3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 43 0 0 0 0 0 0 0999 V2000
-1.0876 2.6643 0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7465 -0.5079 0.2309 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.5870 2.4387 -1.5708 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6620 -2.0848 -1.0631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9534 -1.5665 0.9715 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6130 -2.7595 -0.7924 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4505 0.3360 0.7715 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9235 0.1051 -1.1605 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0374 1.9741 0.2466 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6070 0.3236 1.0397 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5005 0.1930 2.1153 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1710 -1.1851 2.2033 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1387 1.7670 1.0087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7694 -0.6562 1.2515 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9539 -0.8477 0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7852 -2.7060 0.2303 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3492 -1.6044 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3745 -1.0873 -1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9212 2.9134 -0.6606 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5716 -1.2871 -0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4346 0.7334 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2151 3.8696 -0.8626 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6698 -1.0257 -1.8654 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1527 0.1205 0.0617 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9430 0.4077 3.0970 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2622 0.9624 1.9574 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.5415 -1.9945 2.3853 H 1 0 0 0 0 0 0 0 0 0 0 0
0.9132 -1.1971 3.0101 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.5082 2.0552 1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9835 1.8849 0.3200 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2658 -0.4451 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4287 -1.6952 1.3078 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0472 -3.4557 0.4806 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7715 -1.5812 -2.3724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0109 4.8215 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3537 4.0479 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1359 3.4399 -0.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6354 -1.2768 -1.4193 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5206 -1.6519 -2.7496 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6483 0.0227 -2.1733 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7153 2.4946 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7791 2.3271 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 1 0 0 0 0
1 19 1 0 0 0 0
2 14 1 0 0 0 0
2 20 1 0 0 0 0
3 19 2 0 0 0 0
4 20 2 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 16 1 0 0 0 0
6 16 2 0 0 0 0
6 17 1 0 0 0 0
7 15 2 0 0 0 0
7 21 1 0 0 0 0
8 18 1 0 0 0 0
8 21 2 0 0 0 0
9 21 1 0 0 0 0
9 41 1 0 0 0 0
9 42 1 0 0 0 0
10 11 1 0 0 0 0
10 13 1 0 0 0 0
10 14 1 0 0 0 0
10 24 1 0 0 0 0
11 12 1 0 0 0 0
11 25 1 0 0 0 0
11 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 17 1 0 0 0 0
16 33 1 0 0 0 0
17 18 2 0 0 0 0
18 34 1 0 0 0 0
19 22 1 0 0 0 0
20 23 1 0 0 0 0
22 35 1 0 0 0 0
22 36 1 0 0 0 0
22 37 1 0 0 0 0
23 38 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
M ISO 4 25 2 26 2 27 2 28 2
4. 国际命名与标识
4.1 IUPAC Name
[2-(acetyloxymethyl)-4-(2-aminopurin-9-yl)-3,3,4,4-tetradeuteriobutyl] acetate
4.2 InChl
InChI=1S/C14H19N5O4/c1-9(20)22-6-11(7-23-10(2)21)3-4-19-8-17-12-5-16-14(15)18-13(12)19/h5,8,11H,3-4,6-7H2,1-2H3,(H2,15,16,18)/i3D2,4D2
4.3 InChlKey
GGXKWVWZWMLJEH-KHORGVISSA-N
4.4 Canonical SMILES
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C
4.5 lsomeric SMILES
[2H]C([2H])(C(COC(=O)C)COC(=O)C)C([2H])([2H])N1C=NC2=CN=C(N=C21)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
