3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
3.3846 -2.4741 0.4831 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.3412 1.3969 -1.8317 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5350 0.8729 -0.5956 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2045 1.0110 0.6861 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0428 2.2228 0.2936 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0217 -1.2111 0.1826 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3226 -1.1196 -0.4788 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1777 -3.1749 -0.3896 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6488 0.2810 0.2111 C 0 0 2 0 0 0 0 0 0 0 0 0
2.1563 0.4852 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2214 0.6973 1.0647 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4654 0.1906 -1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9318 -0.9134 1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1684 0.1272 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2806 0.8996 0.0664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7787 2.2588 0.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4966 0.2668 -0.3644 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1209 -1.8170 -0.2109 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9757 1.1880 0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7882 -0.3592 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0560 1.3634 -0.7857 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1589 -0.1938 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5544 1.5398 1.6811 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5266 0.0412 -0.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1231 -0.6351 -1.7226 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0062 -1.0005 1.3333 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4377 -0.7768 2.1085 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2272 3.1503 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1244 -1.6670 -0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8758 1.2933 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3668 -3.7607 -0.2227 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0298 -3.6333 -0.6933 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
2 12 1 0 0 0 0
2 30 1 0 0 0 0
3 17 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 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 14 1 0 0 0 0
6 18 2 0 0 0 0
7 17 1 0 0 0 0
7 18 1 0 0 0 0
7 29 1 0 0 0 0
8 18 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 22 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
12 25 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 15 2 0 0 0 0
15 17 1 0 0 0 0
16 28 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-amino-9-[3-(chloromethyl)-4-hydroxybutyl]-1H-purin-6-one
4.2 InChl
InChI=1S/C10H14ClN5O2/c11-3-6(4-17)1-2-16-5-13-7-8(16)14-10(12)15-9(7)18/h5-6,17H,1-4H2,(H3,12,14,15,18)
4.3 InChlKey
KUNXFLMNYSWWKC-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=NC2=C(N1CCC(CO)CCl)N=C(NC2=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
