3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
67 70 0 0 0 0 0 0 0999 V2000
-3.1840 1.2261 -2.3619 S 0 0 0 0 0 0 0 0 0 0 0 0
-3.8175 2.4974 -2.6386 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7497 0.3598 -3.4368 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.2875 -2.2221 3.7997 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4621 2.2683 1.1524 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7468 -3.6744 -0.9333 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.1746 0.3294 -1.2906 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.1991 -1.1277 0.9667 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1334 -1.4473 -0.6921 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7017 0.3142 -0.1938 N 0 0 0 0 0 0 0 0 0 0 0 0
4.5615 -2.6718 -0.3802 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5994 -1.8510 -0.1031 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5722 1.0371 -0.0405 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7183 -1.0610 -1.0073 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6599 0.2369 0.6747 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8223 -1.8207 -0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2315 -1.8773 1.6813 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7952 1.5309 -1.3156 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2612 -1.4839 3.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7325 0.6279 -1.2851 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7604 2.6760 -0.5196 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3649 0.8697 -0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3996 2.0148 0.3372 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6631 2.9178 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4875 -0.1052 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6519 -0.7094 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3657 -2.0239 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0295 -0.6425 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8567 0.5369 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0469 -2.5052 -0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2523 0.6288 1.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8052 -4.0839 -0.5555 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7691 3.6372 1.4084 C 0 0 0 0 0 0 0 0 0 0 0 0
7.1389 1.8278 2.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2557 3.7702 1.6615 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9663 2.0300 -0.2802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7161 1.1465 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8112 -1.0501 -0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5018 -1.5850 -1.9437 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9091 0.7749 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5653 0.2152 0.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6941 -1.9357 -0.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4483 -2.8256 -0.0428 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2228 -1.7615 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0191 -2.9546 1.6444 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4832 -0.4232 3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3075 -1.7134 3.6370 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7626 -0.2416 -1.9348 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5800 3.3891 -0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6937 3.8052 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2776 -1.9612 4.7364 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1602 -1.6977 -0.8365 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7668 0.5107 -0.3125 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3252 1.4527 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3469 0.6895 2.4056 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7785 -0.2851 2.0913 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4829 -4.3673 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8724 -4.2893 -0.4372 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2369 -4.6284 0.2025 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5250 4.2794 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2136 3.9720 2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0702 1.7767 1.5132 H 0 0 0 0 0 0 0 0 0 0 0 0
6.6292 2.7624 1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
7.3939 1.8577 3.1499 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5246 4.8065 1.8845 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5633 3.1367 2.5001 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8260 3.4383 0.7877 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 18 1 0 0 0 0
4 19 1 0 0 0 0
4 51 1 0 0 0 0
5 23 1 0 0 0 0
5 33 1 0 0 0 0
6 30 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
8 16 1 0 0 0 0
8 17 1 0 0 0 0
9 25 1 0 0 0 0
9 30 1 0 0 0 0
9 52 1 0 0 0 0
10 25 2 0 0 0 0
10 26 1 0 0 0 0
11 12 1 0 0 0 0
11 27 1 0 0 0 0
11 32 1 0 0 0 0
12 28 2 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 16 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 42 1 0 0 0 0
16 43 1 0 0 0 0
17 19 1 0 0 0 0
17 44 1 0 0 0 0
17 45 1 0 0 0 0
18 20 2 0 0 0 0
18 21 1 0 0 0 0
19 46 1 0 0 0 0
19 47 1 0 0 0 0
20 22 1 0 0 0 0
20 48 1 0 0 0 0
21 24 2 0 0 0 0
21 49 1 0 0 0 0
22 23 2 0 0 0 0
22 25 1 0 0 0 0
23 24 1 0 0 0 0
24 50 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 53 1 0 0 0 0
29 54 1 0 0 0 0
31 34 1 0 0 0 0
31 55 1 0 0 0 0
31 56 1 0 0 0 0
32 57 1 0 0 0 0
32 58 1 0 0 0 0
32 59 1 0 0 0 0
33 35 1 0 0 0 0
33 60 1 0 0 0 0
33 61 1 0 0 0 0
34 62 1 0 0 0 0
34 63 1 0 0 0 0
34 64 1 0 0 0 0
35 65 1 0 0 0 0
35 66 1 0 0 0 0
35 67 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,3-d]pyrimidin-7-one
4.2 InChl
InChI=1S/C23H32N6O5S/c1-4-6-18-20-21(27(3)26-18)23(31)25-22(24-20)17-15-16(7-8-19(17)34-5-2)35(32,33)29-11-9-28(10-12-29)13-14-30/h7-8,15,30H,4-6,9-14H2,1-3H3,(H,24,25,31)
4.3 InChlKey
NEYKRKVLEWKOBI-UHFFFAOYSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1N=C(NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CCO)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
