3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
61 65 0 1 0 0 0 0 0999 V2000
7.9135 1.6356 -1.1497 Cl 0 0 0 0 0 0 0 0 0 0 0 0
8.8544 2.0055 1.9237 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.4734 1.3169 0.1310 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4528 1.5325 -1.9592 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2044 3.6745 -0.7659 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1191 1.7318 -0.6937 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8368 -0.6964 -0.3050 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6001 -2.7857 -0.1571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1085 -0.9561 0.2459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4806 -1.1391 -0.8830 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.9140 -3.5361 -1.0342 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2137 -5.1758 -0.6492 N 0 0 0 0 0 0 0 0 0 0 0 0
-9.3606 -0.0617 2.9909 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0761 1.4309 -1.6548 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8131 0.8136 -0.2850 C 0 0 1 0 0 0 0 0 0 0 0 0
0.3960 2.7795 -1.5284 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8378 2.4406 -0.7016 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0337 2.0354 -1.5523 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9105 -1.5100 -0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2265 -1.5078 -0.5815 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2674 -2.7989 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2760 1.3436 -1.4253 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6295 -3.8352 -0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3273 -1.7110 0.5297 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2547 -2.2259 -1.0936 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3847 1.0368 -0.4618 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4594 -0.7790 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9568 -0.2352 -0.4393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8440 2.0238 0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1046 -0.0748 -0.1550 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8647 -0.6186 2.1867 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9881 -0.5202 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8753 1.7388 1.3050 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1547 0.7898 0.1533 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9149 0.2459 2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4474 0.4668 1.3278 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5599 0.9502 1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.5032 0.1751 2.2456 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5935 0.8385 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5382 1.1259 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1875 3.2530 -2.4920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1238 3.2527 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8026 1.1596 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3134 2.8634 -2.2142 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5314 2.0313 -2.7903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7134 4.5097 -0.6816 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2208 0.0538 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5919 2.1564 -2.0907 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0419 0.4686 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6006 -2.3221 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1471 -2.4041 1.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2892 -2.0246 -1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7446 -5.4014 -0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8837 -5.9111 -0.8293 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6127 -1.0136 -1.1145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4078 3.0193 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7834 -0.2034 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3696 -1.1594 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4244 -1.5163 0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2227 2.5188 1.9784 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 0.3592 3.5332 H 0 0 0 0 0 0 0 0 0 0 0 0
1 34 1 0 0 0 0
2 37 1 0 0 0 0
3 15 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 45 1 0 0 0 0
5 16 1 0 0 0 0
5 46 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
7 15 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 19 2 0 0 0 0
8 21 1 0 0 0 0
9 19 1 0 0 0 0
9 24 1 0 0 0 0
9 47 1 0 0 0 0
10 20 2 0 0 0 0
10 25 1 0 0 0 0
11 23 1 0 0 0 0
11 25 2 0 0 0 0
12 23 1 0 0 0 0
12 53 1 0 0 0 0
12 54 1 0 0 0 0
13 38 3 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
16 17 1 0 0 0 0
16 41 1 0 0 0 0
17 18 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
20 21 1 0 0 0 0
21 23 2 0 0 0 0
22 26 1 0 0 0 0
22 48 1 0 0 0 0
22 49 1 0 0 0 0
24 27 1 0 0 0 0
24 50 1 0 0 0 0
24 51 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 29 1 0 0 0 0
27 30 2 0 0 0 0
27 31 1 0 0 0 0
28 32 1 0 0 0 0
28 55 1 0 0 0 0
29 33 2 0 0 0 0
29 56 1 0 0 0 0
30 34 1 0 0 0 0
30 57 1 0 0 0 0
31 35 2 0 0 0 0
31 58 1 0 0 0 0
32 36 2 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 37 2 0 0 0 0
35 37 1 0 0 0 0
35 61 1 0 0 0 0
36 38 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[(2R,3S,4R,5R)-5-[6-amino-8-[(3,4-dichlorophenyl)methylamino]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl]benzonitrile
4.2 InChl
InChI=1S/C25H23Cl2N7O4/c26-16-6-5-15(7-17(16)27)9-30-25-33-19-22(29)31-12-32-23(19)34(25)24-21(36)20(35)18(38-24)11-37-10-14-3-1-13(8-28)2-4-14/h1-7,12,18,20-21,24,35-36H,9-11H2,(H,30,33)(H2,29,31,32)/t18-,20-,21-,24-/m1/s1
4.3 InChlKey
ZXGGCBQORXDVTE-UMCMBGNQSA-N
4.4 Canonical SMILES
C1=CC(=CC=C1COCC2C(C(C(O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N
4.5 lsomeric SMILES
C1=CC(=CC=C1COC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3NCC5=CC(=C(C=C5)Cl)Cl)N)O)O)C#N
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
