3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
46 48 0 0 0 0 0 0 0999 V2000
1.0685 4.8863 -0.7446 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-8.0134 -1.8968 0.5302 Cl 0 0 0 0 0 0 0 0 0 0 0 0
4.9381 0.8782 -0.5265 O 0 0 0 0 0 0 0 0 0 0 0 0
5.1777 -3.6280 0.4640 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9266 0.5458 -0.4466 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0374 -2.7048 0.2661 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9543 -1.4154 -0.0126 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0182 -1.3839 -0.0299 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4271 0.5095 -0.4314 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6463 -0.0678 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9392 -0.3478 -0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3169 -1.5411 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7510 -0.1440 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0714 1.9507 -0.7555 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3551 -0.1763 -0.2937 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4518 -2.6528 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3413 -3.9532 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1297 2.7826 0.4907 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7260 4.0553 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7097 0.6629 -0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0340 0.0238 -0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7793 4.8937 1.8726 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6964 2.1209 -0.8315 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0757 0.8050 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1702 -1.3261 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3159 0.2064 0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4105 -1.9246 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 -1.1585 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9972 2.0766 -1.3250 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 2.2355 -1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0339 -1.3458 -0.0408 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7122 -4.2080 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7171 -3.8226 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0446 -4.7706 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4206 1.5105 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5639 2.3038 1.3680 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2047 4.3355 2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4017 5.7803 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7748 5.2181 2.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0062 2.2649 -1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3756 2.7364 0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6707 2.4674 -1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9691 1.8619 0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3507 -1.9385 -0.7831 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1414 0.8143 0.8535 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5271 -2.9888 -0.3864 H 0 0 0 0 0 0 0 0 0 0 0 0
1 19 1 0 0 0 0
2 28 1 0 0 0 0
3 15 2 0 0 0 0
4 16 2 0 0 0 0
5 11 1 0 0 0 0
5 13 1 0 0 0 0
5 14 1 0 0 0 0
6 12 1 0 0 0 0
6 16 1 0 0 0 0
6 17 1 0 0 0 0
7 12 1 0 0 0 0
7 13 2 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 10 1 0 0 0 0
9 13 1 0 0 0 0
9 35 1 0 0 0 0
10 20 2 3 0 0 0
11 12 2 0 0 0 0
11 15 1 0 0 0 0
14 18 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
17 32 1 0 0 0 0
17 33 1 0 0 0 0
17 34 1 0 0 0 0
18 19 2 3 0 0 0
18 36 1 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 23 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 37 1 0 0 0 0
22 38 1 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 26 1 0 0 0 0
24 43 1 0 0 0 0
25 27 2 0 0 0 0
25 44 1 0 0 0 0
26 28 2 0 0 0 0
26 45 1 0 0 0 0
27 28 1 0 0 0 0
27 46 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-(3-chlorobut-2-enyl)-8-[2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-methylpurine-2,6-dione
4.2 InChl
InChI=1S/C18H18Cl2N6O2/c1-10(19)8-9-26-14-15(25(3)18(28)22-16(14)27)21-17(26)24-23-11(2)12-4-6-13(20)7-5-12/h4-8H,9H2,1-3H3,(H,21,24)(H,22,27,28)
4.3 InChlKey
LNZYYIGCTRTTPX-UHFFFAOYSA-N
4.4 Canonical SMILES
CC(=CCN1C2=C(N=C1NN=C(C)C3=CC=C(C=C3)Cl)N(C(=O)NC2=O)C)Cl
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
