3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
4.7926 -0.8910 1.1262 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5244 -0.0726 -0.5390 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8701 1.7991 -0.0549 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1088 -1.7959 -0.2054 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.9402 1.0880 0.3664 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4478 -1.2907 0.2692 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4105 0.7622 -0.0051 C 0 0 1 0 0 0 0 0 0 0 0 0
2.8999 -0.1862 -1.1122 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6338 -0.9673 -0.7633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7389 0.0438 1.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6430 1.5166 -0.5192 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8040 -0.4869 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8031 0.4349 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1005 0.0169 0.1970 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 2.1430 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3988 -2.1142 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6367 1.5093 0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6883 -0.9050 -1.3695 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7109 0.4020 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7950 -1.6049 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3975 -1.6311 -1.6037 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0627 0.7721 2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8669 -0.4796 1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3911 2.1074 -1.4065 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4536 0.8324 -0.7913 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0215 2.2071 0.2421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6765 0.9278 -0.6060 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1038 2.4405 -0.2111 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9620 -1.3043 1.9898 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4851 3.1747 0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6182 -3.1756 0.1030 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 29 1 0 0 0 0
2 9 1 0 0 0 0
2 12 1 0 0 0 0
2 27 1 0 0 0 0
3 13 1 0 0 0 0
3 15 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 14 1 0 0 0 0
5 15 2 0 0 0 0
6 14 1 0 0 0 0
6 16 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 11 1 0 0 0 0
7 17 1 0 0 0 0
8 9 1 0 0 0 0
8 18 1 0 0 0 0
8 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
11 24 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 13 1 0 0 0 0
13 14 2 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-methyl-4-(7H-purin-6-ylamino)butan-1-ol
4.2 InChl
InChI=1S/C10H15N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h5-7,16H,2-4H2,1H3,(H2,11,12,13,14,15)
4.3 InChlKey
XXFACTAYGKKOQB-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(CCNC1=NC=NC2=C1NC=N2)CO
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
