3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
64 69 0 1 0 0 0 0 0999 V2000
0.6545 -2.2016 0.6897 S 0 0 0 0 0 0 0 0 0 0 0 0
5.3341 -2.8545 0.1354 F 0 0 0 0 0 0 0 0 0 0 0 0
7.9288 -2.4819 -0.6394 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.1649 1.0036 -1.4552 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.6659 -1.2409 -0.9818 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.2552 -1.5410 2.1088 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3405 1.9116 0.5212 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1912 2.6169 0.6145 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.0887 3.2338 0.4966 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.7668 3.3942 0.5249 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0318 -0.1385 0.6007 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3567 0.3723 0.6466 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0775 0.4727 -0.6925 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.6288 -0.8135 -0.1090 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.7624 1.3983 0.4992 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.1658 -0.4122 1.2589 C 0 0 2 0 0 0 0 0 0 0 0 0
-4.1127 0.5720 1.7496 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5922 2.2278 0.6574 C 0 0 1 0 0 0 0 0 0 0 0 0
4.3418 1.8704 -0.6092 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6773 3.1306 0.1521 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9432 -0.1330 -1.8472 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3034 0.7052 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1865 1.1923 0.5659 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.5736 -0.5273 -3.2743 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.4194 0.2247 -1.7461 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1205 1.7068 0.6098 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1940 2.1543 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8666 -0.5614 -0.2283 C 0 0 0 0 0 0 0 0 0 0 0 0
6.6274 0.8954 -1.0119 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2820 -0.4549 0.6399 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7537 -1.6379 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
7.5146 -0.1810 -1.0194 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0777 -1.4477 -0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0073 -2.9292 0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9248 -4.4510 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3125 -5.0754 0.6889 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2337 0.3026 -1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8729 -1.6012 -0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3865 2.3010 0.4617 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1565 0.0505 1.1911 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2497 0.0383 2.1644 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4997 1.2046 2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8273 1.6822 1.5667 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8034 2.0208 -1.5431 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5959 3.1743 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3938 4.0760 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9368 3.5991 0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1485 -1.3980 -3.6070 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7389 0.3014 -3.9706 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5137 -0.7986 -3.3399 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6755 0.5137 -0.7206 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6684 1.0741 -2.3910 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.0550 -0.6270 -2.0099 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4982 -1.2202 2.9940 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8389 -0.7271 0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9793 1.8762 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0
8.5452 -0.0336 -1.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5260 -2.6134 -0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5741 -2.5695 1.5322 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3614 -4.8247 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3998 -4.7831 1.6078 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8971 -4.7533 1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8592 -4.7944 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2374 -6.1670 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0
1 30 1 0 0 0 0
1 34 1 0 0 0 0
2 31 1 0 0 0 0
3 33 1 0 0 0 0
4 13 1 0 0 0 0
4 21 1 0 0 0 0
5 14 1 0 0 0 0
5 21 1 0 0 0 0
6 16 1 0 0 0 0
6 54 1 0 0 0 0
7 9 1 0 0 0 0
7 15 1 0 0 0 0
7 23 1 0 0 0 0
8 18 1 0 0 0 0
8 26 1 0 0 0 0
8 47 1 0 0 0 0
9 10 2 0 0 0 0
10 27 1 0 0 0 0
11 23 2 0 0 0 0
11 30 1 0 0 0 0
12 26 1 0 0 0 0
12 30 2 0 0 0 0
13 14 1 0 0 0 0
13 15 1 0 0 0 0
13 37 1 0 0 0 0
14 16 1 0 0 0 0
14 38 1 0 0 0 0
15 17 1 0 0 0 0
15 39 1 0 0 0 0
16 17 1 0 0 0 0
16 40 1 0 0 0 0
17 41 1 0 0 0 0
17 42 1 0 0 0 0
18 19 1 0 0 0 0
18 20 1 0 0 0 0
18 43 1 0 0 0 0
19 20 1 0 0 0 0
19 22 1 0 0 0 0
19 44 1 0 0 0 0
20 45 1 0 0 0 0
20 46 1 0 0 0 0
21 24 1 0 0 0 0
21 25 1 0 0 0 0
22 28 2 0 0 0 0
22 29 1 0 0 0 0
23 27 1 0 0 0 0
24 48 1 0 0 0 0
24 49 1 0 0 0 0
24 50 1 0 0 0 0
25 51 1 0 0 0 0
25 52 1 0 0 0 0
25 53 1 0 0 0 0
26 27 2 0 0 0 0
28 31 1 0 0 0 0
28 55 1 0 0 0 0
29 32 2 0 0 0 0
29 56 1 0 0 0 0
31 33 2 0 0 0 0
32 33 1 0 0 0 0
32 57 1 0 0 0 0
34 35 1 0 0 0 0
34 58 1 0 0 0 0
34 59 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
(3aR,4S,6R,6aS)-6-[7-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]amino]-5-propylsulfanyltriazolo[4,5-d]pyrimidin-3-yl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-ol
4.2 InChl
InChI=1S/C24H28F2N6O3S/c1-4-7-36-23-28-21(27-15-9-12(15)11-5-6-13(25)14(26)8-11)18-22(29-23)32(31-30-18)16-10-17(33)20-19(16)34-24(2,3)35-20/h5-6,8,12,15-17,19-20,33H,4,7,9-10H2,1-3H3,(H,27,28,29)/t12-,15+,16+,17-,19-,20+/m0/s1
4.3 InChlKey
GIHHRVYXULTCNA-FNOIDJSQSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C4C3OC(O4)(C)C)O)NC5CC5C6=CC(=C(C=C6)F)F
4.5 lsomeric SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@@H]4[C@H]3OC(O4)(C)C)O)N[C@@H]5C[C@H]5C6=CC(=C(C=C6)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
