3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
40 40 0 1 0 0 0 0 0999 V2000
1.1757 0.9716 3.0500 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8124 -2.6739 0.4684 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5670 -0.2687 0.5535 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3205 0.8709 -0.2395 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3430 -0.3509 -0.7130 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2352 1.9703 -1.0349 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3609 0.9443 0.6273 C 0 0 2 0 0 0 0 0 0 0 0 0
2.8464 0.5523 0.5889 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3348 0.1787 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9385 1.7299 1.8710 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8096 -0.2261 -0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7464 -0.2942 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3113 -0.5623 -2.1909 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3968 -1.5109 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7068 -1.4784 -0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6016 0.7711 -0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6058 -3.8619 0.3912 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5757 3.2383 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1648 1.5769 -0.2486 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4439 1.4036 0.9402 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0433 -0.2751 1.2827 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7350 -0.6498 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1944 1.0307 -1.4891 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1227 1.9965 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5174 2.6570 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4153 0.5898 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9494 -1.0955 -0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8801 -1.0632 1.1029 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7463 -1.3957 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2164 0.2988 -2.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3667 -0.8499 -2.1551 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9041 1.5228 3.8036 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3445 -2.3513 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1989 1.9033 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9768 -4.6938 0.7239 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4645 -3.8131 1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9065 -4.0746 -0.6402 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2532 3.5012 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2611 4.0192 -1.3575 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7052 3.2442 -1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 32 1 0 0 0 0
2 14 1 0 0 0 0
2 17 1 0 0 0 0
3 7 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 12 2 0 0 0 0
4 16 1 0 0 0 0
5 15 1 0 0 0 0
5 16 2 0 0 0 0
6 16 1 0 0 0 0
6 18 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 19 1 0 0 0 0
8 9 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 11 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 13 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 14 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 15 2 0 0 0 0
15 33 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
18 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R)-2-[[5-methoxy-2-(methylamino)pyrimidin-4-yl]amino]hexan-1-ol
4.2 InChl
InChI=1S/C12H22N4O2/c1-4-5-6-9(8-17)15-11-10(18-3)7-14-12(13-2)16-11/h7,9,17H,4-6,8H2,1-3H3,(H2,13,14,15,16)/t9-/m1/s1
4.3 InChlKey
MRKKUGDWODATMF-SECBINFHSA-N
4.4 Canonical SMILES
CCCCC(CO)NC1=NC(=NC=C1OC)NC
4.5 lsomeric SMILES
CCCC[C@H](CO)NC1=NC(=NC=C1OC)NC
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
