3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
65 69 0 1 0 0 0 0 0999 V2000
0.2747 -1.7277 -0.5736 S 0 0 2 0 0 0 0 0 0 0 0 0
5.0519 -2.2665 0.8810 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4629 -1.9042 -0.3552 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.0845 -1.7864 0.0890 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.1394 1.9277 -1.8547 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9736 0.2971 -0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6718 -3.3087 -1.7858 O 0 0 0 0 0 0 0 0 0 0 0 0
1.6911 -1.6595 -1.0986 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5072 2.9737 0.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9714 2.0021 0.5459 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.8045 3.2870 0.9107 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4953 3.5271 0.9583 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8174 0.7661 0.1317 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5340 0.1204 -0.0152 N 0 0 0 0 0 0 0 0 0 0 0 0
3.5221 2.1218 -0.6242 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9304 2.6914 0.6483 C 0 0 1 0 0 0 0 0 0 0 0 0
3.8423 3.5331 -0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3599 1.4154 0.4006 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6429 0.8961 -1.0201 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.6390 0.2133 1.3353 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.1575 -0.9194 0.4377 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6667 -0.2218 -0.8189 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5785 1.0442 -0.5514 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4964 2.0311 0.4986 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7734 1.3871 0.3508 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8444 2.3748 0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3230 -0.1364 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8087 1.2292 -1.1824 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5589 -3.0565 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2976 -1.1322 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7834 0.2335 -1.1158 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2024 -0.0977 -0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5278 -0.9472 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3755 -3.9253 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3744 -2.4692 1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7492 -3.9413 0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8562 -4.5722 2.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8584 2.0470 -1.4837 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3351 2.3549 1.5976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8247 3.7549 0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4089 4.3430 -0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0327 2.2466 0.6512 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7378 0.4925 -1.4869 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7612 -0.0909 1.9145 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4227 0.5067 2.0444 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9410 -1.4706 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7072 -0.8556 -1.7092 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1935 3.8888 1.0585 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -0.2925 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0188 2.1427 -1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3895 1.5217 -2.7021 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5615 -0.4588 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1159 -3.5355 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2168 -2.9416 -1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7409 0.3767 -1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7068 -4.9180 -1.0324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6834 -4.0227 0.1280 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1184 -1.9154 1.6643 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6025 -2.3559 1.5640 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9158 -3.8825 -1.9973 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0013 -4.4856 0.3998 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7078 -4.0575 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1255 -5.6295 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0
1.6241 -4.0742 2.9687 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0961 -4.5071 2.9039 H 0 0 0 0 0 0 0 0 0 0 0 0
1 8 2 0 0 0 0
1 32 1 0 0 0 0
1 35 1 0 0 0 0
2 30 1 0 0 0 0
3 33 1 0 0 0 0
4 21 1 0 0 0 0
4 29 1 0 0 0 0
5 19 1 0 0 0 0
5 51 1 0 0 0 0
6 22 1 0 0 0 0
6 52 1 0 0 0 0
7 34 1 0 0 0 0
7 60 1 0 0 0 0
9 16 1 0 0 0 0
9 24 1 0 0 0 0
9 48 1 0 0 0 0
10 11 1 0 0 0 0
10 18 1 0 0 0 0
10 25 1 0 0 0 0
11 12 2 0 0 0 0
12 26 1 0 0 0 0
13 24 1 0 0 0 0
13 32 2 0 0 0 0
14 25 2 0 0 0 0
14 32 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 23 1 0 0 0 0
15 38 1 0 0 0 0
16 17 1 0 0 0 0
16 39 1 0 0 0 0
17 40 1 0 0 0 0
17 41 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 21 1 0 0 0 0
20 44 1 0 0 0 0
20 45 1 0 0 0 0
21 22 1 0 0 0 0
21 46 1 0 0 0 0
22 47 1 0 0 0 0
23 27 2 0 0 0 0
23 28 1 0 0 0 0
24 26 2 0 0 0 0
25 26 1 0 0 0 0
27 30 1 0 0 0 0
27 49 1 0 0 0 0
28 31 2 0 0 0 0
28 50 1 0 0 0 0
29 34 1 0 0 0 0
29 53 1 0 0 0 0
29 54 1 0 0 0 0
30 33 2 0 0 0 0
31 33 1 0 0 0 0
31 55 1 0 0 0 0
34 56 1 0 0 0 0
34 57 1 0 0 0 0
35 36 1 0 0 0 0
35 58 1 0 0 0 0
35 59 1 0 0 0 0
36 37 1 0 0 0 0
36 61 1 0 0 0 0
36 62 1 0 0 0 0
37 63 1 0 0 0 0
37 64 1 0 0 0 0
37 65 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-propylsulfinyltriazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C23H28F2N6O5S/c1-2-7-37(35)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(36-6-5-32)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+,37?/m0/s1
4.3 InChlKey
DXFXDCXSENDSIK-LJCGIFJESA-N
4.4 Canonical SMILES
CCCS(=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)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
