3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
66 70 0 1 0 0 0 0 0999 V2000
-0.0775 1.8138 -0.8557 S 0 0 0 0 0 0 0 0 0 0 0 0
4.9520 2.7079 0.4597 F 0 0 0 0 0 0 0 0 0 0 0 0
7.6670 2.3936 0.5048 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.3990 0.9947 -0.6912 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.4372 -1.7786 2.6242 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.6981 -1.0593 1.2215 O 0 0 0 0 0 0 0 0 0 0 0 0
1.3417 2.1471 -0.9655 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9883 2.2296 -1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.7434 4.6065 -0.8691 O 0 0 0 0 0 0 0 0 0 0 0 0
1.9469 -2.7602 -0.5943 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5834 -2.4603 0.0615 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1966 -3.7458 0.1626 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8900 -0.6138 -0.7001 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8799 -3.7884 -0.0333 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5123 -0.3182 -0.3697 N 0 0 0 0 0 0 0 0 0 0 0 0
4.3080 -2.1297 0.2465 C 0 0 1 0 0 0 0 0 0 0 0 0
3.2835 -2.2523 -0.8620 C 0 0 1 0 0 0 0 0 0 0 0 0
4.4846 -3.1496 -0.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0382 -2.0771 0.2350 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.2618 -1.0931 1.3969 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6632 -1.3910 -1.0041 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3013 -0.0887 -0.4998 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.5110 -0.3082 0.9945 C 0 0 1 0 0 0 0 0 0 0 0 0
5.2083 -0.9183 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7982 -1.9542 -0.5188 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5244 -1.6478 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4472 -2.5120 -0.2587 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6537 0.3609 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5937 -1.0789 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0759 2.2434 -0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2538 0.1100 -0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4844 1.4796 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0
7.4244 0.0398 0.4015 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8698 1.3191 0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0631 3.3572 -0.8619 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6542 2.5529 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5619 4.0689 0.6076 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0343 4.7004 1.9064 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0164 -2.5342 1.2141 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2841 -1.5020 -1.6482 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2373 -2.9823 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3465 -4.1930 -0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5480 -3.0302 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4135 -0.4095 1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9379 -1.2100 -1.8039 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4434 -2.0509 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2367 0.0870 -1.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.5819 0.6099 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8037 -3.7495 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5762 0.4996 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0383 -2.0702 0.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6692 -1.1162 3.2971 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4449 -0.5259 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8110 2.2814 -1.4914 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6188 2.3927 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5031 -0.0847 0.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5160 3.2395 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3501 3.3577 -0.0378 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0243 2.1595 1.4660 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6806 2.2189 0.8304 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4732 4.3763 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1592 4.4589 -0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0674 5.2972 -0.9766 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9581 5.7906 1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0788 4.4436 2.1101 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4259 4.3623 2.7512 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 2 0 0 0 0
1 8 2 0 0 0 0
1 31 1 0 0 0 0
1 36 1 0 0 0 0
2 32 1 0 0 0 0
3 34 1 0 0 0 0
4 22 1 0 0 0 0
4 30 1 0 0 0 0
5 20 1 0 0 0 0
5 52 1 0 0 0 0
6 23 1 0 0 0 0
6 53 1 0 0 0 0
9 35 1 0 0 0 0
9 63 1 0 0 0 0
10 17 1 0 0 0 0
10 25 1 0 0 0 0
10 49 1 0 0 0 0
11 12 1 0 0 0 0
11 19 1 0 0 0 0
11 26 1 0 0 0 0
12 14 2 0 0 0 0
13 25 1 0 0 0 0
13 31 2 0 0 0 0
14 27 1 0 0 0 0
15 26 2 0 0 0 0
15 31 1 0 0 0 0
16 17 1 0 0 0 0
16 18 1 0 0 0 0
16 24 1 0 0 0 0
16 39 1 0 0 0 0
17 18 1 0 0 0 0
17 40 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 21 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 22 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
22 23 1 0 0 0 0
22 47 1 0 0 0 0
23 48 1 0 0 0 0
24 28 2 0 0 0 0
24 29 1 0 0 0 0
25 27 2 0 0 0 0
26 27 1 0 0 0 0
28 32 1 0 0 0 0
28 50 1 0 0 0 0
29 33 2 0 0 0 0
29 51 1 0 0 0 0
30 35 1 0 0 0 0
30 54 1 0 0 0 0
30 55 1 0 0 0 0
32 34 2 0 0 0 0
33 34 1 0 0 0 0
33 56 1 0 0 0 0
35 57 1 0 0 0 0
35 58 1 0 0 0 0
36 37 1 0 0 0 0
36 59 1 0 0 0 0
36 60 1 0 0 0 0
37 38 1 0 0 0 0
37 61 1 0 0 0 0
37 62 1 0 0 0 0
38 64 1 0 0 0 0
38 65 1 0 0 0 0
38 66 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,5S)-3-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfonyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C23H28F2N6O6S/c1-2-7-38(35,36)23-27-21(26-15-9-12(15)11-3-4-13(24)14(25)8-11)18-22(28-23)31(30-29-18)16-10-17(37-6-5-32)20(34)19(16)33/h3-4,8,12,15-17,19-20,32-34H,2,5-7,9-10H2,1H3,(H,26,27,28)/t12-,15+,16+,17-,19-,20+/m0/s1
4.3 InChlKey
LRDWQLSHMNMZAJ-FNOIDJSQSA-N
4.4 Canonical SMILES
CCCS(=O)(=O)C1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F
4.5 lsomeric SMILES
CCCS(=O)(=O)C1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F
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
