3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 1 0 0 0 0 0999 V2000
0.1453 -0.4388 1.4015 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1492 1.1059 1.0319 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8773 0.3117 -1.2849 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3305 -0.6102 -2.4394 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4830 -1.7255 3.2038 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1962 1.4381 2.0313 O 0 0 0 0 0 0 0 0 0 0 0 0
2.0166 1.7296 1.0902 N 0 0 0 0 0 0 0 0 0 0 0 0
4.9304 0.6095 -0.4987 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0994 -0.1622 -1.8839 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2059 1.8717 1.4860 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1057 -4.8370 0.3996 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.9071 1.6490 -1.7918 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5991 1.9171 1.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6335 1.0683 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0287 0.7901 2.1097 C 0 0 1 0 0 0 0 0 0 0 0 0
3.9716 1.1702 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0823 0.3940 -1.0633 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0047 2.1956 1.9186 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5230 1.0255 2.3077 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5221 -0.0906 -1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3466 0.7399 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6589 -0.8802 -3.0754 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3677 -1.5443 2.0017 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4939 1.3154 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7848 -2.5418 0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0234 1.3778 -0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2141 -2.1208 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7404 -3.8779 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1696 1.2305 -1.4124 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3608 1.5819 -0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5985 -3.0781 -1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5263 -4.4109 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6944 1.2937 -2.6986 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0574 1.5027 -2.8332 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4651 2.8792 1.7965 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1394 2.0154 0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4771 0.7173 3.0809 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7906 2.7591 2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6743 1.9720 2.8412 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9978 0.2298 2.8901 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6060 1.8024 -0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5340 0.2821 0.7966 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9757 0.2483 -0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5714 -0.9157 -3.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0506 -1.9015 -3.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0838 -0.3873 -3.9557 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2782 -1.0745 -0.5231 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4050 -4.2504 2.2418 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1011 1.0762 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0700 1.7030 0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9467 -2.7895 -2.1692 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8157 -5.1962 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0566 1.1846 -3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5161 1.5604 -3.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 23 1 0 0 0 0
2 19 1 0 0 0 0
2 24 1 0 0 0 0
3 17 2 0 0 0 0
4 20 2 0 0 0 0
5 23 2 0 0 0 0
6 24 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
7 18 1 0 0 0 0
8 16 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 17 1 0 0 0 0
9 20 1 0 0 0 0
9 22 1 0 0 0 0
10 16 1 0 0 0 0
10 18 2 0 0 0 0
11 28 1 0 0 0 0
11 32 2 0 0 0 0
12 30 1 0 0 0 0
12 34 2 0 0 0 0
13 15 1 0 0 0 0
13 35 1 0 0 0 0
13 36 1 0 0 0 0
14 16 2 0 0 0 0
14 17 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
18 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 25 1 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 28 2 0 0 0 0
26 29 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
27 47 1 0 0 0 0
28 48 1 0 0 0 0
29 33 2 0 0 0 0
29 49 1 0 0 0 0
30 50 1 0 0 0 0
31 32 1 0 0 0 0
31 51 1 0 0 0 0
32 52 1 0 0 0 0
33 34 1 0 0 0 0
33 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-(pyridine-3-carbonyloxy)propyl] pyridine-3-carboxylate
4.2 InChl
InChI=1S/C22H20N6O6/c1-26-18-17(19(29)27(2)22(26)32)28(13-25-18)11-16(34-21(31)15-6-4-8-24-10-15)12-33-20(30)14-5-3-7-23-9-14/h3-10,13,16H,11-12H2,1-2H3
4.3 InChlKey
ZMXGPGZXYJCCHZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(COC(=O)C3=CN=CC=C3)OC(=O)C4=CN=CC=C4
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
