3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 59 0 1 0 0 0 0 0999 V2000
-4.9425 2.2858 0.2892 F 0 0 0 0 0 0 0 0 0 0 0 0
-3.5683 -2.1053 -0.8874 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1244 -1.2052 0.0165 F 0 0 0 0 0 0 0 0 0 0 0 0
1.8151 2.8803 -0.1169 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9580 -1.3392 -1.3695 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5509 0.6229 -0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8302 -0.9275 0.8338 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7583 0.0218 0.3039 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5477 -1.3195 0.3003 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9451 -2.3066 1.0110 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8869 0.5484 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5292 0.3110 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6903 0.4969 -0.9599 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8759 0.3252 1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0653 -0.3657 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7284 -0.4418 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8967 -0.6235 0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3710 2.0232 -0.5430 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4355 2.9715 0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9747 2.3762 -1.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0153 3.1259 1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4443 -0.2354 0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4620 -1.0748 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7284 -0.0742 -0.0876 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1944 -1.4339 0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6077 -2.4947 0.9053 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2319 0.0983 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2297 0.9983 0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5301 -1.2360 -0.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.5484 0.5566 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8487 -1.6777 -0.4375 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8579 -0.7814 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9471 1.1505 0.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0081 1.5307 -1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7385 0.3671 -1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7420 0.0696 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2833 1.3441 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5137 0.6220 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3565 -1.4745 -1.5577 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8752 -0.1984 -2.6316 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8635 -0.5088 1.1616 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6043 -1.6677 0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1474 2.2352 -1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0703 2.6393 1.4659 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8141 3.9432 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3568 -1.7518 1.0980 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4710 1.5630 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8482 3.2001 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2951 2.3939 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2332 4.1248 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8033 -1.2518 -0.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2299 -3.4789 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8708 1.5534 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3340 1.2543 0.4327 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0899 -2.7192 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 29 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 21 1 0 0 0 0
5 15 1 0 0 0 0
5 51 1 0 0 0 0
6 18 1 0 0 0 0
6 22 1 0 0 0 0
6 24 1 0 0 0 0
7 12 1 0 0 0 0
7 23 1 0 0 0 0
7 46 1 0 0 0 0
8 22 2 0 0 0 0
8 23 1 0 0 0 0
9 24 2 0 0 0 0
9 25 1 0 0 0 0
10 23 2 0 0 0 0
10 26 1 0 0 0 0
11 24 1 0 0 0 0
11 27 1 0 0 0 0
11 53 1 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 33 1 0 0 0 0
13 16 1 0 0 0 0
13 34 1 0 0 0 0
13 35 1 0 0 0 0
14 17 1 0 0 0 0
14 36 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 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
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 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 47 1 0 0 0 0
20 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 25 1 0 0 0 0
25 26 2 0 0 0 0
26 52 1 0 0 0 0
27 28 2 0 0 0 0
27 29 1 0 0 0 0
28 30 1 0 0 0 0
29 31 2 0 0 0 0
30 32 2 0 0 0 0
30 54 1 0 0 0 0
31 32 1 0 0 0 0
31 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
4-[[9-[(3S)-oxolan-3-yl]-8-(2,4,6-trifluoroanilino)purin-2-yl]amino]cyclohexan-1-ol
4.2 InChl
InChI=1S/C21H23F3N6O2/c22-11-7-15(23)18(16(24)8-11)28-21-27-17-9-25-20(26-12-1-3-14(31)4-2-12)29-19(17)30(21)13-5-6-32-10-13/h7-9,12-14,31H,1-6,10H2,(H,27,28)(H,25,26,29)/t12?,13-,14?/m0/s1
4.3 InChlKey
IBGLGMOPHJQDJB-MOKVOYLWSA-N
4.4 Canonical SMILES
C1CC(CCC1NC2=NC=C3C(=N2)N(C(=N3)NC4=C(C=C(C=C4F)F)F)C5CCOC5)O
4.5 lsomeric SMILES
C1COC[C@H]1N2C3=NC(=NC=C3N=C2NC4=C(C=C(C=C4F)F)F)NC5CCC(CC5)O
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
