3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
38 42 0 0 0 0 0 0 0999 V2000
2.9921 -1.0274 0.1787 N 0 0 0 0 0 0 0 0 0 0 0 0
2.9862 0.3323 0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.9409 -0.5038 -1.6326 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.8493 -0.8025 0.2083 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.2408 -0.5727 -2.0317 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.4698 -0.7394 -1.0853 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0561 -0.8207 2.4292 N 0 0 0 0 0 0 0 0 0 0 0 0
0.8608 -0.4374 -0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6992 -1.5221 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7070 0.6697 0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5560 -0.5204 -0.3062 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3274 2.0603 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5242 -2.9322 -0.1037 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3931 -0.6062 0.8023 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6884 -0.6724 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0957 -1.8789 0.3031 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1374 -0.6592 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5926 -3.7420 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8154 -0.7654 1.1047 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9264 -3.2083 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9776 2.6800 1.2611 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3118 2.7758 -1.1297 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6096 4.0254 1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9437 4.1212 -1.1272 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5928 4.7461 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0722 -0.6167 1.8327 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5350 -3.3486 -0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0
5.0638 -1.4187 0.4588 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4823 -4.8194 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7582 -3.8960 0.3199 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9849 2.1315 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5819 2.3027 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8384 -0.8700 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3358 4.5118 2.1952 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9301 4.6823 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3060 5.7936 0.0714 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9951 -0.8904 2.8093 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.3075 -0.7950 3.1143 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 9 1 0 0 0 0
1 16 1 0 0 0 0
2 10 2 0 0 0 0
3 5 2 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 19 1 0 0 0 0
4 33 1 0 0 0 0
5 17 1 0 0 0 0
6 17 2 0 0 0 0
7 19 1 0 0 0 0
7 37 1 0 0 0 0
7 38 1 0 0 0 0
8 9 2 0 0 0 0
8 10 1 0 0 0 0
8 11 1 0 0 0 0
9 13 1 0 0 0 0
10 12 1 0 0 0 0
11 14 2 0 0 0 0
12 21 2 0 0 0 0
12 22 1 0 0 0 0
13 18 2 0 0 0 0
13 27 1 0 0 0 0
14 15 1 0 0 0 0
14 26 1 0 0 0 0
15 17 1 0 0 0 0
15 19 2 0 0 0 0
16 20 2 0 0 0 0
16 28 1 0 0 0 0
18 20 1 0 0 0 0
18 29 1 0 0 0 0
20 30 1 0 0 0 0
21 23 1 0 0 0 0
21 31 1 0 0 0 0
22 24 2 0 0 0 0
22 32 1 0 0 0 0
23 25 2 0 0 0 0
23 34 1 0 0 0 0
24 25 1 0 0 0 0
24 35 1 0 0 0 0
25 36 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(2-phenylpyrazolo[1,5-a]pyridin-3-yl)-2H-pyrazolo[3,4-c]pyridazin-3-amine
4.2 InChl
InChI=1S/C18H13N7/c19-17-12-10-13(20-22-18(12)23-21-17)15-14-8-4-5-9-25(14)24-16(15)11-6-2-1-3-7-11/h1-10H,(H3,19,21,22,23)
4.3 InChlKey
XVECMUKVOMUNLE-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC5=C(NN=C5N=N4)N
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
