3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
44 48 0 0 0 0 0 0 0999 V2000
2.4850 3.9815 0.1409 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.8132 -2.5505 0.7790 N 0 0 0 0 0 0 0 0 0 0 0 0
4.1711 1.6410 0.4259 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1998 -1.2135 0.4128 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.2924 -3.7271 0.3287 N 0 0 0 0 0 0 0 0 0 0 0 0
5.0717 1.1320 -0.4321 N 0 0 0 0 0 0 0 0 0 0 0 0
1.7747 -3.4517 -1.3341 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3992 -4.2317 -0.5223 N 0 0 0 0 0 0 0 0 0 0 0 0
-5.0851 1.8650 -0.8433 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.5795 -1.7493 1.7395 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4954 -0.7901 1.0585 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3981 -2.2730 0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2590 -0.2397 -0.2083 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0563 0.4916 0.7397 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3257 -1.3227 -0.3290 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9165 1.3990 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6429 -3.3548 -0.5962 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7930 -1.1699 0.7386 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0673 0.8579 0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2353 1.0204 -0.2292 C 0 0 0 0 0 0 0 0 0 0 0 0
4.4296 2.9066 1.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6480 -0.2675 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5090 -0.0168 -0.8163 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6015 -2.3946 -1.1662 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5004 2.6952 -0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8970 4.0875 0.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3738 3.5678 -0.8668 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6444 3.1074 -1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.8570 -1.2307 2.3809 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1287 -2.4481 2.3821 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0407 0.7929 0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1563 -2.1659 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2636 1.1491 1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9512 2.8677 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
5.5109 2.9961 1.2206 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6598 -0.5893 -0.1390 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0445 -0.6340 -1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0
3.5130 -2.4588 -1.7518 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4925 3.0320 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 5.0262 0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3341 4.1125 -0.7347 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0686 4.5735 -1.1310 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3705 3.7449 -1.6406 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1864 4.7525 -0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0
1 26 1 0 0 0 0
1 44 1 0 0 0 0
2 5 1 0 0 0 0
2 10 1 0 0 0 0
2 12 1 0 0 0 0
3 6 1 0 0 0 0
3 19 1 0 0 0 0
3 21 1 0 0 0 0
4 12 2 0 0 0 0
4 15 1 0 0 0 0
5 8 2 0 0 0 0
6 23 2 0 0 0 0
7 17 2 0 0 0 0
7 24 1 0 0 0 0
8 17 1 0 0 0 0
9 20 1 0 0 0 0
9 28 2 0 0 0 0
10 11 1 0 0 0 0
10 29 1 0 0 0 0
10 30 1 0 0 0 0
11 14 2 0 0 0 0
11 18 1 0 0 0 0
12 17 1 0 0 0 0
13 15 1 0 0 0 0
13 19 2 0 0 0 0
13 23 1 0 0 0 0
14 16 1 0 0 0 0
14 31 1 0 0 0 0
15 24 2 0 0 0 0
16 20 2 0 0 0 0
16 25 1 0 0 0 0
18 22 2 0 0 0 0
18 32 1 0 0 0 0
19 33 1 0 0 0 0
20 22 1 0 0 0 0
21 26 1 0 0 0 0
21 34 1 0 0 0 0
21 35 1 0 0 0 0
22 36 1 0 0 0 0
23 37 1 0 0 0 0
24 38 1 0 0 0 0
25 27 2 0 0 0 0
25 39 1 0 0 0 0
26 40 1 0 0 0 0
26 41 1 0 0 0 0
27 28 1 0 0 0 0
27 42 1 0 0 0 0
28 43 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
2-[4-[3-(quinolin-6-ylmethyl)triazolo[4,5-b]pyrazin-5-yl]pyrazol-1-yl]ethanol
4.2 InChl
InChI=1S/C19H16N8O/c28-7-6-26-12-15(9-22-26)17-10-21-18-19(23-17)27(25-24-18)11-13-3-4-16-14(8-13)2-1-5-20-16/h1-5,8-10,12,28H,6-7,11H2
4.3 InChlKey
PDMUGYOXRHVNMO-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC2=C(C=CC(=C2)CN3C4=NC(=CN=C4N=N3)C5=CN(N=C5)CCO)N=C1
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
