3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
0.8561 1.1729 1.7289 S 0 0 0 0 0 0 0 0 0 0 0 0
-0.9112 5.6874 -0.4181 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.7685 -2.3028 -1.6038 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5804 -1.4923 -2.9588 O 0 0 0 0 0 0 0 0 0 0 0 0
7.7600 0.9136 -3.1947 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3276 2.9863 0.2372 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7711 1.1172 0.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1799 -1.0794 0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0793 -1.8371 2.2251 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9927 -0.2380 0.7908 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5325 -2.5745 0.5537 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5199 -2.5766 -1.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
6.9199 0.6238 -2.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4579 3.9246 0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1592 3.3847 -0.5553 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6018 1.6301 0.4423 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9624 5.3385 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2133 4.8279 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6896 0.8000 1.0834 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0050 -0.5457 1.2661 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1039 -0.4370 2.2461 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0376 -1.2508 1.9383 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3628 -0.7938 2.9356 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9873 -0.1925 0.2323 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2464 -0.7096 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9218 -3.2165 2.6775 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9066 -1.5360 1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3757 0.0993 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3699 -2.0286 -0.6464 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5769 -0.4283 -0.7644 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5963 -1.7600 -1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7995 0.0169 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3227 -2.2478 -0.4900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4961 -0.9570 -0.9459 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3550 -0.6452 -2.0721 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7337 -3.6736 -1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2157 3.6591 0.9474 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9219 3.8833 -0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4362 3.3149 -1.6154 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7168 2.7489 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7780 6.0549 0.3420 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6059 5.4387 1.5147 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5849 4.9258 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0067 5.1667 -0.9079 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0015 -2.3049 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0127 0.0759 3.0997 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1122 -1.1335 3.9498 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5342 -3.8463 1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8817 -3.6215 3.0158 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2194 -3.2952 3.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3525 1.1408 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5324 -2.7202 -0.6356 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4673 0.1886 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8373 1.0660 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8257 -3.0906 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.7353 -3.9545 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4751 -4.3107 -1.1307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0393 -3.8335 -2.8148 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7600 1.3802 -1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6280 0.7637 -2.7833 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
1 21 1 0 0 0 0
2 17 1 0 0 0 0
2 18 1 0 0 0 0
3 31 1 0 0 0 0
3 36 1 0 0 0 0
4 35 2 0 0 0 0
5 13 1 0 0 0 0
5 60 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
6 16 1 0 0 0 0
7 16 2 0 0 0 0
7 24 1 0 0 0 0
8 20 1 0 0 0 0
8 24 2 0 0 0 0
9 23 1 0 0 0 0
9 26 1 0 0 0 0
9 27 1 0 0 0 0
10 27 2 0 0 0 0
10 32 1 0 0 0 0
11 27 1 0 0 0 0
11 33 2 0 0 0 0
12 29 1 0 0 0 0
12 31 2 0 0 0 0
13 35 1 0 0 0 0
13 59 1 0 0 0 0
14 17 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 18 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 19 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 20 2 0 0 0 0
20 22 1 0 0 0 0
21 22 2 0 0 0 0
21 23 1 0 0 0 0
22 45 1 0 0 0 0
23 46 1 0 0 0 0
23 47 1 0 0 0 0
24 25 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
26 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 52 1 0 0 0 0
30 31 1 0 0 0 0
30 53 1 0 0 0 0
32 34 2 0 0 0 0
32 54 1 0 0 0 0
33 34 1 0 0 0 0
33 55 1 0 0 0 0
34 35 1 0 0 0 0
36 56 1 0 0 0 0
36 57 1 0 0 0 0
36 58 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-hydroxy-2-[[2-(6-methoxypyridin-3-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl-methylamino]pyrimidine-5-carboxamide
4.2 InChl
InChI=1S/C23H24N8O4S/c1-30(23-25-11-15(12-26-23)22(32)29-33)13-16-9-17-19(36-16)21(31-5-7-35-8-6-31)28-20(27-17)14-3-4-18(34-2)24-10-14/h3-4,9-12,33H,5-8,13H2,1-2H3,(H,29,32)
4.3 InChlKey
JOWXJLIFIIOYMS-UHFFFAOYSA-N
4.4 Canonical SMILES
CN(CC1=CC2=C(S1)C(=NC(=N2)C3=CN=C(C=C3)OC)N4CCOCC4)C5=NC=C(C=N5)C(=O)NO
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
