3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 1 0 0 0 0 0999 V2000
1.0931 1.9444 -1.2228 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9964 -2.6335 -0.7358 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.2756 0.8810 -0.6571 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6167 1.3025 -0.1285 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5684 -0.3444 -0.9881 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1072 -1.8583 -0.1125 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2323 -0.7576 0.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8033 1.0489 0.7051 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.5414 0.4975 -0.3737 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9449 -0.7567 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6097 0.5012 0.3730 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7485 0.8118 -0.8968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2066 -1.6898 -0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9167 -0.1503 -1.5113 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9264 0.3045 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6910 2.7284 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5827 -3.1747 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7897 -0.2262 0.0996 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8771 0.1523 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9803 -1.0138 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 -0.8904 0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0948 1.4708 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4264 -0.6099 1.2803 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9861 1.7513 1.0195 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6518 0.7109 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9216 0.6679 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2432 -1.0429 -2.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9901 2.0352 0.5484 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5136 0.9900 1.8642 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5823 -0.5107 1.8888 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3106 3.1971 0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6987 3.1746 -0.2835 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1150 2.8931 -1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1842 -3.9402 0.1517 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4595 -3.4372 -0.3057 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8565 -3.1422 1.3534 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2039 -0.8617 -0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6558 -1.8823 1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6180 -0.3851 1.2609 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6056 -1.3615 -0.1997 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3835 -1.9233 -0.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5944 2.2936 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9474 -1.4195 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1639 2.7798 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5028 1.3560 -1.0076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3468 0.9295 2.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 13 2 0 0 0 0
3 18 1 0 0 0 0
3 45 1 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 17 1 0 0 0 0
7 10 1 0 0 0 0
7 11 2 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 28 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
14 19 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 18 1 0 0 0 0
15 29 1 0 0 0 0
15 30 1 0 0 0 0
16 31 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
17 36 1 0 0 0 0
18 20 1 0 0 0 0
18 37 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
20 40 1 0 0 0 0
21 23 1 0 0 0 0
21 41 1 0 0 0 0
22 24 2 0 0 0 0
22 42 1 0 0 0 0
23 25 2 0 0 0 0
23 43 1 0 0 0 0
24 25 1 0 0 0 0
24 44 1 0 0 0 0
25 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-benzyl-8-[[(2R)-2-hydroxypropyl]amino]-3,7-dimethylpurine-2,6-dione
4.2 InChl
InChI=1S/C17H21N5O3/c1-11(23)9-18-16-19-14-13(20(16)2)15(24)22(17(25)21(14)3)10-12-7-5-4-6-8-12/h4-8,11,23H,9-10H2,1-3H3,(H,18,19)/t11-/m1/s1
4.3 InChlKey
MMBOGZMKKJDFKV-LLVKDONJSA-N
4.4 Canonical SMILES
C[C@H](CNC1=NC2=C(N1C)C(=O)N(C(=O)N2C)CC3=CC=CC=C3)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
