3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 68 0 1 0 0 0 0 0999 V2000
-0.5417 3.0338 0.2477 S 0 0 0 0 0 0 0 0 0 0 0 0
-8.4112 -1.1988 -0.4313 F 0 0 0 0 0 0 0 0 0 0 0 0
-8.1850 0.4679 1.7235 F 0 0 0 0 0 0 0 0 0 0 0 0
6.6953 -0.8783 -0.0222 O 0 0 0 0 0 0 0 0 0 0 0 0
3.8616 2.1829 1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0
6.2562 2.7235 -0.1702 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1853 -2.3936 2.2792 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1158 -1.9999 -0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0
3.0858 -0.2989 -0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2605 -3.0014 -0.5287 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9495 -2.4674 -0.6866 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9868 0.4154 0.0175 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3062 1.1914 -0.3103 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5301 -2.2015 -0.0126 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.5744 -1.4550 -0.8328 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.3886 -2.9398 -1.0060 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.7920 -0.9458 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0822 0.7472 -0.8745 C 0 0 1 0 0 0 0 0 0 0 0 0
4.5801 1.0917 0.5325 C 0 0 1 0 0 0 0 0 0 0 0 0
5.3209 0.2668 -1.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5016 0.3702 -0.6766 C 0 0 1 0 0 0 0 0 0 0 0 0
6.0634 1.4120 0.3472 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.4754 -0.7997 -0.2232 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8401 -1.1177 -0.5034 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0536 -1.3182 -0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6765 -0.0955 0.9418 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7496 -0.0683 -0.5438 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.1998 -0.8403 0.0134 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8226 0.3826 1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0
8.0041 -0.9870 0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0842 0.0101 1.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0146 1.3525 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0
8.1381 -2.3248 1.2252 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2521 2.9907 -0.3555 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9100 4.3566 -0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3450 4.3366 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7458 -2.3952 1.0343 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2056 -0.8452 -1.6552 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1307 -3.6219 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9384 -3.2807 -1.9315 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6713 1.6298 -1.3819 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4637 0.2337 1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
7.4024 0.6610 -1.2307 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2154 -0.7442 -2.0595 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4870 0.9506 -2.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
6.5823 1.3542 1.3082 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3815 -1.2636 -0.9208 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1593 -1.9767 -1.4802 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7011 0.2011 1.3170 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2794 2.4119 1.9260 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2109 2.8419 -0.3122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7329 1.0445 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7475 -0.9191 -0.2783 H 0 0 0 0 0 0 0 0 0 0 0 0
8.1766 -0.1804 1.2436 H 0 0 0 0 0 0 0 0 0 0 0 0
9.1409 -2.4450 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0
7.9303 -3.1462 0.5324 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8194 2.2498 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2537 2.6902 -1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2958 -3.2599 2.7068 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9129 4.6576 0.8602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3513 5.1179 -0.7524 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8037 5.3228 -0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3830 4.0732 -1.7624 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9470 3.6106 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0
1 32 1 0 0 0 0
1 34 1 0 0 0 0
2 28 1 0 0 0 0
3 31 1 0 0 0 0
4 21 1 0 0 0 0
4 30 1 0 0 0 0
5 19 1 0 0 0 0
5 50 1 0 0 0 0
6 22 1 0 0 0 0
6 51 1 0 0 0 0
7 33 1 0 0 0 0
7 59 1 0 0 0 0
8 10 1 0 0 0 0
8 14 1 0 0 0 0
8 23 1 0 0 0 0
9 18 1 0 0 0 0
9 27 1 0 0 0 0
9 47 1 0 0 0 0
10 11 2 0 0 0 0
11 24 1 0 0 0 0
12 23 2 0 0 0 0
12 32 1 0 0 0 0
13 27 1 0 0 0 0
13 32 2 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 37 1 0 0 0 0
15 16 1 0 0 0 0
15 17 1 0 0 0 0
15 38 1 0 0 0 0
16 39 1 0 0 0 0
16 40 1 0 0 0 0
17 25 2 0 0 0 0
17 26 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
19 22 1 0 0 0 0
19 42 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 43 1 0 0 0 0
22 46 1 0 0 0 0
23 24 1 0 0 0 0
24 27 2 0 0 0 0
25 28 1 0 0 0 0
25 48 1 0 0 0 0
26 29 2 0 0 0 0
26 49 1 0 0 0 0
28 31 2 0 0 0 0
29 31 1 0 0 0 0
29 52 1 0 0 0 0
30 33 1 0 0 0 0
30 53 1 0 0 0 0
30 54 1 0 0 0 0
33 55 1 0 0 0 0
33 56 1 0 0 0 0
34 35 1 0 0 0 0
34 57 1 0 0 0 0
34 58 1 0 0 0 0
35 36 1 0 0 0 0
35 60 1 0 0 0 0
35 61 1 0 0 0 0
36 62 1 0 0 0 0
36 63 1 0 0 0 0
36 64 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(1S,2S,3R,5S)-3-[[3-[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-7-yl]amino]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(26-15-10-17(35-6-5-32)20(34)19(15)33)18-22(28-23)31(30-29-18)16-9-12(16)11-3-4-13(24)14(25)8-11/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
TUIWICWAOCUWJD-FNOIDJSQSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC3C4=CC(=C(C=C4)F)F)NC5CC(C(C5O)O)OCCO
4.5 lsomeric SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@H]3C4=CC(=C(C=C4)F)F)N[C@@H]5C[C@@H]([C@H]([C@H]5O)O)OCCO
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
