3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 49 0 0 0 0 0 0 0999 V2000
-2.5519 -1.1655 -1.5377 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6078 -2.3164 0.5226 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.6344 0.4283 0.7502 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9444 1.5334 -0.2927 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.7978 -0.1614 0.8275 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5775 -1.7648 -0.5164 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.7063 2.0394 0.9760 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6671 1.3225 -0.9875 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9996 1.2403 -1.4665 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2582 0.8311 -1.1534 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.7135 0.4064 -0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7843 0.7432 0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5178 -0.8751 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6950 1.7120 -0.9924 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7310 -1.4745 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5836 2.4889 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9177 0.2452 1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4677 -3.1056 -1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5101 1.0709 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9751 0.8942 -0.6583 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1430 0.1370 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4516 0.0892 -0.0424 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8167 -0.2981 0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4237 -0.2794 0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1570 -1.6492 0.2813 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7967 0.6778 0.3940 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4775 -2.0243 0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1171 0.3027 0.6417 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4576 -1.0483 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8039 1.2953 -1.9991 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5124 2.7885 -1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1867 3.4867 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4287 1.0897 1.1951 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6342 -0.5686 1.8042 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5355 0.5468 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5313 -3.5565 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4275 -3.0232 -2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3025 -3.7508 -0.8008 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6106 1.8752 -1.8395 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3673 -0.1689 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5964 -0.8721 1.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4094 -2.4260 0.1384 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5502 1.7360 0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7429 -3.0762 0.5805 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8803 1.0625 0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0
9.4857 -1.3403 0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0
1 13 2 0 0 0 0
2 15 2 0 0 0 0
3 19 2 0 0 0 0
4 11 1 0 0 0 0
4 14 1 0 0 0 0
4 16 1 0 0 0 0
5 12 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 13 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 12 1 0 0 0 0
7 16 2 0 0 0 0
8 19 1 0 0 0 0
8 20 1 0 0 0 0
8 39 1 0 0 0 0
9 10 1 0 0 0 0
9 20 2 0 0 0 0
10 22 2 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
14 19 1 0 0 0 0
14 30 1 0 0 0 0
14 31 1 0 0 0 0
16 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
17 35 1 0 0 0 0
18 36 1 0 0 0 0
18 37 1 0 0 0 0
18 38 1 0 0 0 0
20 21 1 0 0 0 0
21 24 2 0 0 0 0
21 40 1 0 0 0 0
22 23 1 0 0 0 0
22 24 1 0 0 0 0
23 25 2 0 0 0 0
23 26 1 0 0 0 0
24 41 1 0 0 0 0
25 27 1 0 0 0 0
25 42 1 0 0 0 0
26 28 2 0 0 0 0
26 43 1 0 0 0 0
27 29 2 0 0 0 0
27 44 1 0 0 0 0
28 29 1 0 0 0 0
28 45 1 0 0 0 0
29 46 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-(6-phenylpyridazin-3-yl)acetamide
4.2 InChl
InChI=1S/C19H17N7O3/c1-24-17-16(18(28)25(2)19(24)29)26(11-20-17)10-15(27)21-14-9-8-13(22-23-14)12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,21,23,27)
4.3 InChlKey
QTRXIFVSTWXRJJ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NN=C(C=C3)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
