3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
1.3772 4.6629 -0.2994 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.5732 0.1124 2.0831 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.0012 -3.8464 0.0082 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2137 -0.5078 -0.2999 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0389 -0.3651 0.6896 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0026 2.1583 -2.2287 N 0 0 0 0 0 0 0 0 0 0 0 0
2.4020 -2.1185 -0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0
0.1675 -3.1205 -0.3945 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.3098 -1.8642 1.0564 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7322 -0.8859 -0.2911 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8470 0.3704 1.7620 N 0 0 0 0 0 0 0 0 0 0 0 0
5.6937 1.3019 -1.0852 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4655 0.4363 -1.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9071 0.4357 -0.7408 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3449 -1.3536 0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5696 -0.4971 0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9258 -1.0270 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8789 -1.0854 0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1282 -2.1520 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2822 0.8615 1.4156 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3602 -0.8495 1.3493 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1121 -3.0107 0.2049 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6137 -1.7104 1.6942 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7246 2.0643 0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4824 -4.2384 -1.2757 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4544 -0.6710 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2352 3.3081 0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4843 0.0411 -0.9096 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5981 1.2794 1.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9554 1.1759 -0.2293 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4647 3.7843 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8215 -0.0973 -2.2538 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7412 2.1387 -0.8862 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0350 2.4386 1.9491 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6025 0.8557 -2.9142 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0630 1.9752 -2.2298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4655 1.9424 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5920 1.0819 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6159 -0.1311 -2.3251 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7611 1.0657 -0.4638 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2144 -0.1592 -1.6108 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5752 -2.0642 -0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0865 -1.9375 0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4266 -1.1435 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3775 0.0999 1.3184 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7872 2.7671 -1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2107 2.7699 -2.4227 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8171 0.7589 2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3585 0.9468 1.5896 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1620 -2.6583 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4572 -1.4316 2.7436 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8007 1.8902 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3273 -4.7940 -0.8572 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7496 -3.8486 -2.2628 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3673 -4.9172 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2257 4.1033 0.6766 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2293 4.6316 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9129 3.0130 2.0286 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4734 -0.9645 -2.8120 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1138 3.0222 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6578 2.3449 2.9736 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6462 3.3781 1.5435 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1271 2.4857 2.0069 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8490 0.7204 -3.9633 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6696 2.7165 -2.7409 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 21 2 0 0 0 0
3 22 2 0 0 0 0
4 13 1 0 0 0 0
4 15 1 0 0 0 0
4 17 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
5 20 1 0 0 0 0
6 12 1 0 0 0 0
6 46 1 0 0 0 0
6 47 1 0 0 0 0
7 17 2 0 0 0 0
7 19 1 0 0 0 0
8 19 1 0 0 0 0
8 22 1 0 0 0 0
8 25 1 0 0 0 0
9 21 1 0 0 0 0
9 22 1 0 0 0 0
9 23 1 0 0 0 0
10 26 2 0 0 0 0
10 28 1 0 0 0 0
11 26 1 0 0 0 0
11 29 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 37 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 16 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 16 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
18 19 2 0 0 0 0
18 21 1 0 0 0 0
20 24 1 0 0 0 0
20 48 1 0 0 0 0
20 49 1 0 0 0 0
23 26 1 0 0 0 0
23 50 1 0 0 0 0
23 51 1 0 0 0 0
24 27 2 0 0 0 0
24 52 1 0 0 0 0
25 53 1 0 0 0 0
25 54 1 0 0 0 0
25 55 1 0 0 0 0
27 31 1 0 0 0 0
28 30 1 0 0 0 0
28 32 2 0 0 0 0
29 30 1 0 0 0 0
29 34 1 0 0 0 0
30 33 2 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 35 1 0 0 0 0
32 59 1 0 0 0 0
33 36 1 0 0 0 0
33 60 1 0 0 0 0
34 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
35 36 2 0 0 0 0
35 64 1 0 0 0 0
36 65 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
8-[(3R)-3-aminopiperidin-1-yl]-7-[(E)-3-bromobut-2-enyl]-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
4.2 InChl
InChI=1S/C25H29BrN8O2/c1-15(26)10-12-33-21-22(30-24(33)32-11-6-7-17(27)13-32)31(3)25(36)34(23(21)35)14-20-28-16(2)18-8-4-5-9-19(18)29-20/h4-5,8-10,17H,6-7,11-14,27H2,1-3H3/b15-10+/t17-/m1/s1
4.3 InChlKey
KOVUTSTYXMWMHQ-IUYQLWOBSA-N
4.4 Canonical SMILES
CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4CC=C(C)Br)N5CCCC(C5)N)N(C3=O)C
4.5 lsomeric SMILES
CC1=NC(=NC2=CC=CC=C12)CN3C(=O)C4=C(N=C(N4C/C=C(\C)/Br)N5CCC[C@H](C5)N)N(C3=O)C
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
