3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
30 31 0 0 0 0 0 0 0999 V2000
-3.9714 0.0468 -0.2360 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4255 -0.2076 0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6244 -1.2585 0.2517 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5918 0.0684 -0.0959 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5007 2.4760 -0.3524 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6363 -2.2928 0.1600 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1965 0.1557 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3505 -0.9312 -0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3217 1.3240 0.1334 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2046 -1.3715 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 0.8481 1.0239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0815 -0.1536 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5489 1.1960 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8877 1.2635 -0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9954 -1.1633 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7232 -0.2646 0.5473 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9597 0.5112 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9418 -0.5454 -1.9213 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9801 -1.7924 -1.2281 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9327 2.0558 0.6733 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9123 1.8316 -0.7489 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5915 -2.0985 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5971 -1.8826 0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5902 0.4336 1.9524 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5667 1.7006 1.3365 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0693 2.0819 -0.0888 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9544 3.3273 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5068 2.5047 -0.4577 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9564 -3.0461 0.3126 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2687 0.1757 0.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 30 1 0 0 0 0
2 10 1 0 0 0 0
2 11 1 0 0 0 0
2 12 1 0 0 0 0
3 12 2 0 0 0 0
3 15 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 14 1 0 0 0 0
5 27 1 0 0 0 0
5 28 1 0 0 0 0
6 15 2 0 0 0 0
6 29 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 10 1 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 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
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
13 26 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-hydroxy-2-imino-6-piperidin-1-ylpyrimidin-4-amine
4.2 InChl
InChI=1S/C9H15N5O/c10-7-6-8(12-9(11)14(7)15)13-4-2-1-3-5-13/h6,11,15H,1-5,10H2
4.3 InChlKey
ZIMGGGWCDYVHOY-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCN(CC1)C2=NC(=N)N(C(=C2)N)O
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
