3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 57 0 0 0 0 0 0 0999 V2000
3.5866 -0.3703 -2.3079 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9034 -2.2006 -0.4952 O 0 0 0 0 0 0 0 0 0 0 0 0
4.8585 2.5197 -0.1995 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2521 0.2001 1.8258 O 0 0 0 0 0 0 0 0 0 0 0 0
6.6204 -1.0208 0.6757 N 0 0 0 0 0 0 0 0 0 0 0 0
6.5495 1.3362 0.8154 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0294 -0.2092 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2553 0.3907 0.2239 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7082 0.4343 -0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5418 -0.3067 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4462 -0.1086 -0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7995 0.2389 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1661 0.6105 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0
-9.0879 -0.4418 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0608 0.0220 -0.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-10.3467 0.1118 0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3448 0.7158 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0
-11.6369 -0.5490 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5780 0.1222 -1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0
-12.8574 0.0421 0.8659 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8210 0.1565 -0.3871 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4405 -0.9941 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3913 1.4469 0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2174 0.1606 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2510 -2.3073 0.9670 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9832 -1.2853 -0.2614 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1387 -0.1012 -1.5555 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1465 0.2930 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3188 1.4620 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6003 0.3191 1.0499 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7692 1.5134 -0.2268 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4630 -1.3816 -0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6496 -0.1980 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -0.0209 -1.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3568 -1.1789 -0.4905 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7011 0.1145 1.5440 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8725 1.3167 0.2683 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0481 0.5250 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2477 1.6787 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.0189 -1.5189 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.1815 -0.3217 -1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1322 -1.0521 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9481 0.1205 -2.0699 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2583 -0.0215 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.4037 1.1922 0.4818 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3056 1.7800 -0.7891 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4387 0.6301 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.5975 -1.6270 0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0
-11.7348 -0.4172 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.9412 1.1146 0.6638 H 0 0 0 0 0 0 0 0 0 0 0 0
-12.8033 -0.1006 1.9499 H 0 0 0 0 0 0 0 0 0 0 0 0
-13.7689 -0.4440 0.5042 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9621 2.2035 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5021 -2.8044 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5533 -2.9256 1.5406 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1672 -2.1829 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0788 -2.0591 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 2 0 0 0 0
2 22 1 0 0 0 0
2 57 1 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 22 1 0 0 0 0
5 24 1 0 0 0 0
5 25 1 0 0 0 0
6 23 1 0 0 0 0
6 24 1 0 0 0 0
6 53 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 26 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 28 1 0 0 0 0
8 29 1 0 0 0 0
9 11 1 0 0 0 0
9 30 1 0 0 0 0
9 31 1 0 0 0 0
10 12 1 0 0 0 0
10 32 1 0 0 0 0
10 33 1 0 0 0 0
11 13 1 0 0 0 0
11 34 1 0 0 0 0
11 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 17 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 18 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 19 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
19 21 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
25 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
6-hydroxy-1-methyl-5-tetradecanoylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C19H32N2O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15(22)16-17(23)20-19(25)21(2)18(16)24/h24H,3-14H2,1-2H3,(H,20,23,25)
4.3 InChlKey
BMEXQCJUKXZUGX-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCCCCCCCCCCC(=O)C1=C(N(C(=O)NC1=O)C)O
4.5 lsomeric SMILES
-
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
