3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
57 59 0 1 0 0 0 0 0999 V2000
-4.7544 -1.3775 1.0509 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6357 1.7109 0.7828 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3700 -4.0088 0.0915 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3268 1.7619 1.2585 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5093 -1.0875 -0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1324 1.1599 0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2828 2.5954 -1.5563 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0930 0.6969 -0.0460 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.6872 -0.7823 -0.0079 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5093 0.6465 0.5527 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1113 -0.6620 0.0036 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.9380 -1.4878 -0.5362 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1454 1.6079 0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3561 1.8621 0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0517 -2.3849 -0.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9560 -2.9116 -1.5528 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8387 -2.2923 0.8762 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0626 1.9766 -0.0943 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6379 -4.2043 -1.1184 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5270 -3.6194 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0277 3.1055 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1925 1.5233 -0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1779 3.3682 -1.6032 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3950 0.6449 -0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9305 0.4909 0.7593 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8303 1.6674 2.5839 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1681 1.0314 -1.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5472 -1.0593 1.0443 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4545 0.5769 1.6487 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8496 -0.4871 -0.7869 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9616 -1.4526 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9807 -2.5385 -0.2317 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8180 1.1311 1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6525 2.5313 1.0288 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7462 -1.0704 -1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4770 1.9596 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9083 2.7832 0.5790 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7504 -3.1246 -0.3113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7268 -2.1657 -1.7837 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3811 -3.0852 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2037 -2.0248 1.7259 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6070 -1.5185 0.7818 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1035 -2.2017 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9103 -5.0123 -0.9781 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3462 -4.5276 -1.8878 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1562 -3.5189 2.0661 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7967 -4.4127 1.3741 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1570 2.4952 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8395 3.7498 -0.9542 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2444 4.2331 -2.2544 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1879 1.0629 -1.3000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1421 -0.3403 -1.0727 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1688 0.0627 1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7964 -0.1813 0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1223 2.6681 2.9132 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7111 1.0187 2.6147 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0587 1.2886 3.2612 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 43 1 0 0 0 0
2 14 1 0 0 0 0
2 48 1 0 0 0 0
3 19 1 0 0 0 0
3 20 1 0 0 0 0
4 25 1 0 0 0 0
4 26 1 0 0 0 0
5 9 1 0 0 0 0
5 15 1 0 0 0 0
5 35 1 0 0 0 0
6 18 2 0 0 0 0
6 22 1 0 0 0 0
7 22 2 0 0 0 0
7 23 1 0 0 0 0
8 9 1 0 0 0 0
8 10 1 0 0 0 0
8 13 1 0 0 0 0
8 27 1 0 0 0 0
9 12 1 0 0 0 0
9 28 1 0 0 0 0
10 11 1 0 0 0 0
10 14 1 0 0 0 0
10 29 1 0 0 0 0
11 12 1 0 0 0 0
11 30 1 0 0 0 0
12 31 1 0 0 0 0
12 32 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 19 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 20 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 23 2 0 0 0 0
21 49 1 0 0 0 0
22 24 1 0 0 0 0
23 50 1 0 0 0 0
24 25 1 0 0 0 0
24 51 1 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
26 57 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1R,2S,3R,4R)-2-(hydroxymethyl)-3-[[2-(2-methoxyethyl)pyrimidin-4-yl]methyl]-4-(oxan-4-ylamino)cyclopentan-1-ol
4.2 InChl
InChI=1S/C19H31N3O4/c1-25-7-5-19-20-6-2-14(22-19)10-15-16(12-23)18(24)11-17(15)21-13-3-8-26-9-4-13/h2,6,13,15-18,21,23-24H,3-5,7-12H2,1H3/t15-,16-,17-,18-/m1/s1
4.3 InChlKey
LAZUPRQMZMEZJY-BRSBDYLESA-N
4.4 Canonical SMILES
COCCC1=NC=CC(=N1)C[C@H]2[C@@H](C[C@H]([C@@H]2CO)O)NC3CCOCC3
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
