3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
55 58 0 0 0 0 0 0 0999 V2000
1.0427 -3.3304 2.7529 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.0781 -4.5386 -2.3889 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.7675 -1.6949 -0.0145 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.0655 2.4751 -1.7282 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.4720 -0.2266 1.2219 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1423 2.3768 -0.4220 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4101 0.7004 2.2893 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1636 1.9682 0.9833 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4369 0.3827 -0.8838 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5008 0.2214 0.4440 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2880 1.5666 0.3135 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6938 0.8616 1.5213 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2489 -1.5902 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3088 1.7733 2.6696 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5923 -0.4862 -0.1427 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2763 2.0958 1.5339 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2707 1.8039 -1.0603 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3971 -2.3416 0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1475 0.8968 1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8808 3.8062 -0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5929 -0.2264 -1.5340 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0849 1.2354 0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6548 -3.1466 1.0811 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6932 -2.2077 -0.6906 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4222 -3.8277 0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0741 -2.8886 -1.6354 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6710 1.0396 -1.2959 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3455 1.7375 0.2999 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1319 -3.6987 -1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5379 1.3530 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2123 2.0511 -0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8084 1.8588 -2.0683 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8458 -1.5497 2.6621 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2153 -2.0932 1.7554 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8718 1.4659 3.5583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7410 2.6687 2.9484 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6995 -0.2200 2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9164 2.9308 1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7163 2.4461 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7256 0.5553 2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5272 0.0422 0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6374 4.3074 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9007 3.9514 -1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8830 4.2488 0.4640 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6571 -1.3034 -1.3636 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5297 -0.0342 -2.6098 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5001 0.2542 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4932 -1.5994 -1.0826 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2477 -4.4599 0.4565 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1624 -2.7790 -2.6908 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6827 0.6477 -1.5196 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6684 1.8925 1.3255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2233 1.2036 -3.3715 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2015 2.4455 -0.5337 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4833 2.1031 -2.8834 H 0 0 0 0 0 0 0 0 0 0 0 0
1 23 1 0 0 0 0
2 29 1 0 0 0 0
3 15 2 0 0 0 0
4 17 2 0 0 0 0
5 10 1 0 0 0 0
5 12 1 0 0 0 0
5 13 1 0 0 0 0
6 11 1 0 0 0 0
6 17 1 0 0 0 0
6 20 1 0 0 0 0
7 12 1 0 0 0 0
7 14 1 0 0 0 0
7 37 1 0 0 0 0
8 11 1 0 0 0 0
8 12 2 0 0 0 0
9 15 1 0 0 0 0
9 17 1 0 0 0 0
9 21 1 0 0 0 0
10 11 2 0 0 0 0
10 15 1 0 0 0 0
13 18 1 0 0 0 0
13 33 1 0 0 0 0
13 34 1 0 0 0 0
14 16 1 0 0 0 0
14 35 1 0 0 0 0
14 36 1 0 0 0 0
16 19 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
18 23 2 0 0 0 0
18 24 1 0 0 0 0
19 22 1 0 0 0 0
19 40 1 0 0 0 0
19 41 1 0 0 0 0
20 42 1 0 0 0 0
20 43 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 27 2 0 0 0 0
22 28 1 0 0 0 0
23 25 1 0 0 0 0
24 26 2 0 0 0 0
24 48 1 0 0 0 0
25 29 2 0 0 0 0
25 49 1 0 0 0 0
26 29 1 0 0 0 0
26 50 1 0 0 0 0
27 30 1 0 0 0 0
27 51 1 0 0 0 0
28 31 2 0 0 0 0
28 52 1 0 0 0 0
30 32 2 0 0 0 0
30 53 1 0 0 0 0
31 32 1 0 0 0 0
31 54 1 0 0 0 0
32 55 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2,4-dichlorophenyl)methyl]-1,3-dimethyl-8-(3-phenylpropylamino)purine-2,6-dione
4.2 InChl
InChI=1S/C23H23Cl2N5O2/c1-28-20-19(21(31)29(2)23(28)32)30(14-16-10-11-17(24)13-18(16)25)22(27-20)26-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,26,27)
4.3 InChlKey
MLLPYFWGXFMRON-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)NCCCC3=CC=CC=C3)CC4=C(C=C(C=C4)Cl)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
