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
1.0115 3.9509 2.3623 Br 0 0 0 0 0 0 0 0 0 0 0 0
-0.6033 0.2441 1.7612 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4549 -4.1200 0.2625 O 0 0 0 0 0 0 0 0 0 0 0 0
4.3895 -0.1842 -0.2050 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1425 -0.1403 0.6187 N 0 0 0 0 0 0 0 0 0 0 0 0
6.0368 2.3435 -2.4244 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7840 -2.0225 -0.3892 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6522 -3.2226 -0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0527 -1.9361 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8538 0.0815 1.2146 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.4541 -1.4512 -0.6014 N 0 0 0 0 0 0 0 0 0 0 0 0
5.7313 1.6412 -1.1795 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6258 0.6048 -1.4215 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9975 0.9806 -0.6303 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5674 -0.8248 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6703 0.2024 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1518 -0.8126 -0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0666 -0.9802 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4859 -2.1237 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2026 1.2019 1.1531 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2374 -0.7877 1.2039 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6739 -3.1687 0.3758 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4102 -1.8361 1.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5799 2.2122 0.2311 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1464 -4.4184 -0.7934 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2987 -1.0146 0.6588 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0338 3.3947 0.5646 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6510 0.8218 0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2580 -0.6872 -1.3648 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8910 0.4672 -0.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4166 4.3911 -0.3689 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2674 1.9714 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7264 1.2489 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4304 -1.1738 -2.7678 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0996 2.7539 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3295 2.3926 -1.2159 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3719 2.3756 -0.4468 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7062 1.1149 -1.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9055 -0.0768 -2.2360 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7586 1.7380 -0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4296 0.2992 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9300 -1.6184 -0.2682 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3031 -1.2919 1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5700 -0.3020 1.0096 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3500 0.9035 1.4212 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7343 3.0657 -2.2491 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2032 2.8237 -2.7610 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7285 1.1705 2.1386 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2537 1.4614 1.3179 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8567 -2.8288 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3635 -1.3850 2.5464 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5827 1.9573 -0.8281 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0095 -4.8045 -0.2424 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4466 -4.1552 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3815 -5.1975 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6353 4.5614 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9485 5.3473 -0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4535 4.0388 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1034 2.2761 1.9448 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9229 0.9895 -2.7663 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8569 -2.0922 -2.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4810 -1.4036 -2.9725 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0694 -0.4287 -3.4840 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5664 3.6453 0.5161 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9754 2.9991 -1.8434 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-[(Z)-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-XBNGYDHASA-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
