3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
56 60 0 0 0 0 0 0 0999 V2000
-3.7012 0.5358 -0.2321 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8259 -2.0522 2.2498 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3511 -2.4205 -2.0272 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4727 -1.3298 0.9664 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4497 1.4285 -0.0474 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.0244 -0.0322 1.2910 N 0 0 0 0 0 0 0 0 0 0 0 0
1.9316 3.5997 -1.0443 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3293 1.5486 -1.0458 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8795 -3.5940 1.3899 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4042 0.5178 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9173 -2.9926 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4805 -2.6122 2.5087 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2828 -0.6469 0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0361 -0.9097 1.4953 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9550 -2.1802 -0.4952 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5750 -1.8348 -1.7939 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3022 -0.5938 0.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8084 0.9791 -2.3833 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4781 2.2353 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0545 -3.1223 -0.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2901 1.0662 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1849 -1.7040 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3666 -1.0338 -2.6247 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8169 1.9688 0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9871 -0.9019 -0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5823 -0.5732 -2.1112 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8128 2.0993 1.3113 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9217 2.7345 -0.8005 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8680 2.9790 1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8809 3.6997 -0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9483 3.1417 2.1056 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5705 2.3107 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1752 -4.4369 1.3932 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8608 -4.0213 1.6311 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4413 -3.1633 3.4553 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2381 -1.8300 2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6275 -2.6549 2.4043 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3401 -0.8316 0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2001 1.7766 -3.0238 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9849 0.4921 -2.9173 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6029 0.2370 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1339 2.6475 0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8842 3.0597 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2977 1.5404 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9989 -3.6486 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1724 -2.3419 -2.8882 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5145 -1.9493 1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0517 -0.7763 -3.6304 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9357 -0.5298 -0.4409 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2202 0.0527 -2.7299 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7806 1.5293 2.2372 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1903 2.6812 -1.6017 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6783 4.4007 -0.3137 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6841 2.3380 2.0019 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4641 4.1007 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5396 3.1180 3.1215 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 1 0 0 0 0
1 10 1 0 0 0 0
1 17 1 0 0 0 0
2 12 1 0 0 0 0
2 14 1 0 0 0 0
2 37 1 0 0 0 0
3 16 1 0 0 0 0
3 20 1 0 0 0 0
3 46 1 0 0 0 0
4 13 1 0 0 0 0
4 17 2 0 0 0 0
5 10 2 0 0 0 0
5 21 1 0 0 0 0
6 14 1 0 0 0 0
6 21 2 0 0 0 0
7 28 1 0 0 0 0
7 30 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
8 32 1 0 0 0 0
9 11 1 0 0 0 0
9 12 1 0 0 0 0
9 33 1 0 0 0 0
9 34 1 0 0 0 0
10 13 1 0 0 0 0
11 15 1 0 0 0 0
11 20 2 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 14 2 0 0 0 0
15 16 1 0 0 0 0
15 22 2 0 0 0 0
16 23 2 0 0 0 0
17 38 1 0 0 0 0
18 39 1 0 0 0 0
18 40 1 0 0 0 0
18 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
21 24 1 0 0 0 0
22 25 1 0 0 0 0
22 47 1 0 0 0 0
23 26 1 0 0 0 0
23 48 1 0 0 0 0
24 27 1 0 0 0 0
24 28 2 0 0 0 0
25 26 2 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
27 29 2 0 0 0 0
27 51 1 0 0 0 0
28 52 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 53 1 0 0 0 0
31 54 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-[2-(1H-indol-3-yl)ethyl]-2-(5-methylpyridin-3-yl)-9-propan-2-ylpurin-6-amine
4.2 InChl
InChI=1S/C24H25N7/c1-15(2)31-14-28-21-23(26-9-8-17-13-27-20-7-5-4-6-19(17)20)29-22(30-24(21)31)18-10-16(3)11-25-12-18/h4-7,10-15,27H,8-9H2,1-3H3,(H,26,29,30)
4.3 InChlKey
ABXIUYMKZDZUDC-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=CN=C1)C2=NC(=C3C(=N2)N(C=N3)C(C)C)NCCC4=CNC5=CC=CC=C54
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
