3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
42 44 0 1 0 0 0 0 0999 V2000
0.1871 -0.8949 -1.2521 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6225 -3.2114 0.0997 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.3492 -2.3330 0.3258 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9668 1.9714 0.2605 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3188 0.4877 0.1393 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.8482 -0.6047 -0.1331 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.1427 -0.1814 0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0
1.5333 -0.9544 -0.7408 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4835 -1.8478 0.4916 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9771 0.4676 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0782 -1.6379 1.0039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7078 -1.4608 -0.2849 C 0 0 2 0 0 0 0 0 0 0 0 0
4.3557 0.3393 -0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6240 1.7513 0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6180 0.7739 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1369 1.6989 0.9621 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6748 0.7643 -0.2925 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1221 -1.1313 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6535 1.6704 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0250 1.1922 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4449 3.1403 -0.3541 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1554 -1.3860 -1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2446 -1.6451 1.2493 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2878 0.8941 0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8842 1.1083 -1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3087 -2.4722 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0368 -0.7330 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0283 -2.4368 -0.6688 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1822 0.9995 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4444 -0.6895 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1249 1.8365 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3421 2.6147 0.1931 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3171 1.2799 -0.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1348 -0.0904 0.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4158 1.2815 1.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5834 2.6953 0.8832 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5162 -3.3172 -0.2690 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6807 1.1174 -0.5250 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0690 -0.5377 0.5078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0630 3.5187 -1.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4020 3.3816 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7151 3.6771 0.5611 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 12 1 0 0 0 0
2 9 1 0 0 0 0
2 37 1 0 0 0 0
3 18 2 0 0 0 0
4 20 2 0 0 0 0
5 10 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 17 1 0 0 0 0
6 18 1 0 0 0 0
7 18 1 0 0 0 0
7 20 1 0 0 0 0
7 39 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
10 24 1 0 0 0 0
10 25 1 0 0 0 0
11 12 1 0 0 0 0
11 26 1 0 0 0 0
11 27 1 0 0 0 0
12 28 1 0 0 0 0
13 15 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 2 0 0 0 0
17 38 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
21 40 1 0 0 0 0
21 41 1 0 0 0 0
21 42 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[(2S,4R,5S)-4-hydroxy-5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
4.2 InChl
InChI=1S/C14H21N3O4/c1-9-7-17(14(20)15-13(9)19)12-6-10(18)11(21-12)8-16-4-2-3-5-16/h7,10-12,18H,2-6,8H2,1H3,(H,15,19,20)/t10-,11+,12+/m1/s1
4.3 InChlKey
XUSBTLVYPZUOAW-WOPDTQHZSA-N
4.4 Canonical SMILES
CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@@H](O2)CN3CCCC3)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
