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
-1.4647 -0.4991 1.0597 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.6704 2.2786 -1.1990 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.7458 1.2737 0.2574 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0737 -3.1649 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1050 2.7095 0.6405 O 0 0 0 0 0 0 0 0 0 0 0 0
4.4707 -0.2901 -0.2665 O 0 0 0 0 0 0 0 0 0 0 0 0
0.5150 0.4776 0.2905 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7737 1.2028 0.1875 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6236 0.9140 -0.8359 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.9967 0.3520 -0.5342 C 1 0 1 0 0 0 0 0 0 0 0 0
-0.8933 0.6829 0.4757 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.6643 -0.8522 0.3364 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.3802 -2.1151 -0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9693 -0.8060 0.0061 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4330 1.5474 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2529 -1.1324 -0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2766 -0.0576 -0.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7165 -2.5210 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1670 0.3522 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5809 0.1238 -1.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0497 1.5174 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4361 -1.0535 1.0879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5479 -1.9985 -1.1638 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2681 -2.4044 -1.0377 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 2.5874 -1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6010 0.8563 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2329 -1.5920 -0.0587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4504 1.9579 0.2559 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9085 -3.9610 -0.0984 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2284 -2.5504 -1.4594 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8838 -3.2310 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4106 -2.8694 0.2798 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 1 10 13
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)(413C)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/i6+1
4.3 InChlKey
DWRXFEITVBNRMK-KHDHUMRTSA-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)[C@H]2[C@@H]([13C@@H]([C@H](O2)CO)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
