3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
39 41 0 1 0 0 0 0 0999 V2000
2.3988 0.4526 0.9803 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7503 -2.5095 -0.2182 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5598 2.2264 1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1979 -0.0127 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3390 -0.8560 -1.8282 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3150 1.4730 -0.4608 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2716 -1.8320 0.8825 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.2918 0.8583 -0.3807 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6144 -1.2543 0.5168 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2236 -0.2795 -1.0981 C 0 0 1 0 0 0 0 0 0 0 0 0
2.1670 -1.2847 -0.6612 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5078 -0.5902 0.5333 C 0 0 1 0 0 0 0 0 0 0 0 0
3.6219 0.3593 0.2275 C 0 0 1 0 0 0 0 0 0 0 0 0
4.2452 1.7374 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0197 -0.6062 0.3989 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0313 1.2342 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9445 0.3309 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2862 -0.0301 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6017 -2.0672 0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0989 2.2935 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5362 0.3568 -0.9358 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7396 0.4772 -1.7290 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4720 -1.5313 -1.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3601 -1.2704 1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2883 -0.2940 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5428 2.4411 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1631 1.7015 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9892 -1.3527 -2.6469 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8015 -1.5590 -1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0248 -3.0864 0.0763 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7664 1.9243 -0.5309 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9541 3.1078 1.2714 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9009 -3.0390 1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5394 2.6725 -1.1399 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5789 2.5685 0.6460 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0615 2.8171 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3420 -0.4056 -1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1161 1.1538 -1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1554 -0.0844 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 1 0 0 0 0
1 13 1 0 0 0 0
2 11 1 0 0 0 0
2 30 1 0 0 0 0
3 14 1 0 0 0 0
3 32 1 0 0 0 0
4 12 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 10 1 0 0 0 0
5 28 1 0 0 0 0
5 29 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 1 0 0 0 0
7 19 2 0 0 0 0
8 18 1 0 0 0 0
8 20 1 0 0 0 0
8 21 1 0 0 0 0
9 18 2 0 0 0 0
9 19 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 22 1 0 0 0 0
11 12 1 0 0 0 0
11 23 1 0 0 0 0
12 24 1 0 0 0 0
13 14 1 0 0 0 0
13 25 1 0 0 0 0
14 26 1 0 0 0 0
14 27 1 0 0 0 0
15 17 2 0 0 0 0
16 31 1 0 0 0 0
17 18 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
21 39 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3R,4S,5S)-4-amino-2-[6-(dimethylamino)purin-9-yl]-5-(hydroxymethyl)oxolan-3-ol
4.2 InChl
InChI=1S/C12H18N6O3/c1-17(2)10-8-11(15-4-14-10)18(5-16-8)12-9(20)7(13)6(3-19)21-12/h4-7,9,12,19-20H,3,13H2,1-2H3/t6-,7-,9-,12-/m1/s1
4.3 InChlKey
RYSMHWILUNYBFW-GRIPGOBMSA-N
4.4 Canonical SMILES
CN(C)C1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)N)O
4.5 lsomeric SMILES
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)N)O
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
