3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 64 0 0 0 0 0 0 0999 V2000
-2.2997 -1.8868 2.5984 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-7.9659 1.6841 -0.1555 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6.0832 1.5938 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0
2.4444 0.9054 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0
5.9787 -1.3633 -0.5569 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3386 -0.4267 2.0143 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1154 2.9123 -0.0501 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1729 0.6002 -0.1095 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2486 -0.5254 -0.1036 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3247 2.8760 -0.0740 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0673 -0.3430 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6338 0.6089 -1.1582 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8417 -1.0172 0.5917 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5690 1.6062 -0.6953 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7803 -0.0063 1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8681 0.3861 1.0102 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2011 1.5492 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1687 -0.7490 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0011 0.8238 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 -1.8005 -1.6365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1840 1.5420 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5614 -0.6256 -0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1157 3.4782 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5449 0.8568 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2871 -1.8778 -0.1393 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2055 0.9966 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2301 0.9683 1.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6686 -2.5269 1.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6052 -2.4315 -1.3789 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5767 1.2530 -1.3445 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6012 1.2251 1.0713 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3689 -3.7315 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3060 -3.6359 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2744 1.3675 -0.1420 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6877 -4.2860 -0.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2238 0.0285 -1.9964 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4590 1.2092 -1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1019 -1.6530 1.4461 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3797 -1.6841 -0.1507 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2232 2.1529 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9755 2.3519 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1418 0.5759 1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9029 -0.5637 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5084 -1.9227 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9343 -0.1214 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7289 -0.1398 -0.4076 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8912 -0.0451 2.7748 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1940 -1.4310 2.0210 H 0 0 0 0 0 0 0 0 0 0 0 0
8.4683 -2.4604 -0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0
7.6786 -2.4179 -2.4159 H 0 0 0 0 0 0 0 0 0 0 0 0
9.0255 -1.3234 -2.0655 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1313 4.5628 -0.0421 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6732 0.9098 -2.2774 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7174 0.8693 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3157 -1.9388 -2.3043 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0883 1.3613 -2.2974 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1314 1.3134 2.0160 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6742 -4.2513 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5544 -4.0675 -2.4104 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2332 -5.2237 -0.3231 H 0 0 0 0 0 0 0 0 0 0 0 0
1 28 1 0 0 0 0
2 34 1 0 0 0 0
3 16 2 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 44 1 0 0 0 0
6 16 1 0 0 0 0
6 47 1 0 0 0 0
6 48 1 0 0 0 0
7 17 2 0 0 0 0
7 23 1 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 24 1 0 0 0 0
9 19 1 0 0 0 0
9 22 2 0 0 0 0
10 21 1 0 0 0 0
10 23 2 0 0 0 0
11 12 1 0 0 0 0
11 13 1 0 0 0 0
11 16 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 15 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
17 19 1 0 0 0 0
18 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
19 21 2 0 0 0 0
20 49 1 0 0 0 0
20 50 1 0 0 0 0
20 51 1 0 0 0 0
22 25 1 0 0 0 0
23 52 1 0 0 0 0
24 26 2 0 0 0 0
24 27 1 0 0 0 0
25 28 1 0 0 0 0
25 29 2 0 0 0 0
26 30 1 0 0 0 0
26 53 1 0 0 0 0
27 31 2 0 0 0 0
27 54 1 0 0 0 0
28 32 2 0 0 0 0
29 33 1 0 0 0 0
29 55 1 0 0 0 0
30 34 2 0 0 0 0
30 56 1 0 0 0 0
31 34 1 0 0 0 0
31 57 1 0 0 0 0
32 35 1 0 0 0 0
32 58 1 0 0 0 0
33 35 2 0 0 0 0
33 59 1 0 0 0 0
35 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(ethylamino)piperidine-4-carboxamide
4.2 InChl
InChI=1S/C25H25Cl2N7O/c1-2-31-25(24(28)35)11-13-33(14-12-25)22-20-23(30-15-29-22)34(17-9-7-16(26)8-10-17)21(32-20)18-5-3-4-6-19(18)27/h3-10,15,31H,2,11-14H2,1H3,(H2,28,35)
4.3 InChlKey
UNAZAADNBYXMIV-UHFFFAOYSA-N
4.4 Canonical SMILES
CCNC1(CCN(CC1)C2=NC=NC3=C2N=C(N3C4=CC=C(C=C4)Cl)C5=CC=CC=C5Cl)C(=O)N
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
