3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 59 0 0 0 0 0 0 0999 V2000
-6.9754 1.4710 -2.2367 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-6.9392 -1.6757 -2.9294 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.4954 5.0741 0.0989 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0026 2.3575 0.6104 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4757 -1.6405 0.0264 N 0 0 0 0 0 0 0 0 0 0 0 0
2.3675 0.5115 0.2288 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2122 0.2960 1.3534 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6114 -1.7926 2.1157 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9592 -2.9459 1.0092 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3928 0.1642 1.3004 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3619 -2.0073 0.8278 N 0 0 0 0 0 0 0 0 0 0 0 0
6.2526 -0.1640 -1.6325 N 0 0 0 0 0 0 0 0 0 0 0 0
6.6964 -1.4324 -1.6494 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3782 2.8460 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0176 3.1901 -0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4366 4.3209 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8309 4.6470 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2068 0.9795 0.7374 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4552 -0.8155 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5252 -1.6441 1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3683 -1.0421 1.4969 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8408 -1.2246 2.6425 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6558 -1.2719 -0.6357 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1315 -2.9094 0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8585 -1.0609 1.5879 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3015 -0.0029 0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2640 -1.3666 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0349 -0.0140 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7168 -2.1046 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1279 0.8945 -0.3901 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0936 -1.8833 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9470 0.3629 -1.3918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9317 -1.0010 -1.6926 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0558 0.8841 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0723 2.3068 1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7112 2.7130 -0.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 3.0891 -1.1314 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0337 2.8897 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4372 4.7182 0.6769 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2256 4.4670 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5094 5.2858 -0.2093 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0557 4.7954 1.4282 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4735 -2.7941 2.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6403 -0.2869 3.1748 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2377 -1.9174 3.3942 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7596 -3.7730 0.2363 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1629 1.0393 1.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5702 0.9587 -0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8290 -3.1730 -0.9202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1264 1.9510 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0755 -2.9451 -1.2272 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0133 0.9160 -1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2050 0.6547 -3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5399 1.8416 -2.1102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
2 33 1 0 0 0 0
3 16 1 0 0 0 0
3 17 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 18 1 0 0 0 0
5 19 1 0 0 0 0
5 23 1 0 0 0 0
5 24 1 0 0 0 0
6 18 1 0 0 0 0
6 19 2 0 0 0 0
7 18 2 0 0 0 0
7 21 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 43 1 0 0 0 0
9 20 1 0 0 0 0
9 24 2 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
10 47 1 0 0 0 0
11 25 2 0 0 0 0
11 27 1 0 0 0 0
12 13 1 0 0 0 0
12 28 1 0 0 0 0
12 34 1 0 0 0 0
13 29 2 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 17 1 0 0 0 0
15 37 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
22 25 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
23 28 2 0 0 0 0
23 29 1 0 0 0 0
24 46 1 0 0 0 0
26 27 1 0 0 0 0
26 30 2 0 0 0 0
27 31 2 0 0 0 0
28 48 1 0 0 0 0
29 49 1 0 0 0 0
30 32 1 0 0 0 0
30 50 1 0 0 0 0
31 33 1 0 0 0 0
31 51 1 0 0 0 0
32 33 2 0 0 0 0
34 52 1 0 0 0 0
34 53 1 0 0 0 0
34 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]-9-(1-methylpyrazol-4-yl)-2-morpholin-4-ylpurin-6-amine
4.2 InChl
InChI=1S/C21H20Cl2N10O/c1-31-10-12(8-26-31)33-11-25-18-19(29-21(30-20(18)33)32-2-4-34-5-3-32)24-9-17-27-15-6-13(22)14(23)7-16(15)28-17/h6-8,10-11H,2-5,9H2,1H3,(H,27,28)(H,24,29,30)
4.3 InChlKey
FSELUFUYNUNZKD-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C=C(C=N1)N2C=NC3=C(N=C(N=C32)N4CCOCC4)NCC5=NC6=CC(=C(C=C6N5)Cl)Cl
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
