3 InChlKey
UVINHCNJBKPUSO-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CN=C(C=C1)NC(=O)NC2=NC=C(C=C2)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
