3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
53 57 0 0 0 0 0 0 0999 V2000
2.6341 -2.0811 1.6419 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.1350 -1.7131 1.3980 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.9327 1.3775 -0.7542 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0522 1.4006 0.1716 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8949 0.1223 0.6459 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2051 2.0186 -0.4845 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6486 1.8184 -0.6994 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5557 -0.1798 0.3256 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6232 2.4753 0.9876 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9065 0.8487 -0.8946 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3161 1.2321 0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9301 2.0044 1.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3893 0.9309 -0.6089 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8836 1.4898 0.5794 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2373 0.2132 0.4134 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3996 1.3817 -0.2796 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2157 -0.9435 1.3483 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2999 -0.6676 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2933 0.4335 -1.5598 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2652 1.5194 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2045 -2.0405 0.4079 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7957 1.0391 -0.4061 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6676 0.4801 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1531 1.0204 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7705 3.0711 -1.4344 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7241 -0.9970 0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4726 -2.6042 0.4773 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7161 -2.4769 -0.5379 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8260 -3.6190 -0.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3627 -3.4918 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9084 -4.0628 -1.3641 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9276 2.7674 1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7900 3.3588 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7113 1.4182 -1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6430 -0.1934 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7331 1.2007 2.3388 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3792 2.8417 2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8759 -1.3445 2.1234 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6133 -0.4780 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9273 0.0015 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6563 1.9335 1.7395 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3580 0.0903 -2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2226 1.0513 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3904 3.8871 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 3.2829 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1809 3.0028 -2.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4721 -1.9059 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2193 -1.2687 -0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4217 -0.3970 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7141 -2.0820 -0.6456 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8127 -4.0738 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0762 -3.8379 -2.1694 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1836 -4.8527 -2.0568 H 0 0 0 0 0 0 0 0 0 0 0 0
1 27 1 0 0 0 0
2 18 2 0 0 0 0
3 22 2 0 0 0 0
4 9 1 0 0 0 0
4 10 1 0 0 0 0
4 11 1 0 0 0 0
5 11 1 0 0 0 0
5 15 1 0 0 0 0
5 17 1 0 0 0 0
6 11 2 0 0 0 0
6 16 1 0 0 0 0
7 16 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 18 1 0 0 0 0
8 22 1 0 0 0 0
8 26 1 0 0 0 0
9 12 1 0 0 0 0
9 32 1 0 0 0 0
9 33 1 0 0 0 0
10 13 1 0 0 0 0
10 34 1 0 0 0 0
10 35 1 0 0 0 0
12 14 1 0 0 0 0
12 36 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 19 2 0 0 0 0
14 20 2 0 0 0 0
15 16 2 0 0 0 0
15 18 1 0 0 0 0
17 21 1 0 0 0 0
17 38 1 0 0 0 0
17 39 1 0 0 0 0
19 23 1 0 0 0 0
19 40 1 0 0 0 0
20 24 1 0 0 0 0
20 41 1 0 0 0 0
21 27 1 0 0 0 0
21 28 2 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 43 1 0 0 0 0
25 44 1 0 0 0 0
25 45 1 0 0 0 0
25 46 1 0 0 0 0
26 47 1 0 0 0 0
26 48 1 0 0 0 0
26 49 1 0 0 0 0
27 29 2 0 0 0 0
28 30 1 0 0 0 0
28 50 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
30 31 2 0 0 0 0
30 52 1 0 0 0 0
31 53 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
7-[(2-chlorophenyl)methyl]-8-(3,4-dihydro-1H-isoquinolin-2-yl)-1,3-dimethylpurine-2,6-dione
4.2 InChl
InChI=1S/C23H22ClN5O2/c1-26-20-19(21(30)27(2)23(26)31)29(14-17-9-5-6-10-18(17)24)22(25-20)28-12-11-15-7-3-4-8-16(15)13-28/h3-10H,11-14H2,1-2H3
4.3 InChlKey
VMSXYDIKSQZPGZ-UHFFFAOYSA-N
4.4 Canonical SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCC4=CC=CC=C4C3)CC5=CC=CC=C5Cl
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
