3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
41 45 0 1 0 0 0 0 0999 V2000
0.5425 2.4985 0.5047 N 0 0 0 0 0 0 0 0 0 0 0 0
2.5082 -1.5869 0.1050 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6469 3.7733 0.0797 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.0989 0.7002 0.2897 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.4476 4.0585 -0.6255 N 0 0 0 0 0 0 0 0 0 0 0 0
4.0172 -2.5043 -1.2672 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.4415 2.7715 -1.2264 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2273 -2.8238 0.4616 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.3312 -2.5354 -0.2487 N 0 0 0 0 0 0 0 0 0 0 0 0
1.6431 1.8681 1.3401 C 0 0 2 0 0 0 0 0 0 0 0 0
2.2726 0.7025 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1364 1.4865 2.7365 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6210 1.9363 0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8545 -0.5692 0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4064 0.9626 -0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5891 -1.3735 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2357 2.9453 -0.6343 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0325 -0.0288 -0.9001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3027 0.5398 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2600 -2.9357 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9093 -0.7506 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9463 1.5318 -1.0327 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1984 -3.4746 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3440 -1.7885 0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1312 -1.2677 -0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0711 -4.1359 1.0419 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3808 2.6716 1.4728 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9294 1.0287 3.3383 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8014 2.3861 3.2667 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2786 0.8066 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0257 -0.8719 1.4214 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7424 1.9876 -0.3589 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8713 0.1825 -1.5540 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4632 -3.3795 0.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9129 1.3782 -1.5018 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3252 -4.5145 -1.0109 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4133 -1.8851 1.0953 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8926 -0.7858 -1.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.8957 -4.3039 1.7391 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0923 -4.8734 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1169 -4.1899 1.5718 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 14 1 0 0 0 0
2 16 1 0 0 0 0
2 20 1 0 0 0 0
3 5 2 0 0 0 0
4 13 2 0 0 0 0
4 19 1 0 0 0 0
5 17 1 0 0 0 0
6 16 2 0 0 0 0
6 23 1 0 0 0 0
7 17 2 0 0 0 0
7 22 1 0 0 0 0
8 9 1 0 0 0 0
8 24 1 0 0 0 0
8 26 1 0 0 0 0
9 25 2 0 0 0 0
10 11 1 0 0 0 0
10 12 1 0 0 0 0
10 27 1 0 0 0 0
11 14 2 0 0 0 0
11 15 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
12 30 1 0 0 0 0
13 17 1 0 0 0 0
14 31 1 0 0 0 0
15 18 2 0 0 0 0
15 32 1 0 0 0 0
16 18 1 0 0 0 0
18 33 1 0 0 0 0
19 21 1 0 0 0 0
19 22 2 0 0 0 0
20 23 2 0 0 0 0
20 34 1 0 0 0 0
21 24 2 0 0 0 0
21 25 1 0 0 0 0
22 35 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
26 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
3-[(1S)-1-imidazo[1,2-a]pyridin-6-ylethyl]-5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazine
4.2 InChl
InChI=1S/C17H15N9/c1-11(12-3-4-15-18-5-6-25(15)10-12)26-17-16(22-23-26)19-8-14(21-17)13-7-20-24(2)9-13/h3-11H,1-2H3/t11-/m0/s1
4.3 InChlKey
XYDNMOZJKOGZLS-NSHDSACASA-N
4.4 Canonical SMILES
CC(C1=CN2C=CN=C2C=C1)N3C4=NC(=CN=C4N=N3)C5=CN(N=C5)C
4.5 lsomeric SMILES
C[C@@H](C1=CN2C=CN=C2C=C1)N3C4=NC(=CN=C4N=N3)C5=CN(N=C5)C
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
