3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
49 53 0 1 0 0 0 0 0999 V2000
1.9758 5.1365 0.9693 F 0 0 0 0 0 0 0 0 0 0 0 0
1.1623 -1.6710 0.7732 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8397 0.5184 -1.3680 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4325 -0.6779 0.4200 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1642 0.9062 0.8249 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 -2.3000 -0.9033 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7881 -1.6079 -1.0338 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4625 0.5142 0.1068 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4034 0.1127 1.0508 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9146 -0.3358 0.4820 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4359 -0.0607 2.5698 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7559 0.4523 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0304 -0.1369 -0.7235 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2737 -1.5508 -0.4077 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3213 -2.2464 0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6598 0.7391 3.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4571 1.8501 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7567 -0.2801 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7015 -1.0775 -0.2947 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4403 -2.1903 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5275 -3.5901 0.6432 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8674 2.8438 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7605 2.1947 -1.6612 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0250 -0.6685 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6452 -3.5339 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6903 -4.2330 0.2186 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5814 4.1822 0.1165 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4743 3.5330 -1.9306 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8849 4.5268 -1.0421 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9458 -2.5748 -1.3295 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4733 1.2258 0.6887 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5829 1.1702 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3458 -1.1180 2.8508 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4063 0.2702 2.9602 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1979 -1.6061 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6606 0.3862 2.9985 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5573 0.6405 4.3498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5842 1.8031 3.0199 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1954 -1.6626 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7884 -4.1415 1.2181 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4153 2.5928 1.2908 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4334 1.4317 -2.3635 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5500 -4.0364 -0.8493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8523 -5.2788 0.4631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8640 -2.8954 -1.0198 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0684 3.8014 -2.8323 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6622 5.5688 -1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1887 -3.4925 -1.8460 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7658 2.1842 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 10 1 0 0 0 0
2 15 1 0 0 0 0
3 13 2 0 0 0 0
4 9 1 0 0 0 0
4 18 1 0 0 0 0
4 35 1 0 0 0 0
5 18 2 0 0 0 0
5 31 1 0 0 0 0
6 19 1 0 0 0 0
6 30 1 0 0 0 0
6 45 1 0 0 0 0
7 24 1 0 0 0 0
7 30 2 0 0 0 0
8 24 1 0 0 0 0
8 31 2 0 0 0 0
9 10 1 0 0 0 0
9 11 1 0 0 0 0
9 32 1 0 0 0 0
10 12 2 0 0 0 0
11 16 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 13 1 0 0 0 0
12 17 1 0 0 0 0
13 14 1 0 0 0 0
14 15 1 0 0 0 0
14 20 2 0 0 0 0
15 21 2 0 0 0 0
16 36 1 0 0 0 0
16 37 1 0 0 0 0
16 38 1 0 0 0 0
17 22 2 0 0 0 0
17 23 1 0 0 0 0
18 19 1 0 0 0 0
19 24 2 0 0 0 0
20 25 1 0 0 0 0
20 39 1 0 0 0 0
21 26 1 0 0 0 0
21 40 1 0 0 0 0
22 27 1 0 0 0 0
22 41 1 0 0 0 0
23 28 2 0 0 0 0
23 42 1 0 0 0 0
25 26 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 46 1 0 0 0 0
29 47 1 0 0 0 0
30 48 1 0 0 0 0
31 49 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(3-fluorophenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]chromen-4-one
4.2 InChl
InChI=1S/C23H18FN5O2/c1-2-16(29-23-19-22(26-11-25-19)27-12-28-23)21-18(13-6-5-7-14(24)10-13)20(30)15-8-3-4-9-17(15)31-21/h3-12,16H,2H2,1H3,(H2,25,26,27,28,29)/t16-/m0/s1
4.3 InChlKey
HDXDQPRPFRKGKZ-INIZCTEOSA-N
4.4 Canonical SMILES
CCC(C1=C(C(=O)C2=CC=CC=C2O1)C3=CC(=CC=C3)F)NC4=NC=NC5=C4NC=N5
4.5 lsomeric SMILES
CC[C@@H](C1=C(C(=O)C2=CC=CC=C2O1)C3=CC(=CC=C3)F)NC4=NC=NC5=C4NC=N5
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
