3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 63 0 0 0 0 0 0 0999 V2000
0.4987 -2.6615 -0.3161 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9454 1.1768 -0.0689 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5778 1.5622 -0.7943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5409 0.7031 0.9796 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4447 -0.4368 -0.6909 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9832 -1.0084 0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6155 -2.7010 -1.2513 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7912 -2.6936 -2.1825 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0227 1.6343 -1.0104 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2652 0.1335 -0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2597 0.5842 -2.0857 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1029 -0.4002 -1.9444 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1663 2.2231 0.4353 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7134 2.5589 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8016 1.7882 1.1218 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5570 2.1027 1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5399 1.2720 1.8671 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2665 3.6441 -0.3535 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9428 1.0102 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0039 3.1880 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2199 -0.4544 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0921 3.9588 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1773 -1.0121 -0.5678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8567 0.6217 0.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8295 -2.1258 -1.3115 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7532 -2.1003 -0.4149 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1605 -2.5207 0.9328 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5282 -3.1825 0.8421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2912 -3.0824 2.1598 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6385 -3.7820 2.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3429 2.6275 -1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5808 1.3694 -0.1031 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5791 -0.3463 0.1433 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2013 -0.0659 -0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2411 1.0372 -3.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2290 0.0915 -1.9584 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4581 -1.4166 -1.7474 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5192 -0.4220 -2.8722 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7123 3.1702 0.5515 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4226 1.6366 1.3280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1515 0.9454 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0417 0.4910 2.4563 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0122 1.9303 2.6089 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9664 4.2531 -0.9198 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2853 0.4806 2.1245 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0620 2.0864 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0580 3.4498 0.3044 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4399 4.8046 -0.9717 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0767 -0.7906 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2976 -1.4615 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5623 -2.9949 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3970 -4.2360 0.5639 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1063 -2.7341 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4471 -2.0290 2.4199 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7023 -3.5327 2.9673 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7637 -2.6661 -1.9026 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4886 -3.4988 -2.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2650 -3.3351 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1687 -3.6962 3.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5153 -4.8460 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 27 1 0 0 0 0
2 24 2 0 0 0 0
3 9 1 0 0 0 0
3 10 1 0 0 0 0
3 13 1 0 0 0 0
4 17 1 0 0 0 0
4 19 1 0 0 0 0
4 21 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
5 49 1 0 0 0 0
6 21 2 0 0 0 0
6 26 1 0 0 0 0
7 25 1 0 0 0 0
7 26 2 0 0 0 0
8 25 1 0 0 0 0
8 56 1 0 0 0 0
8 57 1 0 0 0 0
9 11 1 0 0 0 0
9 31 1 0 0 0 0
9 32 1 0 0 0 0
10 12 1 0 0 0 0
10 33 1 0 0 0 0
10 34 1 0 0 0 0
11 12 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 37 1 0 0 0 0
12 38 1 0 0 0 0
13 14 1 0 0 0 0
13 39 1 0 0 0 0
13 40 1 0 0 0 0
14 15 2 0 0 0 0
14 18 1 0 0 0 0
15 16 1 0 0 0 0
15 41 1 0 0 0 0
16 17 1 0 0 0 0
16 20 2 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
18 22 2 0 0 0 0
18 44 1 0 0 0 0
19 24 1 0 0 0 0
19 45 1 0 0 0 0
19 46 1 0 0 0 0
20 22 1 0 0 0 0
20 47 1 0 0 0 0
21 23 1 0 0 0 0
22 48 1 0 0 0 0
23 25 2 0 0 0 0
27 28 1 0 0 0 0
27 50 1 0 0 0 0
27 51 1 0 0 0 0
28 29 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 30 1 0 0 0 0
29 54 1 0 0 0 0
29 55 1 0 0 0 0
30 58 1 0 0 0 0
30 59 1 0 0 0 0
30 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
4.2 InChl
InChI=1S/C22H30N6O2/c1-2-3-11-30-22-25-20(23)19-21(26-22)28(15-18(29)24-19)14-17-8-6-7-16(12-17)13-27-9-4-5-10-27/h6-8,12H,2-5,9-11,13-15H2,1H3,(H,24,29)(H2,23,25,26)
4.3 InChlKey
VFOKSTCIRGDTBR-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCCOC1=NC(=C2C(=N1)N(CC(=O)N2)CC3=CC=CC(=C3)CN4CCCC4)N
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
