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
-1.4639 0.4996 -1.0595 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 -2.2788 1.1982 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7453 -1.2732 -0.2583 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0727 3.1652 -0.4340 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1040 -2.7099 -0.6391 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4702 0.2903 0.2649 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5156 -0.4775 -0.2902 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7729 -1.2030 -0.1867 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6232 -0.9142 0.8356 C 1 0 2 0 0 0 0 0 0 0 0 0
-2.9963 -0.3518 0.5337 C 1 0 1 0 0 0 0 0 0 0 0 0
-0.8926 -0.6828 -0.4759 C 1 0 1 0 0 0 0 0 0 0 0 0
-2.6636 0.8525 -0.3365 C 1 0 1 0 0 0 0 0 0 0 0 0
-2.3795 2.1150 0.4662 C 1 0 0 0 0 0 0 0 0 0 0 0
0.9686 0.8059 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4321 -1.5478 -0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2522 1.1323 0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2760 0.0575 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7158 2.5206 0.4926 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1669 -0.3527 1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5862 -0.1223 1.4248 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0434 -1.5171 -1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4371 1.0522 -1.0867 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5474 1.9982 1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2673 2.4044 1.0381 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -2.5880 1.2907 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2878 -1.4089 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2323 1.5919 0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4495 -1.9581 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9074 3.9612 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8831 3.2306 0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4095 2.8698 -0.2792 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2281 2.5493 1.4597 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 25 1 0 0 0 0
3 10 1 0 0 0 0
3 26 1 0 0 0 0
4 13 1 0 0 0 0
4 29 1 0 0 0 0
5 15 2 0 0 0 0
6 17 2 0 0 0 0
7 11 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
8 15 1 0 0 0 0
8 17 1 0 0 0 0
8 28 1 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 19 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 21 1 0 0 0 0
12 13 1 0 0 0 0
12 22 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
14 16 2 0 0 0 0
14 27 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
18 30 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
M ISO 5 9 13 10 13 11 13 12 13 13 13
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxy(113C)methyl)(2,3,4,5-13C4)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C10H14N2O6/c1-4-2-12(10(17)11-8(4)16)9-7(15)6(14)5(3-13)18-9/h2,5-7,9,13-15H,3H2,1H3,(H,11,16,17)/t5-,6-,7-,9-/m1/s1/i3+1,5+1,6+1,7+1,9+1
4.3 InChlKey
DWRXFEITVBNRMK-CDHKJADTSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
4.5 lsomeric SMILES
CC1=CN(C(=O)NC1=O)[13C@H]2[13C@@H]([13C@@H]([13C@H](O2)[13CH2]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
