3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 1 0 0 0 0 0999 V2000
-7.0493 -0.4906 -0.0461 S 0 0 0 0 0 0 0 0 0 0 0 0
5.1474 1.9805 -1.3728 F 0 0 0 0 0 0 0 0 0 0 0 0
6.0516 -2.8198 1.0881 F 0 0 0 0 0 0 0 0 0 0 0 0
2.1649 -0.2979 -1.0750 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.5269 -0.9563 -1.3673 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4639 -1.2852 1.1296 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.3040 0.6091 -0.1576 N 0 0 2 0 0 0 0 0 0 0 0 0
2.9537 1.7907 1.9337 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3870 -0.2616 -0.0421 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5715 -0.5845 -1.0811 N 0 0 0 0 0 0 0 0 0 0 0 0
0.0729 0.1886 0.0514 C 0 0 2 0 0 0 0 0 0 0 0 0
0.7918 1.1617 0.9893 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2746 0.7833 1.1179 C 0 0 1 0 0 0 0 0 0 0 0 0
0.8115 0.1063 -1.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9115 0.6386 -0.2822 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.0828 0.6939 1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0270 -0.2533 -1.1494 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4240 0.3166 0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3892 -0.2165 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2993 0.0922 -0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7344 0.2869 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3616 0.8033 -0.7681 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5324 -1.1318 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8278 -1.6445 0.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6570 0.2905 -0.6993 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.7880 1.1331 0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8900 -0.9334 -0.0723 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1009 -0.8074 0.5166 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3384 1.1608 1.9883 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7036 2.1864 0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3064 -0.1718 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8010 1.0641 -1.8177 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3773 -0.6446 -1.9485 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9001 1.6058 -0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7341 -0.0259 1.8719 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0516 1.7103 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6679 -1.2889 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9649 0.1756 -2.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5091 1.8487 2.8490 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9178 1.5077 2.1022 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2506 0.5889 1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7208 -1.7133 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4838 0.8444 -1.1340 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.8733 1.0171 0.1329 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4868 1.5352 1.1374 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4503 1.7776 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8984 -1.3329 -0.0185 H 0 0 0 0 0 0 0 0 0 0 0 0
1 5 2 0 0 0 0
1 6 2 0 0 0 0
1 9 1 0 0 0 0
1 26 1 0 0 0 0
2 22 1 0 0 0 0
3 24 1 0 0 0 0
4 14 1 0 0 0 0
4 15 1 0 0 0 0
7 11 1 0 0 0 0
7 16 1 0 0 0 0
7 17 1 0 0 0 0
8 13 1 0 0 0 0
8 39 1 0 0 0 0
8 40 1 0 0 0 0
9 10 1 0 0 0 0
9 21 1 0 0 0 0
10 19 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 28 1 0 0 0 0
12 13 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 15 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
14 33 1 0 0 0 0
15 20 1 0 0 0 0
15 34 1 0 0 0 0
16 18 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
17 19 1 0 0 0 0
17 37 1 0 0 0 0
17 38 1 0 0 0 0
18 19 1 0 0 0 0
18 21 2 0 0 0 0
20 22 2 0 0 0 0
20 23 1 0 0 0 0
21 41 1 0 0 0 0
22 25 1 0 0 0 0
23 24 2 0 0 0 0
23 42 1 0 0 0 0
24 27 1 0 0 0 0
25 27 2 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methylsulfonyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl)oxan-3-amine
4.2 InChl
InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
4.3 InChlKey
MKMPWKUAHLTIBJ-ISTRZQFTSA-N
4.4 Canonical SMILES
CS(=O)(=O)N1C=C2CN(CC2=N1)C3CC(C(OC3)C4=C(C=CC(=C4)F)F)N
4.5 lsomeric SMILES
CS(=O)(=O)N1C=C2CN(CC2=N1)[C@@H]3C[C@@H]([C@H](OC3)C4=C(C=CC(=C4)F)F)N
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
