3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 0 0 0 0 0 0999 V2000
-3.4019 1.3095 -2.0543 S 0 0 0 0 0 0 0 0 0 0 0 0
-4.1099 2.5637 -2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9117 0.5954 -3.2137 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1585 2.2304 1.6031 O 0 0 0 0 0 0 0 0 0 0 0 0
1.8410 -3.4933 0.2079 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.3407 0.2419 -1.0995 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3652 -1.3828 1.0404 N 0 0 0 0 0 0 0 0 0 0 0 0
1.0774 -1.3085 0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5095 0.5542 -0.5257 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5565 -2.3126 -0.4743 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5281 -1.4248 -0.7834 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0256 0.8617 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6745 -1.0378 -0.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0298 -0.1292 0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7047 -1.9919 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3250 -2.3136 1.6327 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0383 1.5787 -0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6398 -3.5882 2.0954 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9231 0.7428 -1.0242 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0760 2.6283 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1544 0.9564 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1166 2.0060 0.7536 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9987 2.8418 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3338 0.0544 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5210 -0.4083 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3277 -1.7415 -0.3343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8808 -0.2526 -0.8387 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6191 0.9802 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0555 -2.3070 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
6.4325 1.5182 0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8964 -3.7075 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8805 2.1630 3.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5558 1.8876 1.2248 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1196 1.6853 3.7270 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5682 1.7594 -0.2425 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2967 1.1418 0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8836 -0.8626 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2368 -1.5069 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4935 0.3317 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8277 -0.3213 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4421 -2.2719 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1533 -2.8957 0.1552 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7850 -1.8432 2.5104 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.1353 -2.5627 0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7386 -3.3757 2.6808 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3208 -4.1551 2.7402 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3767 -4.2485 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8841 -0.0752 -1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9341 3.2913 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0396 3.6681 1.5165 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1273 -1.5947 0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9285 1.7597 -1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3064 0.7928 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0
7.1760 0.7770 0.3556 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9845 2.4076 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3202 -4.2833 -1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0
5.9656 -3.8461 -0.5047 H 0 0 0 0 0 0 0 0 0 0 0 0
4.6502 -4.0142 0.6956 H 0 0 0 0 0 0 0 0 0 0 0 0
0.6018 3.1609 3.3555 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0542 1.4708 3.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7729 2.5947 0.9324 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0804 1.0075 1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0
6.1619 2.3602 2.0046 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4198 0.6959 3.3660 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9612 2.3602 3.5390 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9448 1.6305 4.8050 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 17 1 0 0 0 0
4 22 1 0 0 0 0
4 32 1 0 0 0 0
5 29 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 16 1 0 0 0 0
8 24 1 0 0 0 0
8 29 1 0 0 0 0
8 51 1 0 0 0 0
9 24 2 0 0 0 0
9 25 1 0 0 0 0
10 11 1 0 0 0 0
10 26 1 0 0 0 0
10 31 1 0 0 0 0
11 27 2 0 0 0 0
12 14 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
13 38 1 0 0 0 0
14 39 1 0 0 0 0
14 40 1 0 0 0 0
15 41 1 0 0 0 0
15 42 1 0 0 0 0
16 18 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 19 2 0 0 0 0
17 20 1 0 0 0 0
18 45 1 0 0 0 0
18 46 1 0 0 0 0
18 47 1 0 0 0 0
19 21 1 0 0 0 0
19 48 1 0 0 0 0
20 23 2 0 0 0 0
20 49 1 0 0 0 0
21 22 2 0 0 0 0
21 24 1 0 0 0 0
22 23 1 0 0 0 0
23 50 1 0 0 0 0
25 26 2 0 0 0 0
25 27 1 0 0 0 0
26 29 1 0 0 0 0
27 28 1 0 0 0 0
28 30 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
30 33 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 34 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
34 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C23H32N6O4S/c1-5-8-18-20-21(27(4)26-18)23(30)25-22(24-20)17-15-16(9-10-19(17)33-7-3)34(31,32)29-13-11-28(6-2)12-14-29/h9-10,15H,5-8,11-14H2,1-4H3,(H,24,25,30)
4.3 InChlKey
MJEXYQIZUOHDGY-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)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
