3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
31 32 0 1 0 0 0 0 0999 V2000
1.6024 0.1827 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8158 -1.6186 -0.1141 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3208 2.8596 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1664 -2.8179 0.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3544 0.4411 -0.2338 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4492 -0.6035 0.1893 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -1.1824 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0354 -0.5946 -0.7271 C 0 0 1 0 0 0 0 0 0 0 0 0
0.9449 -0.9066 0.3316 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6426 -1.1123 -1.0031 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 0.5354 0.2638 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5458 1.8763 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8249 0.7231 0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 -1.6220 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 1.1404 -0.1277 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1747 0.1247 -0.1059 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4702 2.5745 -0.3096 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0685 -1.7946 0.9628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5582 -0.2804 -1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1734 -0.5110 -1.7912 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6124 -2.1611 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6004 0.6299 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6924 1.8602 -1.0969 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4306 2.1730 -0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0452 1.4674 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6857 -1.2361 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4664 -1.8988 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1792 3.7052 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9919 2.7133 -1.2621 H 1 0 0 0 0 0 0 0 0 0 0 0
-1.5962 3.2344 -0.3103 H 1 0 0 0 0 0 0 0 0 0 0 0
-3.1315 2.8998 0.5001 H 1 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 26 1 0 0 0 0
3 12 1 0 0 0 0
3 28 1 0 0 0 0
4 14 2 0 0 0 0
5 16 2 0 0 0 0
6 9 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 14 1 0 0 0 0
7 16 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
8 19 1 0 0 0 0
9 10 1 0 0 0 0
9 18 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 25 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
17 29 1 0 0 0 0
17 30 1 0 0 0 0
17 31 1 0 0 0 0
M ISO 3 29 2 30 2 31 2
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
4.2 InChl
InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1/i1D3
4.3 InChlKey
IQFYYKKMVGJFEH-BXKFBODDSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
4.5 lsomeric SMILES
[2H]C([2H])([2H])C1=CN(C(=O)NC1=O)[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
