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
0.1066 2.0001 0.3183 S 0 0 0 0 0 0 0 0 0 0 0 0
4.8279 2.4458 0.6957 F 0 0 0 0 0 0 0 0 0 0 0 0
7.4574 1.8604 1.1599 F 0 0 0 0 0 0 0 0 0 0 0 0
-4.2960 1.7356 0.0570 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9190 -1.9725 2.1891 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.9646 -0.5055 1.0666 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.9221 4.0945 -0.4715 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5185 -2.6764 -0.9938 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.9773 -1.9864 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.7590 -3.2693 -0.7433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4465 -3.4266 -0.9058 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7426 -0.4978 -0.3714 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.6235 0.0007 -0.0243 N 0 0 0 0 0 0 0 0 0 0 0 0
3.7636 -2.2991 0.2297 C 0 0 1 0 0 0 0 0 0 0 0 0
2.9234 -2.3007 -1.0303 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0155 -3.3138 -0.8598 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3832 -1.4857 -0.1416 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.5704 -0.9392 1.2848 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.8257 -0.3355 -1.0785 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.3357 0.7905 -0.1676 C 0 0 1 0 0 0 0 0 0 0 0 0
-5.6810 0.1033 1.1491 C 0 0 1 0 0 0 0 0 0 0 0 0
4.7537 -1.1852 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4746 -1.7921 -0.6730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8103 -1.2900 -0.3325 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8456 -2.2245 -0.6586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3256 0.1423 0.4708 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0954 -1.4841 0.7148 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8143 2.9858 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2391 1.1711 0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0089 -0.4553 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3073 0.3061 -0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5808 0.8723 0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6622 3.9412 0.7334 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9125 2.5392 -1.2150 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3576 3.9929 -1.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0395 4.4580 -2.3804 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2838 -2.6885 1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0
3.1124 -1.5342 -1.7765 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8929 -3.2104 -1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7373 -4.3420 -0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0187 -2.3662 -0.3065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6558 -0.4632 1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0264 0.0053 -1.7445 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6490 -0.7019 -1.7038 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1997 1.2719 -0.6419 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6829 0.7631 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2406 -3.6270 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2846 0.3915 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4411 -2.5143 0.7269 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1180 -1.5557 3.0448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6147 0.2051 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3986 2.8745 1.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.4583 3.3917 -0.3008 H 0 0 0 0 0 0 0 0 0 0 0 0
8.0534 -0.6876 1.1303 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9848 3.5386 1.4930 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0289 4.9210 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2077 2.4217 -2.0451 H 1 0 0 0 0 0 0 0 0 0 0 0
1.7783 1.8978 -1.4115 H 1 0 0 0 0 0 0 0 0 0 0 0
-2.1857 4.6997 -0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0
0.4956 4.6422 -0.9062 H 1 0 0 0 0 0 0 0 0 0 0 0
2.0577 4.1139 -0.2664 H 1 0 0 0 0 0 0 0 0 0 0 0
2.9283 3.8551 -2.5924 H 1 0 0 0 0 0 0 0 0 0 0 0
1.3610 4.3837 -3.2363 H 1 0 0 0 0 0 0 0 0 0 0 0
2.3525 5.5023 -2.2845 H 1 0 0 0 0 0 0 0 0 0 0 0
1 31 1 0 0 0 0
1 34 1 0 0 0 0
2 29 1 0 0 0 0
3 32 1 0 0 0 0
4 20 1 0 0 0 0
4 28 1 0 0 0 0
5 18 1 0 0 0 0
5 50 1 0 0 0 0
6 21 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 15 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 10 1 0 0 0 0
9 17 1 0 0 0 0
9 24 1 0 0 0 0
10 11 2 0 0 0 0
11 25 1 0 0 0 0
12 23 1 0 0 0 0
12 31 2 0 0 0 0
13 24 2 0 0 0 0
13 31 1 0 0 0 0
14 15 1 0 0 0 0
14 16 1 0 0 0 0
14 22 1 0 0 0 0
14 37 1 0 0 0 0
15 16 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 18 1 0 0 0 0
17 19 1 0 0 0 0
17 41 1 0 0 0 0
18 21 1 0 0 0 0
18 42 1 0 0 0 0
19 20 1 0 0 0 0
19 43 1 0 0 0 0
19 44 1 0 0 0 0
20 21 1 0 0 0 0
20 45 1 0 0 0 0
21 46 1 0 0 0 0
22 26 2 0 0 0 0
22 27 1 0 0 0 0
23 25 2 0 0 0 0
24 25 1 0 0 0 0
26 29 1 0 0 0 0
26 48 1 0 0 0 0
27 30 2 0 0 0 0
27 49 1 0 0 0 0
28 33 1 0 0 0 0
28 52 1 0 0 0 0
28 53 1 0 0 0 0
29 32 2 0 0 0 0
30 32 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
M ISO 7 57 2 58 2 60 2 61 2 62 2 63 2 64 2
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-(1,1,2,2,3,3,3-heptadeuteriopropylsulfanyl)triazolo[4,5-d]pyrimidin-3-yl]-5-(2-hydroxyethoxy)cyclopentane-1,2-diol
4.2 InChl
InChI=1S/C23H28F2N6O4S/c1-2-7-36-23-27-21(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(35-6-5-32)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/i1D3,2D2,7D2
4.3 InChlKey
OEKWJQXRCDYSHL-MHTCSOGVSA-N
4.4 Canonical SMILES
CCCSC1=NC(=C2C(=N1)N(N=N2)C3CC(C(C3O)O)OCCO)NC4CC4C5=CC(=C(C=C5)F)F
4.5 lsomeric SMILES
[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])SC1=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
