3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 69 0 1 0 0 0 0 0999 V2000
3.7653 0.2201 2.0590 S 0 0 0 0 0 0 0 0 0 0 0 0
-1.8281 -4.0351 -0.2842 S 0 0 0 0 0 0 0 0 0 0 0 0
4.5215 1.3016 2.6529 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3860 -0.9396 2.8370 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1431 2.5459 -0.2905 O 0 0 0 0 0 0 0 0 0 0 0 0
4.5606 -0.3016 0.6346 N 0 0 0 0 0 0 0 0 0 0 0 0
5.2304 -0.9604 -2.0765 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4495 0.3653 0.5017 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5594 -2.3089 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9494 -1.5022 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.5379 -1.3893 0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0
5.8201 0.2154 -1.4246 C 0 0 2 0 0 0 0 0 0 0 0 0
4.9344 -2.0167 -1.1008 C 0 0 1 0 0 0 0 0 0 0 0 0
4.8725 0.7699 -0.3553 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9703 -1.5014 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1150 1.2770 -2.4818 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3331 -3.2161 -1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2980 0.9077 1.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1720 0.1060 1.1709 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 2.2535 0.9931 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0127 0.6500 0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0205 1.9958 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1055 2.7974 0.4400 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1860 -0.2286 0.4260 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4914 -0.4615 0.3177 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2984 -1.7966 0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8707 -0.2518 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6094 1.0034 0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9932 -2.3960 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.1452 1.6135 -0.7810 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9666 -3.6700 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0237 3.1020 -1.5982 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9405 2.8889 -0.5512 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3491 2.9627 -2.3163 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7706 -0.0760 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8726 -2.3385 -0.6303 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3578 1.6117 0.1505 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9547 1.1268 -0.8348 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0041 -1.2490 -0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8126 -2.2934 0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3705 -0.6885 -2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2017 1.6080 -2.9891 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8033 0.8917 -3.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5828 2.1560 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3909 -2.9573 -2.3262 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1293 -4.0316 -1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0226 -3.5978 -2.5910 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2001 -0.9401 1.4642 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1289 2.8971 1.1302 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0923 3.8492 0.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.5551 1.3563 0.6948 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4502 0.8214 1.2127 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9681 1.7397 1.0308 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3074 1.8277 -1.4556 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7845 0.8854 -1.2955 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6350 -4.3096 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.0600 -3.7129 -0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5768 -3.9801 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7572 4.1608 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2456 2.5878 -2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.3007 3.2889 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3210 3.6539 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.8079 2.6987 0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6332 1.9084 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1457 3.4629 -1.7556 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2983 3.3947 -3.3195 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 2 0 0 0 0
1 4 2 0 0 0 0
1 6 1 0 0 0 0
1 18 1 0 0 0 0
2 29 2 0 0 0 0
5 22 1 0 0 0 0
5 32 1 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
7 41 1 0 0 0 0
8 24 1 0 0 0 0
8 25 1 0 0 0 0
8 51 1 0 0 0 0
9 11 1 0 0 0 0
9 26 1 0 0 0 0
9 31 1 0 0 0 0
10 24 2 0 0 0 0
10 29 1 0 0 0 0
11 27 2 0 0 0 0
12 14 1 0 0 0 0
12 16 1 0 0 0 0
12 35 1 0 0 0 0
13 15 1 0 0 0 0
13 17 1 0 0 0 0
13 36 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 42 1 0 0 0 0
16 43 1 0 0 0 0
16 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 19 2 0 0 0 0
18 20 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-[5-[(3S,5R)-3,5-dimethylpiperazin-1-yl]sulfonyl-2-ethoxyphenyl]-1-methyl-3-propyl-4H-pyrazolo[4,3-d]pyrimidine-7-thione
4.2 InChl
InChI=1S/C23H32N6O3S2/c1-6-8-18-20-21(28(5)27-18)23(33)26-22(25-20)17-11-16(9-10-19(17)32-7-2)34(30,31)29-12-14(3)24-15(4)13-29/h9-11,14-15,24H,6-8,12-13H2,1-5H3,(H,25,26,33)/t14-,15+
4.3 InChlKey
SCLUKEPFXXPARW-GASCZTMLSA-N
4.4 Canonical SMILES
CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4CC(NC(C4)C)C)OCC)C
4.5 lsomeric SMILES
CCCC1=NN(C2=C1NC(=NC2=S)C3=C(C=CC(=C3)S(=O)(=O)N4C[C@H](N[C@H](C4)C)C)OCC)C
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
