3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
32 33 0 1 0 0 0 0 0999 V2000
1.4750 0.0312 1.1453 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6349 -1.7683 -0.0667 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8568 2.3299 -0.3066 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3704 -2.7102 0.1075 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5792 -0.5478 0.1861 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8987 -1.0454 -0.0786 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4867 0.6222 -0.2714 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9368 -0.6430 -0.5953 C 0 0 1 0 0 0 0 0 0 0 0 0
0.7895 -0.9434 0.3464 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5316 -1.0483 -0.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7127 0.3894 0.5008 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5662 1.8058 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8580 0.7985 0.1449 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6028 -1.5007 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0989 1.2712 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1735 0.2341 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4353 2.7248 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5134 -0.2679 -1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8422 -1.8972 0.8849 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -0.3440 -1.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4596 -2.0559 -1.3975 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5061 0.3532 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0842 2.4527 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9719 1.8420 -0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5163 -1.4613 0.2062 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0415 1.5000 0.2236 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7348 3.2351 -0.6403 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9123 2.9776 -1.0026 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5433 3.3529 0.0481 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1158 2.9897 0.7653 H 1 0 0 0 0 0 0 0 0 0 0 0
-4.7685 1.5954 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2235 -0.0705 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 25 1 0 0 0 0
3 12 1 0 0 0 0
3 27 1 0 0 0 0
4 14 2 0 0 0 0
5 9 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 14 1 0 0 0 0
6 16 2 0 0 0 0
7 16 1 0 0 0 0
7 31 1 0 0 0 0
7 32 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 19 1 0 0 0 0
10 20 1 0 0 0 0
10 21 1 0 0 0 0
11 12 1 0 0 0 0
11 22 1 0 0 0 0
12 23 1 0 0 0 0
12 24 1 0 0 0 0
13 15 2 0 0 0 0
13 26 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 28 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
M ISO 3 28 2 29 2 30 2
4. 国际命名与标识
4.1 IUPAC Name
4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidin-2-one
4.2 InChl
InChI=1S/C10H15N3O4/c1-5-3-13(10(16)12-9(5)11)8-2-6(15)7(4-14)17-8/h3,6-8,14-15H,2,4H2,1H3,(H2,11,12,16)/t6-,7+,8+/m0/s1/i1D3
4.3 InChlKey
LUCHPKXVUGJYGU-BXKFBODDSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)N=C1N)C2CC(C(O2)CO)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)CO)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
