3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 56 0 0 0 0 0 0 0999 V2000
-0.6064 4.5573 -0.0394 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2961 1.5578 1.1672 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.7327 2.2169 -0.4196 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4744 3.2404 0.6040 N 0 0 0 0 0 0 0 0 0 0 0 0
2.8528 1.3105 -0.5349 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6670 -0.0700 -0.4035 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.8718 -0.2026 0.6240 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5185 1.9268 -1.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7059 1.2407 -0.1388 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7621 1.8778 0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1912 3.4856 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5749 1.5841 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9762 0.9672 0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1576 1.3480 -1.9598 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3328 4.2311 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8405 1.1271 0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0780 -0.5134 0.5614 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7785 -0.7235 0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6079 2.7273 -2.3948 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8111 -2.1416 -0.2464 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4078 -1.0917 1.6330 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8418 -1.2910 -0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5023 -2.4671 1.8448 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9363 -2.6665 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0302 -2.7902 -0.4650 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6234 -2.8784 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2666 -3.2546 0.9838 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0612 -4.1630 -0.7098 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6545 -4.2513 -0.5195 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8733 -4.8937 -0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8201 2.8230 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3671 1.0949 -1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8385 1.4730 1.2975 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9069 1.3685 -0.0855 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9402 0.6194 -2.1897 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2920 1.0460 -2.5533 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7090 1.5441 1.3518 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8590 5.2155 1.1591 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5185 3.9644 2.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2785 4.2639 0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8582 3.4942 -2.1816 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5290 3.0205 -1.8801 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8078 2.7386 -3.4710 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8118 -0.4907 2.3136 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3801 -0.8471 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9814 -2.9250 2.6806 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5338 -3.2793 -0.7576 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9731 -2.2484 -0.4609 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6575 -2.4099 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3409 -4.3254 1.1493 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0099 -4.6632 -0.8815 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7298 -4.8208 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8974 -5.9626 -0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 12 2 0 0 0 0
3 8 1 0 0 0 0
3 9 1 0 0 0 0
3 11 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
4 15 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 9 2 0 0 0 0
6 18 1 0 0 0 0
7 16 1 0 0 0 0
7 18 2 0 0 0 0
8 12 1 0 0 0 0
8 31 1 0 0 0 0
8 32 1 0 0 0 0
9 10 1 0 0 0 0
10 16 2 0 0 0 0
13 17 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 19 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
15 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 37 1 0 0 0 0
17 21 2 0 0 0 0
17 22 1 0 0 0 0
18 20 1 0 0 0 0
19 41 1 0 0 0 0
19 42 1 0 0 0 0
19 43 1 0 0 0 0
20 25 2 0 0 0 0
20 26 1 0 0 0 0
21 23 1 0 0 0 0
21 44 1 0 0 0 0
22 24 2 0 0 0 0
22 45 1 0 0 0 0
23 27 2 0 0 0 0
23 46 1 0 0 0 0
24 27 1 0 0 0 0
24 47 1 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
27 50 1 0 0 0 0
28 30 2 0 0 0 0
28 51 1 0 0 0 0
29 30 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
N-benzyl-N-ethyl-2-(7-methyl-8-oxo-2-phenylpurin-9-yl)acetamide
4.2 InChl
InChI=1S/C23H23N5O2/c1-3-27(15-17-10-6-4-7-11-17)20(29)16-28-22-19(26(2)23(28)30)14-24-21(25-22)18-12-8-5-9-13-18/h4-14H,3,15-16H2,1-2H3
4.3 InChlKey
NBMBIEOUVBHEBM-UHFFFAOYSA-N
4.4 Canonical SMILES
CCN(CC1=CC=CC=C1)C(=O)CN2C3=NC(=NC=C3N(C2=O)C)C4=CC=CC=C4
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
