3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 57 0 1 0 0 0 0 0999 V2000
4.1942 -1.0078 1.4341 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.7733 -4.3365 2.1009 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5298 2.1460 0.5313 O 0 0 0 0 0 0 0 0 0 0 0 0
6.4560 0.1349 -0.5254 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4865 -2.4608 0.1556 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3067 1.3595 0.0151 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.0384 -0.7107 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6363 -0.2800 0.0641 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.6334 2.8311 -0.0506 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2716 1.9324 -0.0258 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.1524 -3.0339 0.1709 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4508 -3.0417 -1.2532 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2148 -4.4308 0.7941 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3932 -3.8043 -2.2794 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8835 -3.5873 -1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6572 0.8521 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1557 0.6246 0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7305 -1.1024 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1299 1.5554 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8300 1.0599 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9412 2.6784 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4148 1.3017 1.2905 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4227 1.1994 -1.2384 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6664 1.7157 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1972 0.5998 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5116 2.6185 -0.6677 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5756 0.3862 0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8901 2.4050 -0.6658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4220 1.2887 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8683 1.1067 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4840 -2.4297 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5114 -2.0035 -1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2914 -3.0765 0.1375 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7800 -4.8737 0.8925 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8498 -5.1073 0.2138 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4561 -4.8710 -2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0502 -3.7153 -3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4105 -3.4056 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4931 -3.0830 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9135 -4.6644 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3568 -3.4166 -2.2231 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5857 -0.2421 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6636 3.4829 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8659 1.0299 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4003 0.8265 1.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5646 2.3868 1.3040 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5728 2.2799 -1.3386 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4085 0.7224 -1.2400 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8794 0.8547 -2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0130 2.9005 -0.1967 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7977 -5.2374 2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5602 -0.0960 1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1092 3.4911 -1.1759 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5353 3.1158 -1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5020 2.0168 0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 13 1 0 0 0 0
2 51 1 0 0 0 0
3 30 1 0 0 0 0
3 55 1 0 0 0 0
4 30 2 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 33 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
6 21 1 0 0 0 0
7 17 2 0 0 0 0
7 18 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 19 1 0 0 0 0
9 21 2 0 0 0 0
10 20 1 0 0 0 0
10 24 1 0 0 0 0
10 50 1 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 15 1 0 0 0 0
12 32 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 22 1 0 0 0 0
16 23 1 0 0 0 0
16 42 1 0 0 0 0
17 19 1 0 0 0 0
19 20 2 0 0 0 0
21 43 1 0 0 0 0
22 44 1 0 0 0 0
22 45 1 0 0 0 0
22 46 1 0 0 0 0
23 47 1 0 0 0 0
23 48 1 0 0 0 0
23 49 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 27 1 0 0 0 0
25 52 1 0 0 0 0
26 28 2 0 0 0 0
26 53 1 0 0 0 0
27 29 2 0 0 0 0
28 29 1 0 0 0 0
28 54 1 0 0 0 0
29 30 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-chloro-4-[[2-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]benzoic acid
4.2 InChl
InChI=1S/C20H25ClN6O3/c1-10(2)15(8-28)24-20-25-17(16-18(26-20)27(9-22-16)11(3)4)23-12-5-6-13(19(29)30)14(21)7-12/h5-7,9-11,15,28H,8H2,1-4H3,(H,29,30)(H2,23,24,25,26)/t15-/m0/s1
4.3 InChlKey
ZKDXRFMOHZVXSG-HNNXBMFYSA-N
4.4 Canonical SMILES
CC(C)C(CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
4.5 lsomeric SMILES
CC(C)[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NC3=CC(=C(C=C3)C(=O)O)Cl
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
