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
1.6023 0.1827 0.9943 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8159 -1.6185 -0.1138 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3207 2.8596 0.5821 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1662 -2.8178 0.3692 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3546 0.4409 -0.2331 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4491 -0.6034 0.1886 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7459 -1.1825 0.0689 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0356 -0.5945 -0.7269 C 1 0 1 0 0 0 0 0 0 0 0 0
0.9449 -0.9065 0.3312 C 0 0 1 0 0 0 0 0 0 0 0 0
1.6430 -1.1121 -1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7930 0.5354 0.2641 C 0 0 1 0 0 0 0 0 0 0 0 0
2.5460 1.8764 -0.4148 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8250 0.7232 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4262 -1.6220 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0888 1.1403 -0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1748 0.1247 -0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4709 2.5741 -0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5586 -0.2802 -1.6350 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0684 -1.7946 0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1739 -0.5107 -1.7914 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6128 -2.1609 -1.3151 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6002 0.6299 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6928 1.8604 -1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4309 2.1732 -0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0453 1.4675 0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6858 -1.2361 0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4663 -1.8989 0.0886 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1793 3.7052 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9930 2.7125 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5971 3.2344 -0.3115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1320 2.8995 0.4996 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 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 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 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 1 8 13
4. 国际命名与标识
4.1 IUPAC Name
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)(413C)oxolan-2-yl]-5-methylpyrimidine-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/i6+1
4.3 InChlKey
IQFYYKKMVGJFEH-HJYJAITLSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)C2CC(C(O2)CO)O
4.5 lsomeric SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[13C@@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
