3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 49 0 0 0 0 0 0 0999 V2000
1.9192 -1.5585 -1.3890 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0195 -1.7600 0.8831 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.4169 0.6274 0.7490 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8743 1.3268 -0.6013 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8987 0.2780 0.8208 N 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -1.6842 -0.2571 N 0 0 0 0 0 0 0 0 0 0 0 0
3.4958 2.2868 0.5900 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6995 0.7266 -1.2159 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7959 0.3503 -0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7768 0.9640 0.3764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6387 1.2030 -1.3370 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8099 -1.0253 -0.7331 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9135 -0.6071 0.5891 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3400 2.4743 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0425 -1.0983 0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5434 -0.2567 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5362 0.8187 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9172 0.9756 1.5958 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9992 0.3940 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1033 -3.1009 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3226 0.0232 -1.2337 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4831 -0.2090 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4619 0.4101 1.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9867 -2.0282 1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0413 0.3509 -1.6772 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2019 0.1188 0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7699 0.4761 -2.1429 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4317 2.1757 -1.7993 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6006 -0.5904 -0.2680 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7975 3.4090 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3194 1.7979 0.9959 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7371 0.3086 1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4604 1.3727 2.5075 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2621 -3.4806 -1.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1799 -3.6675 0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0298 -3.2465 -1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 0.9173 -2.2129 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1373 -0.0095 -1.9521 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6339 -0.4236 2.0743 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8836 0.4111 2.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.5014 0.1762 1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4366 1.4251 1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 -2.7678 0.4587 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0214 -2.2871 1.4289 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3895 -2.1241 2.0921 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8799 0.5671 -2.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4352 0.1350 1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0
1 12 2 0 0 0 0
2 15 2 0 0 0 0
3 17 2 0 0 0 0
4 9 1 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
5 10 1 0 0 0 0
5 15 1 0 0 0 0
5 18 1 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 20 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 17 1 0 0 0 0
8 19 1 0 0 0 0
8 37 1 0 0 0 0
9 10 2 0 0 0 0
9 12 1 0 0 0 0
11 17 1 0 0 0 0
11 27 1 0 0 0 0
11 28 1 0 0 0 0
13 16 1 0 0 0 0
13 23 1 0 0 0 0
13 24 1 0 0 0 0
13 29 1 0 0 0 0
14 30 1 0 0 0 0
16 21 2 0 0 0 0
16 22 1 0 0 0 0
18 31 1 0 0 0 0
18 32 1 0 0 0 0
18 33 1 0 0 0 0
19 25 2 0 0 0 0
19 26 1 0 0 0 0
20 34 1 0 0 0 0
20 35 1 0 0 0 0
20 36 1 0 0 0 0
21 25 1 0 0 0 0
21 38 1 0 0 0 0
22 26 2 0 0 0 0
22 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
24 44 1 0 0 0 0
24 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
4.2 InChl
InChI=1S/C18H21N5O3/c1-11(2)12-5-7-13(8-6-12)20-14(24)9-23-10-19-16-15(23)17(25)22(4)18(26)21(16)3/h5-8,10-11H,9H2,1-4H3,(H,20,24)
4.3 InChlKey
HEQDZPHDVAOBLN-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)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
