3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
33 34 0 1 0 0 0 0 0999 V2000
-3.3843 -1.2211 -0.1920 P 0 0 0 0 0 0 0 0 0 0 0 0
-1.9139 0.8173 0.2194 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0924 -2.1821 -0.0518 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1729 -1.8412 -1.4593 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2053 -1.0678 1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1298 1.5773 0.2431 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0950 1.2247 -0.7484 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6481 -0.6711 1.0257 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4288 -2.2234 0.4123 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3699 -1.5354 -0.8061 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3206 2.0577 -0.1381 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.0892 2.3193 0.7373 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 0.2482 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3632 3.1553 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6230 0.0499 -0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1762 2.1207 -0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7115 0.2967 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1357 -1.2433 -0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2464 -1.8815 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0006 2.0335 -1.1886 H 1 0 0 0 0 0 0 0 0 0 0 0
-0.2294 1.9841 1.7710 H 1 0 0 0 0 0 0 0 0 0 0 0
0.2034 3.3750 0.7312 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1974 3.0415 -0.6664 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.9255 4.1438 -0.1418 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.7885 3.1354 1.0413 H 1 0 0 0 0 0 0 0 0 0 0 0
2.2134 3.1686 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5317 0.9698 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0970 0.1000 -1.7198 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7072 -2.6907 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8996 -0.8059 -1.2637 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7212 -2.4829 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2079 -3.0826 0.3194 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6688 -2.6799 -1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 5 2 0 0 0 0
1 17 1 0 0 0 0
2 11 1 0 0 0 0
2 17 1 0 0 0 0
3 32 1 0 0 0 0
4 33 1 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
6 16 1 0 0 0 0
7 15 1 0 0 0 0
7 16 2 0 0 0 0
8 13 2 0 0 0 0
8 19 1 0 0 0 0
9 18 1 0 0 0 0
9 19 2 0 0 0 0
10 18 1 0 0 0 0
10 30 1 0 0 0 0
10 31 1 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 20 1 0 0 0 0
12 21 1 0 0 0 0
12 22 1 0 0 0 0
13 15 1 0 0 0 0
14 23 1 0 0 0 0
14 24 1 0 0 0 0
14 25 1 0 0 0 0
15 18 2 0 0 0 0
16 26 1 0 0 0 0
17 27 1 0 0 0 0
17 28 1 0 0 0 0
19 29 1 0 0 0 0
M ISO 6 20 2 21 2 22 2 23 2 24 2 25 2
4. 国际命名与标识
4.1 IUPAC Name
[1-(6-aminopurin-9-yl)-1,1,2,3,3,3-hexadeuteriopropan-2-yl]oxymethylphosphonic acid
4.2 InChl
InChI=1S/C9H14N5O4P/c1-6(18-5-19(15,16)17)2-14-4-13-7-8(10)11-3-12-9(7)14/h3-4,6H,2,5H2,1H3,(H2,10,11,12)(H2,15,16,17)/i1D3,2D2,6D
4.3 InChlKey
SGOIRFVFHAKUTI-CUYPRXAISA-N
4.4 Canonical SMILES
CC(CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])(C([2H])([2H])N1C=NC2=C(N=CN=C21)N)OCP(=O)(O)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
