3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 0 0 0 0 0 0999 V2000
-4.1689 -0.0554 -1.2492 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0915 -1.8462 0.4408 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.7482 3.7048 0.4184 O 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 -0.9612 0.0910 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6349 0.4833 0.3865 N 0 0 0 0 0 0 0 0 0 0 0 0
-7.3667 -1.6083 1.0517 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1367 0.7301 -0.1864 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9524 3.0203 -0.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6826 2.5533 -0.4085 N 0 0 0 0 0 0 0 0 0 0 0 0
3.1082 -2.1384 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5625 -3.0337 -1.2015 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1810 -3.0570 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1292 -4.4489 -0.8155 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6265 -4.3672 0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4017 0.3461 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3203 -0.9039 0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9367 -0.3724 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4598 1.2168 0.1997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1022 -1.8867 -0.0092 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2980 0.3145 -0.1700 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0602 -2.2771 1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2166 -0.1495 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9325 1.0682 0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2055 2.5587 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.2082 -2.1440 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9891 2.0743 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9777 0.5890 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5522 1.9009 -0.6171 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9584 1.8330 -0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7842 0.0008 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7457 2.4891 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5716 0.6569 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6350 3.7096 1.8399 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0614 -1.8520 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1137 -2.7199 -2.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6478 -3.0160 -1.3487 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2080 -3.2075 1.5096 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5972 -2.6761 2.0035 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9798 -5.1355 -0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3453 -4.8252 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5302 -4.3389 0.6305 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9409 -5.2275 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4311 -0.0425 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1238 -2.3546 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4553 -2.2810 -0.9705 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7604 0.1218 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1698 1.4021 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5951 -2.0273 2.0803 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1916 -3.3661 1.1316 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1993 0.3275 0.8605 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8133 0.2135 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9064 1.6765 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1970 1.6918 -0.2537 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6819 0.2807 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9733 3.3097 0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
-9.2010 -1.6811 0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.3647 -3.2193 0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7908 -1.9903 -1.0159 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6048 3.5565 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8839 2.3042 -0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7950 -0.9636 -1.9598 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3240 0.1819 -1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6324 4.7489 2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7005 3.2360 2.1568 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4886 3.1956 2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 27 1 0 0 0 0
2 16 2 0 0 0 0
3 31 1 0 0 0 0
3 33 1 0 0 0 0
4 10 1 0 0 0 0
4 15 1 0 0 0 0
4 16 1 0 0 0 0
5 16 1 0 0 0 0
5 18 1 0 0 0 0
5 23 1 0 0 0 0
6 21 1 0 0 0 0
6 22 1 0 0 0 0
6 25 1 0 0 0 0
7 15 2 0 0 0 0
7 26 1 0 0 0 0
8 24 1 0 0 0 0
8 26 2 0 0 0 0
9 26 1 0 0 0 0
9 28 1 0 0 0 0
9 59 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 34 1 0 0 0 0
11 13 1 0 0 0 0
11 35 1 0 0 0 0
11 36 1 0 0 0 0
12 14 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 41 1 0 0 0 0
14 42 1 0 0 0 0
15 18 1 0 0 0 0
17 19 1 0 0 0 0
17 20 1 0 0 0 0
17 43 1 0 0 0 0
18 24 2 0 0 0 0
19 21 1 0 0 0 0
19 44 1 0 0 0 0
19 45 1 0 0 0 0
20 22 1 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
23 52 1 0 0 0 0
23 53 1 0 0 0 0
23 54 1 0 0 0 0
24 55 1 0 0 0 0
25 56 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
27 29 2 0 0 0 0
27 30 1 0 0 0 0
28 31 2 0 0 0 0
28 32 1 0 0 0 0
29 31 1 0 0 0 0
29 60 1 0 0 0 0
30 32 2 0 0 0 0
30 61 1 0 0 0 0
32 62 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
33 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
9-cyclopentyl-2-[2-methoxy-4-(1-methylpiperidin-4-yl)oxyanilino]-7-methylpurin-8-one
4.2 InChl
InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
4.3 InChlKey
YUKWVHPTFRQHMF-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1CCC(CC1)OC2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(C(=O)N4C)C5CCCC5)OC
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
