3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
47 50 0 0 0 0 0 0 0999 V2000
-1.9495 -0.3367 -0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9315 3.2200 -0.0517 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4004 -0.7690 -0.0140 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3254 0.0366 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0
3.6777 -1.2236 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3972 -2.6193 0.0620 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0455 2.6425 0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0
2.2097 2.0326 -0.0491 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.5220 0.5098 0.0159 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.3869 2.6275 0.0309 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1245 -3.4053 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.2750 -2.1758 -0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0921 -2.0899 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8476 -4.2504 1.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8215 -4.2610 -1.2737 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6427 -3.1098 -0.0390 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6962 -0.8284 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7205 -0.3368 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1628 -3.0182 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0937 1.0922 -0.0152 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1318 1.0659 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5616 1.3847 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4405 1.5804 0.0254 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2586 2.9377 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3298 3.8942 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0
5.1738 4.0858 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.6253 1.3143 0.0323 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4952 -5.1345 1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1840 -4.6104 1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0330 -3.6680 2.1535 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2130 -4.6157 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4643 -5.1485 -1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9927 -3.6879 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2253 -4.0392 -0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9552 -2.5447 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9351 -2.5449 -0.9317 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9680 -4.0998 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6471 1.5167 -0.9224 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6267 1.5158 0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3813 1.0508 0.0636 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7199 3.9384 -0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0422 4.7232 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.7004 3.9381 0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0389 4.6884 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9878 4.7233 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0
6.2177 3.7589 0.0331 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6349 0.9314 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
1 20 1 0 0 0 0
2 8 1 0 0 0 0
2 24 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
3 18 1 0 0 0 0
4 17 2 0 0 0 0
5 6 1 0 0 0 0
5 18 2 0 0 0 0
6 19 2 0 0 0 0
7 10 1 0 0 0 0
7 22 1 0 0 0 0
7 25 1 0 0 0 0
8 21 2 0 0 0 0
9 22 2 0 0 0 0
9 27 1 0 0 0 0
10 27 2 0 0 0 0
11 12 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 16 1 0 0 0 0
12 13 2 0 0 0 0
12 17 1 0 0 0 0
13 19 1 0 0 0 0
14 28 1 0 0 0 0
14 29 1 0 0 0 0
14 30 1 0 0 0 0
15 31 1 0 0 0 0
15 32 1 0 0 0 0
15 33 1 0 0 0 0
16 34 1 0 0 0 0
16 35 1 0 0 0 0
16 36 1 0 0 0 0
18 21 1 0 0 0 0
19 37 1 0 0 0 0
20 22 1 0 0 0 0
20 38 1 0 0 0 0
20 39 1 0 0 0 0
21 23 1 0 0 0 0
23 24 2 0 0 0 0
23 40 1 0 0 0 0
24 26 1 0 0 0 0
25 41 1 0 0 0 0
25 42 1 0 0 0 0
25 43 1 0 0 0 0
26 44 1 0 0 0 0
26 45 1 0 0 0 0
26 46 1 0 0 0 0
27 47 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[3-tert-butyl-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]pyrazolo[1,5-d][1,2,4]triazin-7-yl]-5-methyl-1,2-oxazole
4.2 InChl
InChI=1S/C17H20N8O2/c1-10-6-11(23-27-10)15-21-19-7-12-14(17(2,3)4)16(22-25(12)15)26-8-13-18-9-20-24(13)5/h6-7,9H,8H2,1-5H3
4.3 InChlKey
QYSYOGCIDRANAR-UHFFFAOYSA-N
4.4 Canonical SMILES
CC1=CC(=NO1)C2=NN=CC3=C(C(=NN32)OCC4=NC=NN4C)C(C)(C)C
4.5 lsomeric SMILES
-
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
