3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
45 47 0 1 0 0 0 0 0999 V2000
-0.9052 -1.1464 -0.8922 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5726 -2.5896 1.2897 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5151 -3.9508 0.1521 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.4000 -0.1688 -0.0745 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.2801 1.0102 1.7017 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3580 0.4569 -0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2909 -0.4692 0.2959 N 0 0 0 0 0 0 0 0 0 0 0 0
1.8179 -2.6265 -2.2137 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8082 1.3790 0.5971 N 0 0 0 0 0 0 0 0 0 0 0 0
4.2385 3.6210 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0
0.4761 -1.1936 -0.4506 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4087 -1.8670 0.9355 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.8237 -2.7465 0.8500 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.7538 -1.8985 -0.0006 C 0 0 1 0 0 0 0 0 0 0 0 0
1.0557 0.2174 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5808 -0.9106 0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2282 -1.9963 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4569 1.4332 -0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5975 1.8064 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4326 2.4410 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9160 2.2849 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2147 0.7730 0.5027 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0173 1.4911 -0.5680 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4529 0.0424 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2363 2.6985 -1.0727 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3837 1.9087 -0.0312 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2450 -1.1055 1.7095 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2260 -3.0220 1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4131 -2.5053 -0.6312 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.9325 -0.2112 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2100 -1.4504 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5708 1.5856 -0.9382 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3908 -3.0422 2.1309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3400 -4.4593 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2939 3.5073 -0.5429 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.1864 0.7911 -1.3958 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2571 -0.6591 0.8666 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2655 2.3924 -1.4776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7856 3.2169 -1.8653 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0433 3.4134 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9307 1.0414 0.3542 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9880 2.3682 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2898 2.6302 0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5626 4.3379 0.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
5.1734 3.9311 0.5219 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 14 1 0 0 0 0
2 12 1 0 0 0 0
2 33 1 0 0 0 0
3 13 1 0 0 0 0
3 34 1 0 0 0 0
4 16 1 0 0 0 0
4 22 1 0 0 0 0
5 22 2 0 0 0 0
6 7 1 0 0 0 0
6 15 1 0 0 0 0
6 19 1 0 0 0 0
7 24 2 0 0 0 0
8 17 3 0 0 0 0
9 21 2 0 0 0 0
9 24 1 0 0 0 0
10 21 1 0 0 0 0
10 44 1 0 0 0 0
10 45 1 0 0 0 0
11 12 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 13 1 0 0 0 0
12 27 1 0 0 0 0
13 14 1 0 0 0 0
13 28 1 0 0 0 0
14 16 1 0 0 0 0
14 29 1 0 0 0 0
15 18 2 0 0 0 0
16 30 1 0 0 0 0
16 31 1 0 0 0 0
18 20 1 0 0 0 0
18 32 1 0 0 0 0
19 20 2 0 0 0 0
19 21 1 0 0 0 0
20 35 1 0 0 0 0
22 23 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
23 36 1 0 0 0 0
24 37 1 0 0 0 0
25 38 1 0 0 0 0
25 39 1 0 0 0 0
25 40 1 0 0 0 0
26 41 1 0 0 0 0
26 42 1 0 0 0 0
26 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-methylpropanoate
4.2 InChl
InChI=1S/C16H19N5O5/c1-8(2)15(24)25-5-10-12(22)13(23)16(6-17,26-10)11-4-3-9-14(18)19-7-20-21(9)11/h3-4,7-8,10,12-13,22-23H,5H2,1-2H3,(H2,18,19,20)/t10-,12-,13-,16+/m1/s1
4.3 InChlKey
YIHPGVCWGSURHO-VSBTWAGUSA-N
4.4 Canonical SMILES
CC(C)C(=O)OCC1C(C(C(O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O
4.5 lsomeric SMILES
CC(C)C(=O)OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O
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
