3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
63 66 0 0 0 0 0 0 0999 V2000
-3.6872 0.6690 -2.0317 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.4666 1.8447 -2.3546 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.1908 -0.2055 -3.0725 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9154 2.4190 1.2512 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8723 -3.4174 0.8087 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.5391 -0.2671 -0.8781 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.4131 -1.5557 1.5393 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9847 -1.3374 0.2789 N 0 0 0 0 0 0 0 0 0 0 0 0
4.4989 -2.2359 -0.1601 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2969 0.4762 -0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4113 -1.3661 -0.6486 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.2243 0.5066 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7935 -1.4306 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1559 -0.4193 0.9765 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7526 -2.3191 0.4711 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3107 1.1852 -1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3036 -2.4195 2.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1533 0.4078 -1.0125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0658 0.8166 -0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3806 2.3717 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1358 2.0030 0.4897 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1587 -0.0264 -0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2932 2.7804 0.4483 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3582 -0.4282 -0.5321 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2450 -1.7109 -0.0728 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6994 -0.2536 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3597 0.9428 -1.4217 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0151 -2.2766 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1752 1.7146 -0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0
4.9189 -3.5668 0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3127 2.2351 0.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6803 2.5748 2.6491 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9634 2.2886 3.3997 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8239 1.3107 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4909 0.9482 0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9937 -1.0950 0.3484 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3553 -2.0213 -1.1306 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6197 0.1594 1.7845 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9622 -0.7714 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4961 -2.7560 -0.2090 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1780 -3.1463 0.9051 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7619 -1.8599 3.1365 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7409 -3.2421 2.7688 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1041 -2.8475 1.6993 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0893 -0.5162 -1.5817 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2718 2.9926 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3599 3.7107 1.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0329 0.6514 -2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6181 1.6177 -1.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0583 -1.6288 0.5791 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9667 1.0753 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6682 2.5623 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3553 -4.2851 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9887 -3.6808 0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7184 -3.7087 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4843 2.8431 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8988 1.4202 1.3766 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9132 2.8621 1.4422 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3571 3.6034 2.8424 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1007 1.8871 2.9967 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7611 2.9629 3.0709 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8218 2.4081 4.4774 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3074 1.2685 3.1985 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0 0 0 0
1 3 2 0 0 0 0
1 6 1 0 0 0 0
1 16 1 0 0 0 0
4 21 1 0 0 0 0
4 32 1 0 0 0 0
5 28 2 0 0 0 0
6 12 1 0 0 0 0
6 13 1 0 0 0 0
7 14 1 0 0 0 0
7 15 1 0 0 0 0
7 17 1 0 0 0 0
8 22 1 0 0 0 0
8 28 1 0 0 0 0
8 50 1 0 0 0 0
9 11 1 0 0 0 0
9 25 1 0 0 0 0
9 30 1 0 0 0 0
10 22 2 0 0 0 0
10 24 1 0 0 0 0
11 26 2 0 0 0 0
12 14 1 0 0 0 0
12 34 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 36 1 0 0 0 0
13 37 1 0 0 0 0
14 38 1 0 0 0 0
14 39 1 0 0 0 0
15 40 1 0 0 0 0
15 41 1 0 0 0 0
16 18 2 0 0 0 0
16 20 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 19 1 0 0 0 0
18 45 1 0 0 0 0
19 21 2 0 0 0 0
19 22 1 0 0 0 0
20 23 2 0 0 0 0
20 46 1 0 0 0 0
21 23 1 0 0 0 0
23 47 1 0 0 0 0
24 25 2 0 0 0 0
24 26 1 0 0 0 0
25 28 1 0 0 0 0
26 27 1 0 0 0 0
27 29 1 0 0 0 0
27 48 1 0 0 0 0
27 49 1 0 0 0 0
29 31 1 0 0 0 0
29 51 1 0 0 0 0
29 52 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
31 56 1 0 0 0 0
31 57 1 0 0 0 0
31 58 1 0 0 0 0
32 33 1 0 0 0 0
32 59 1 0 0 0 0
32 60 1 0 0 0 0
33 61 1 0 0 0 0
33 62 1 0 0 0 0
33 63 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C22H30N6O4S/c1-5-7-17-19-20(27(4)25-17)22(29)24-21(23-19)16-14-15(8-9-18(16)32-6-2)33(30,31)28-12-10-26(3)11-13-28/h8-9,14H,5-7,10-13H2,1-4H3,(H,23,24,29)
4.3 InChlKey
BNRNXUUZRGQAQC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)C)OCC)C
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
