3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 47 0 1 0 0 0 0 0999 V2000
-0.2369 1.0471 -0.9127 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0050 1.5248 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0065 -3.1214 0.3144 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4706 4.2788 0.9329 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1466 -1.0312 -0.3009 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4438 -0.2367 -0.5735 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3076 -2.8962 0.2222 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7036 -2.3642 0.0400 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5178 1.7417 -0.2266 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1864 -0.7441 -0.4123 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5040 -0.5124 -0.4342 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3742 -2.0463 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8068 1.1042 -0.9654 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0320 0.0880 0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0886 -0.1246 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0182 -2.4110 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9680 2.0385 0.2353 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.4420 0.6767 0.7663 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3231 -1.2497 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5494 -4.2774 0.6202 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3620 3.4424 -0.2138 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6167 2.8404 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8913 2.2326 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1720 -1.3172 -0.7627 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5110 0.2404 -1.2302 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0635 1.4782 -1.6755 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7563 1.0215 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3218 0.8217 1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0599 -0.7066 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0535 2.0836 0.8385 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7539 1.0326 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1280 -0.1339 0.4888 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3956 -1.1192 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1321 -4.2831 1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1116 -4.7817 -0.1717 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3850 -4.8186 0.7884 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6095 3.8671 -0.8855 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3364 3.4362 -0.7133 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5648 2.5590 0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7883 3.2106 1.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7564 3.6821 -0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9576 2.9955 -1.1362 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2635 2.6650 0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5645 1.4207 -0.6498 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6420 0.7679 1.5638 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7212 5.1637 0.6169 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 17 1 0 0 0 0
2 45 1 0 0 0 0
3 16 2 0 0 0 0
4 21 1 0 0 0 0
4 46 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 10 1 0 0 0 0
6 13 1 0 0 0 0
6 19 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
7 20 1 0 0 0 0
8 12 1 0 0 0 0
8 19 2 0 0 0 0
9 18 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 12 2 0 0 0 0
10 15 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
13 17 1 0 0 0 0
13 26 1 0 0 0 0
13 27 1 0 0 0 0
14 18 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
17 21 1 0 0 0 0
17 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 37 1 0 0 0 0
21 38 1 0 0 0 0
22 39 1 0 0 0 0
22 40 1 0 0 0 0
22 41 1 0 0 0 0
23 42 1 0 0 0 0
23 43 1 0 0 0 0
23 44 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2R)-2,3-dihydroxypropyl]-1-[3-(dimethylamino)propyl]-3-methylpurine-2,6-dione
4.2 InChl
InChI=1S/C14H23N5O4/c1-16(2)5-4-6-19-13(22)11-12(17(3)14(19)23)15-9-18(11)7-10(21)8-20/h9-10,20-21H,4-8H2,1-3H3/t10-/m1/s1
4.3 InChlKey
NQDXIYUCKLYZER-SNVBAGLBSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)CCCN(C)C)N(C=N2)C[C@H](CO)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
