3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
74 79 0 0 0 0 0 0 0999 V2000
7.7794 -0.4445 -1.3969 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9406 1.6363 -0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0473 -2.0507 0.2816 N 0 0 0 0 0 0 0 0 0 0 0 0
2.6712 -5.1880 0.0982 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6266 -0.3879 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3252 3.1650 -0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2602 0.1262 0.2899 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4235 2.3680 0.3017 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8472 1.1858 -0.0893 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.3273 1.0563 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8199 0.2206 0.7435 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4360 0.1303 -1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7148 -2.5750 0.4903 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0415 -1.1880 0.2044 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4026 -0.9636 -1.2533 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8095 -3.9861 1.0737 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0556 -2.5682 -0.8320 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3379 -4.6205 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5709 -4.6234 1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4368 -3.2038 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7803 0.9421 -0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6158 2.9669 -0.3065 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3272 -0.7018 0.1804 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7909 1.9080 -0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4898 1.4582 0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9637 2.2003 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1712 1.6893 1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6665 -0.2669 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2792 1.5140 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7055 1.8678 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3908 -0.7712 -1.4627 C 0 0 0 0 0 0 0 0 0 0 0 0
7.9647 0.9685 -1.3049 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8618 3.1271 -0.0286 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4367 1.1073 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2325 2.9607 0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8075 0.9410 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9813 1.9285 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1334 0.2252 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7767 0.6280 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8049 0.6706 -2.5590 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4732 -0.3122 -1.9579 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1789 -1.9608 1.2262 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8257 -1.7204 0.7503 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1180 -1.7732 0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2951 -1.8710 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.4376 -0.6126 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4299 -4.6214 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3093 -3.9564 2.0498 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1770 -1.5469 -1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5108 -3.1145 -1.5981 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8022 -5.2555 -0.8176 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1363 -4.0747 1.9916 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4536 -5.6503 1.5946 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9328 -3.2289 -1.6569 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0530 -2.5707 -0.0264 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8214 -2.6924 0.1542 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3565 3.7425 -0.4453 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5899 -6.1486 0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1620 -5.2305 -0.7939 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6879 3.3254 0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5693 2.6782 1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3742 1.0597 1.9819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6070 -0.5269 -0.3128 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0658 -0.7819 0.6659 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7467 1.0805 0.8381 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4223 2.6002 -0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3082 -1.8609 -1.5261 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9589 -0.3520 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5862 1.4475 -2.2162 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0413 1.1600 -1.2530 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5062 3.9825 -0.5974 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7686 0.3847 1.6841 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9219 3.6895 -0.2502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1618 0.0881 1.9969 H 0 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 32 1 0 0 0 0
2 10 1 0 0 0 0
2 21 1 0 0 0 0
2 22 1 0 0 0 0
3 13 1 0 0 0 0
3 23 1 0 0 0 0
3 56 1 0 0 0 0
4 18 1 0 0 0 0
4 58 1 0 0 0 0
4 59 1 0 0 0 0
5 21 2 0 0 0 0
5 23 1 0 0 0 0
6 22 2 0 0 0 0
6 24 1 0 0 0 0
7 23 2 0 0 0 0
7 25 1 0 0 0 0
8 25 1 0 0 0 0
8 26 1 0 0 0 0
8 60 1 0 0 0 0
9 27 1 0 0 0 0
9 28 1 0 0 0 0
9 29 1 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 37 1 0 0 0 0
11 14 1 0 0 0 0
11 38 1 0 0 0 0
11 39 1 0 0 0 0
12 15 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 16 1 0 0 0 0
13 17 1 0 0 0 0
13 42 1 0 0 0 0
14 15 1 0 0 0 0
14 43 1 0 0 0 0
14 44 1 0 0 0 0
15 45 1 0 0 0 0
15 46 1 0 0 0 0
16 19 1 0 0 0 0
16 47 1 0 0 0 0
16 48 1 0 0 0 0
17 20 1 0 0 0 0
17 49 1 0 0 0 0
17 50 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 51 1 0 0 0 0
19 52 1 0 0 0 0
19 53 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 24 1 0 0 0 0
22 57 1 0 0 0 0
24 25 2 0 0 0 0
26 33 2 0 0 0 0
26 34 1 0 0 0 0
27 30 1 0 0 0 0
27 61 1 0 0 0 0
27 62 1 0 0 0 0
28 31 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
29 32 1 0 0 0 0
29 65 1 0 0 0 0
29 66 1 0 0 0 0
30 35 2 0 0 0 0
30 36 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
32 69 1 0 0 0 0
32 70 1 0 0 0 0
33 35 1 0 0 0 0
33 71 1 0 0 0 0
34 36 2 0 0 0 0
34 72 1 0 0 0 0
35 73 1 0 0 0 0
36 74 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
4.2 InChl
InChI=1S/C27H38N8O/c28-20-7-11-22(12-8-20)31-27-32-25(24-26(33-27)35(18-29-24)23-3-1-2-4-23)30-21-9-5-19(6-10-21)17-34-13-15-36-16-14-34/h5-6,9-10,18,20,22-23H,1-4,7-8,11-17,28H2,(H2,30,31,32,33)
4.3 InChlKey
SAEGVASGMTZGFI-UHFFFAOYSA-N
4.4 Canonical SMILES
C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NC5=CC=C(C=C5)CN6CCOCC6
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
