3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
78 82 0 1 0 0 0 0 0999 V2000
-5.1772 -2.2084 0.0638 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5868 -1.0888 -1.3625 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7224 0.5791 2.1647 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0968 3.3979 -0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.8485 2.3001 -0.0970 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7087 -0.0759 -0.4520 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7383 1.6300 0.8107 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6691 3.1327 -0.8346 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7799 3.3679 -0.8945 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9311 1.9803 0.7228 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7645 0.0298 -0.4917 N 0 0 0 0 0 0 0 0 0 0 0 0
4.6946 -0.7986 1.7700 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8543 1.2242 -1.0674 C 0 0 2 0 0 0 0 0 0 0 0 0
-3.4850 1.8525 -1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7271 2.1429 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0015 2.5759 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6402 3.1962 0.7516 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4520 2.3887 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5818 1.9130 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5958 2.8344 -0.4042 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2775 0.7061 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5870 -1.1191 -0.6526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7469 1.4070 1.2575 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0157 2.9528 -0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9998 -3.3751 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1800 1.5236 1.3247 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7419 4.3470 -1.9738 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1328 -0.6911 1.3558 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0388 -3.8024 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3697 -4.4675 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4008 -3.0337 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5728 0.1591 0.8368 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0150 -1.8346 1.0079 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1162 -1.1895 -0.9357 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0475 -2.0065 1.2917 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2749 -2.2724 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8706 -3.2261 0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3352 -1.4168 -2.2923 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1830 -3.0723 2.3313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6429 -3.5430 -0.5313 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7013 -2.6775 -2.7730 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8554 -3.7419 -1.8918 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3610 1.0698 -2.0282 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6014 2.7162 -2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8442 1.1247 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6687 1.6484 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9884 3.0359 -0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6173 3.2962 1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8662 1.7078 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7717 4.1577 0.2401 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1187 3.3979 1.6950 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9415 -0.2203 0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7606 0.8841 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3305 0.9385 1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0557 1.5076 2.4146 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9960 2.2210 1.1081 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1650 5.2168 -1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2619 3.8949 -2.8472 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7459 4.6755 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4102 -4.8304 -1.6044 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0377 -3.7686 -1.9613 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6943 -3.1990 -2.1488 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9457 -5.3979 0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3465 -4.6805 0.4814 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2957 -4.1438 1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9751 -3.9497 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0033 -2.4417 -0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3518 -2.4749 1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8414 -3.8962 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7096 -3.5273 -0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0534 -3.3652 0.0135 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2210 -0.6002 -3.0027 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2043 -3.4658 2.3529 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9655 -2.6748 3.3290 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4772 -3.8880 2.1447 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7700 -4.3916 0.1351 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8653 -2.8243 -3.8366 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1396 -4.7217 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0
1 22 1 0 0 0 0
1 25 1 0 0 0 0
2 22 2 0 0 0 0
3 23 2 0 0 0 0
4 24 2 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
5 18 1 0 0 0 0
6 13 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 18 1 0 0 0 0
7 19 1 0 0 0 0
7 21 1 0 0 0 0
8 18 2 0 0 0 0
8 20 1 0 0 0 0
9 20 1 0 0 0 0
9 24 1 0 0 0 0
9 27 1 0 0 0 0
10 23 1 0 0 0 0
10 24 1 0 0 0 0
10 26 1 0 0 0 0
11 32 2 0 0 0 0
11 34 1 0 0 0 0
12 32 1 0 0 0 0
12 35 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 43 1 0 0 0 0
14 44 1 0 0 0 0
14 45 1 0 0 0 0
15 16 1 0 0 0 0
15 46 1 0 0 0 0
15 47 1 0 0 0 0
16 17 1 0 0 0 0
16 48 1 0 0 0 0
16 49 1 0 0 0 0
17 50 1 0 0 0 0
17 51 1 0 0 0 0
19 20 2 0 0 0 0
19 23 1 0 0 0 0
21 28 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
25 29 1 0 0 0 0
25 30 1 0 0 0 0
25 31 1 0 0 0 0
26 32 1 0 0 0 0
26 55 1 0 0 0 0
26 56 1 0 0 0 0
27 57 1 0 0 0 0
27 58 1 0 0 0 0
27 59 1 0 0 0 0
28 33 3 0 0 0 0
29 60 1 0 0 0 0
29 61 1 0 0 0 0
29 62 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
30 65 1 0 0 0 0
31 66 1 0 0 0 0
31 67 1 0 0 0 0
31 68 1 0 0 0 0
33 37 1 0 0 0 0
34 36 1 0 0 0 0
34 38 2 0 0 0 0
35 36 1 0 0 0 0
35 39 1 0 0 0 0
36 40 2 0 0 0 0
37 69 1 0 0 0 0
37 70 1 0 0 0 0
37 71 1 0 0 0 0
38 41 1 0 0 0 0
38 72 1 0 0 0 0
39 73 1 0 0 0 0
39 74 1 0 0 0 0
39 75 1 0 0 0 0
40 42 1 0 0 0 0
40 76 1 0 0 0 0
41 42 2 0 0 0 0
41 77 1 0 0 0 0
42 78 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
tert-butyl N-[(3S)-1-[7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]carbamate
4.2 InChl
InChI=1S/C30H36N8O4/c1-7-8-16-37-24-25(34-27(37)36-15-11-12-20(17-36)32-28(40)42-30(3,4)5)35(6)29(41)38(26(24)39)18-23-31-19(2)21-13-9-10-14-22(21)33-23/h9-10,13-14,20H,11-12,15-18H2,1-6H3,(H,32,40)/t20-/m0/s1
4.3 InChlKey
PQEIZFATTRGTNW-FQEVSTJZSA-N
4.4 Canonical SMILES
CC#CCN1C2=C(N=C1N3CCCC(C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)C
4.5 lsomeric SMILES
CC#CCN1C2=C(N=C1N3CCC[C@@H](C3)NC(=O)OC(C)(C)C)N(C(=O)N(C2=O)CC4=NC5=CC=CC=C5C(=N4)C)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
