3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
50 52 0 1 0 0 0 0 0999 V2000
2.1041 -1.4722 -1.4641 O 0 0 0 0 0 0 0 0 0 0 0 0
6.1645 -1.9433 0.8390 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1590 0.7195 0.7384 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1717 1.3773 -0.5561 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1315 0.1416 0.8520 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1387 -1.7325 -0.3178 N 0 0 0 0 0 0 0 0 0 0 0 0
3.8173 2.2164 0.6922 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4131 0.9593 -1.2386 N 0 0 0 0 0 0 0 0 0 0 0 0
-6.6607 -0.2415 0.5626 C 0 0 1 0 0 0 0 0 0 0 0 0
3.0483 0.3528 -0.3405 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0450 0.8930 0.4255 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2819 0.0740 0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.8233 -1.6689 1.1536 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9411 1.3373 -1.3092 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0088 -1.0051 -0.7777 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1489 0.7795 1.6120 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6781 2.4783 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2208 -1.2255 0.4887 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0610 0.3983 -1.2493 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2132 0.0447 0.9853 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7046 0.6637 -0.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 0.9666 -0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4333 -2.7619 0.1659 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7714 0.6933 -1.6917 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9238 0.3398 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1729 0.7542 1.6674 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2117 -3.1386 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.3542 -0.1684 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8705 -1.8195 1.4442 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2245 -1.7836 2.0652 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0518 0.6399 -2.1440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7813 2.3365 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0739 1.8017 1.2241 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.1980 0.5957 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5652 0.7284 2.5375 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1761 3.4362 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8821 0.4252 -1.9606 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3639 -0.2063 2.0316 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6476 -3.7464 0.5945 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0003 -2.6691 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3660 -2.7311 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6132 0.9442 -2.7375 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1606 0.2926 1.3048 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3219 1.1883 -2.2258 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6189 1.5833 1.1095 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9584 0.0387 1.9233 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7242 1.1313 2.5916 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3629 -3.4571 -1.3103 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2517 -3.7466 0.2084 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1386 -3.3002 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 2 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 10 1 0 0 0 0
4 14 1 0 0 0 0
4 17 1 0 0 0 0
5 11 1 0 0 0 0
5 18 1 0 0 0 0
5 26 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
6 27 1 0 0 0 0
7 11 1 0 0 0 0
7 17 2 0 0 0 0
8 21 1 0 0 0 0
8 22 1 0 0 0 0
8 44 1 0 0 0 0
9 12 1 0 0 0 0
9 13 1 0 0 0 0
9 16 1 0 0 0 0
9 28 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
12 19 2 0 0 0 0
12 20 1 0 0 0 0
13 23 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
14 22 1 0 0 0 0
14 31 1 0 0 0 0
14 32 1 0 0 0 0
16 33 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
19 24 1 0 0 0 0
19 37 1 0 0 0 0
20 25 2 0 0 0 0
20 38 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
23 39 1 0 0 0 0
23 40 1 0 0 0 0
23 41 1 0 0 0 0
24 42 1 0 0 0 0
25 43 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
26 47 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
27 50 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
4.2 InChl
InChI=1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)
4.3 InChlKey
ZUTUWJYMCADJHD-UHFFFAOYSA-N
4.4 Canonical SMILES
CCC(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
