3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
54 57 0 0 0 0 0 0 0999 V2000
0.4715 0.5566 1.9538 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2730 -3.7252 0.1851 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0248 0.5165 0.3817 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0773 -1.5853 1.0817 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6738 -2.6139 -0.4213 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6404 -1.2097 -0.8877 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0740 0.7183 -0.7590 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5781 -1.1860 -0.1140 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8018 0.1470 1.8809 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0349 -0.4166 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4363 -1.4618 -0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9690 -0.0069 -0.4634 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8221 -0.3879 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4420 -2.7207 0.2716 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1843 -1.6516 1.8129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0667 1.8092 1.0283 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1451 -3.7002 -1.2715 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2608 -0.8412 1.1505 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3097 0.6404 0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1250 1.6478 -1.9076 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1824 0.5955 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5412 -0.4644 -0.7136 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7623 0.8493 1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1883 2.7837 0.3686 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1881 1.3432 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9347 -0.7485 -2.0190 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3643 1.9493 2.0649 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5615 1.0375 -1.9935 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9340 -0.0096 -2.6591 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4702 3.5822 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5953 4.5528 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0155 -1.2835 2.8325 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5303 -2.6867 1.9019 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7787 1.6653 2.0752 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0964 2.1768 1.0470 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1106 -4.0526 -0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4431 -4.5378 -1.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2610 -3.3269 -2.2938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6234 1.6431 0.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1099 0.1824 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1557 0.0377 0.9510 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9855 1.4135 -2.5423 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2165 2.6779 -1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2185 1.5724 -2.5178 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6944 2.1661 -0.1917 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4589 -1.5630 -2.5620 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4372 1.7847 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9070 1.9945 3.0597 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2001 2.9202 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3377 1.6126 -2.4890 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2195 -0.2548 -3.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6329 5.5191 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8966 4.7076 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4425 4.2062 -0.8201 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 14 2 0 0 0 0
3 10 1 0 0 0 0
3 12 1 0 0 0 0
3 16 1 0 0 0 0
4 13 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
5 11 1 0 0 0 0
5 14 1 0 0 0 0
5 17 1 0 0 0 0
6 11 1 0 0 0 0
6 12 2 0 0 0 0
7 12 1 0 0 0 0
7 19 1 0 0 0 0
7 20 1 0 0 0 0
8 18 2 0 0 0 0
8 22 1 0 0 0 0
9 18 1 0 0 0 0
9 23 2 0 0 0 0
10 11 2 0 0 0 0
10 13 1 0 0 0 0
15 18 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 24 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
17 36 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
19 39 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 23 1 0 0 0 0
21 25 2 0 0 0 0
22 26 2 0 0 0 0
23 27 1 0 0 0 0
24 30 3 0 0 0 0
25 28 1 0 0 0 0
25 45 1 0 0 0 0
26 29 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
28 29 2 0 0 0 0
28 50 1 0 0 0 0
29 51 1 0 0 0 0
30 31 1 0 0 0 0
31 52 1 0 0 0 0
31 53 1 0 0 0 0
31 54 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-but-2-ynyl-8-(dimethylamino)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione
4.2 InChl
InChI=1S/C22H23N7O2/c1-6-7-12-28-18-19(25-21(28)26(3)4)27(5)22(31)29(20(18)30)13-17-23-14(2)15-10-8-9-11-16(15)24-17/h8-11H,12-13H2,1-5H3
4.3 InChlKey
ZKRHXTRPKXIHKJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CC#CCN1C2=C(N=C1N(C)C)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)C
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
