3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
72 75 0 1 0 0 0 0 0999 V2000
2.7685 1.9291 1.6134 S 0 0 0 0 0 0 0 0 0 0 0 0
3.2781 3.1303 2.2469 O 0 0 0 0 0 0 0 0 0 0 0 0
2.7307 0.6779 2.3460 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7503 3.0543 -0.2111 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6176 -0.0276 0.6535 O 0 0 0 0 0 0 0 0 0 0 0 0
6.5469 -1.1057 -1.4186 N 0 0 2 0 0 0 0 0 0 0 0 0
3.5792 1.6804 0.1403 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5377 -2.7612 -0.1178 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.3963 0.6438 0.5551 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5831 -0.8465 0.0052 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6846 -3.7575 -0.4456 N 0 0 0 0 0 0 0 0 0 0 0 0
5.4338 -0.5101 -0.6664 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9268 -1.6864 0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1216 -2.6229 0.3136 C 0 0 0 0 0 0 0 0 0 0 0 0
7.2502 -1.9481 -0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3391 0.0627 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1512 0.5911 -0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4381 -0.1160 -2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1192 2.2583 1.0689 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2129 1.2094 0.9134 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0885 1.4698 0.4843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7240 3.5678 0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4836 2.7793 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0390 0.3373 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5773 3.8282 0.3659 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5876 -1.8103 -0.1094 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9175 -1.5671 0.0940 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4839 -3.1624 -0.4381 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2758 -3.9412 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4357 -0.2858 0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8107 -4.8303 0.4177 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9502 -3.0437 -0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9172 4.1848 -1.0641 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4392 -4.0244 1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1127 3.9429 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9317 2.6999 -2.8254 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8187 0.2632 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -2.2242 -0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5710 -1.3537 1.1514 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3860 -2.7866 1.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8833 -3.5975 -0.1286 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8561 -1.3493 0.2443 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9012 -2.6812 -0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9822 -0.7008 -2.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7453 0.8806 -2.1655 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4079 0.9955 -1.4600 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6775 -0.2192 -0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9205 0.4684 -2.7789 H 0 0 0 0 0 0 0 0 0 0 0 0
8.2763 -0.6127 -2.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8477 0.5770 -1.2681 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0334 2.4837 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5200 0.1901 1.1320 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4145 4.3985 0.9101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8487 4.8653 0.1929 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4677 -4.5816 -1.6243 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4564 -3.2720 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6581 1.5883 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5932 -5.5527 0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0630 -5.4070 0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2765 -2.8294 0.9980 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1302 -4.0964 -0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4776 -2.4102 -0.7398 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0391 4.3527 -1.7013 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0981 5.0747 -0.4508 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3106 -3.2627 1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3107 -3.5298 2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0176 -4.6854 2.4167 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0159 3.8158 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.2664 4.8147 -2.6180 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0246 2.7691 -3.4343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8668 1.7950 -2.2140 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7839 2.5815 -3.5023 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 7 1 0 0 0 0
1 19 1 0 0 0 0
4 23 1 0 0 0 0
4 33 1 0 0 0 0
5 30 2 0 0 0 0
6 12 1 0 0 0 0
6 15 1 0 0 0 0
6 18 1 0 0 0 0
7 17 1 0 0 0 0
7 51 1 0 0 0 0
8 11 1 0 0 0 0
8 27 1 0 0 0 0
8 32 1 0 0 0 0
9 24 1 0 0 0 0
9 30 1 0 0 0 0
9 57 1 0 0 0 0
10 24 2 0 0 0 0
10 26 1 0 0 0 0
11 28 2 0 0 0 0
12 13 1 0 0 0 0
12 16 1 0 0 0 0
12 37 1 0 0 0 0
13 14 1 0 0 0 0
13 38 1 0 0 0 0
13 39 1 0 0 0 0
14 15 1 0 0 0 0
14 40 1 0 0 0 0
14 41 1 0 0 0 0
15 42 1 0 0 0 0
15 43 1 0 0 0 0
16 17 1 0 0 0 0
16 44 1 0 0 0 0
16 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 48 1 0 0 0 0
18 49 1 0 0 0 0
18 50 1 0 0 0 0
19 20 2 0 0 0 0
19 22 1 0 0 0 0
20 21 1 0 0 0 0
20 52 1 0 0 0 0
21 23 2 0 0 0 0
21 24 1 0 0 0 0
22 25 2 0 0 0 0
22 53 1 0 0 0 0
23 25 1 0 0 0 0
25 54 1 0 0 0 0
26 27 2 0 0 0 0
26 28 1 0 0 0 0
27 30 1 0 0 0 0
28 29 1 0 0 0 0
29 31 1 0 0 0 0
29 55 1 0 0 0 0
29 56 1 0 0 0 0
31 34 1 0 0 0 0
31 58 1 0 0 0 0
31 59 1 0 0 0 0
32 60 1 0 0 0 0
32 61 1 0 0 0 0
32 62 1 0 0 0 0
33 35 1 0 0 0 0
33 63 1 0 0 0 0
33 64 1 0 0 0 0
34 65 1 0 0 0 0
34 66 1 0 0 0 0
34 67 1 0 0 0 0
35 36 1 0 0 0 0
35 68 1 0 0 0 0
35 69 1 0 0 0 0
36 70 1 0 0 0 0
36 71 1 0 0 0 0
36 72 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-5-yl)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-propoxybenzenesulfonamide
4.2 InChl
InChI=1S/C25H36N6O4S/c1-5-8-20-22-23(31(4)29-20)25(32)28-24(27-22)19-16-18(10-11-21(19)35-15-6-2)36(33,34)26-13-12-17-9-7-14-30(17)3/h10-11,16-17,26H,5-9,12-15H2,1-4H3,(H,27,28,32)
4.3 InChlKey
IYFNEFQTYQPVOC-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)NCCC4CCCN4C)OCCC)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
