3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
48 53 0 0 0 0 0 0 0999 V2000
-6.2535 0.7056 0.1692 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.6732 -1.6384 0.0439 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.1765 -2.8839 0.0059 N 0 0 0 0 0 0 0 0 0 0 0 0
0.3742 -3.3567 -0.0532 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3631 0.3820 0.0406 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6799 -1.3750 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7403 -3.5739 -0.0895 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.6717 3.0302 -0.8931 N 0 0 0 0 0 0 0 0 0 0 0 0
4.7074 0.4509 0.0263 N 0 0 0 0 0 0 0 0 0 0 0 0
5.1754 -0.7951 -0.0227 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0520 4.2888 -0.6170 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.6117 -0.4485 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5075 -0.3531 -1.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4777 -0.4425 1.3672 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4746 0.8187 -1.0214 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4470 0.7343 1.3466 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3100 -1.5941 0.0292 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8925 -2.9017 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0840 -3.6514 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6828 -2.7262 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5813 1.5310 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9365 -0.9093 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5736 2.7052 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3158 1.5248 -0.5052 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0386 3.8527 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1058 -1.6453 -0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0728 2.6694 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3119 3.8434 0.7991 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9814 -3.0281 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0089 4.7861 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9438 0.4236 0.1202 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0846 -1.2805 -1.2541 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8972 -0.2464 -2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8464 -0.3996 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0528 -1.3756 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1638 0.8254 -1.8717 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9414 1.7768 -1.0197 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9137 1.6907 1.4008 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1165 0.6795 2.2108 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7855 -0.6514 0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2055 -4.7248 -0.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5120 -4.3662 -0.0903 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9165 0.6839 -1.0581 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0526 2.6747 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7033 4.7220 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8191 -3.7120 -0.1197 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3139 2.4383 -1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0540 5.8084 0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0
1 15 1 0 0 0 0
1 16 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
2 17 1 0 0 0 0
3 19 2 0 0 0 0
4 18 1 0 0 0 0
4 20 1 0 0 0 0
4 42 1 0 0 0 0
5 9 1 0 0 0 0
5 21 1 0 0 0 0
5 22 1 0 0 0 0
6 20 1 0 0 0 0
6 22 2 0 0 0 0
7 20 2 0 0 0 0
7 29 1 0 0 0 0
8 11 1 0 0 0 0
8 23 1 0 0 0 0
8 47 1 0 0 0 0
9 10 2 0 0 0 0
10 26 1 0 0 0 0
11 30 2 0 0 0 0
12 13 1 0 0 0 0
12 14 1 0 0 0 0
12 31 1 0 0 0 0
13 15 1 0 0 0 0
13 32 1 0 0 0 0
13 33 1 0 0 0 0
14 16 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 18 2 0 0 0 0
17 40 1 0 0 0 0
18 19 1 0 0 0 0
19 41 1 0 0 0 0
21 24 2 0 0 0 0
21 27 1 0 0 0 0
22 26 1 0 0 0 0
23 24 1 0 0 0 0
23 25 2 0 0 0 0
24 43 1 0 0 0 0
25 28 1 0 0 0 0
25 30 1 0 0 0 0
26 29 2 0 0 0 0
27 28 2 0 0 0 0
27 44 1 0 0 0 0
28 45 1 0 0 0 0
29 46 1 0 0 0 0
30 48 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-(1H-indazol-6-yl)-N-[1-(oxan-4-yl)pyrazol-4-yl]triazolo[4,5-d]pyrimidin-5-amine
4.2 InChl
InChI=1S/C19H18N10O/c1-2-15(7-16-12(1)8-21-25-16)29-18-17(26-27-29)10-20-19(24-18)23-13-9-22-28(11-13)14-3-5-30-6-4-14/h1-2,7-11,14H,3-6H2,(H,21,25)(H,20,23,24)
4.3 InChlKey
CFNFLNGJQOHNPR-UHFFFAOYSA-N
4.4 Canonical SMILES
C1COCCC1N2C=C(C=N2)NC3=NC=C4C(=N3)N(N=N4)C5=CC6=C(C=C5)C=NN6
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
